data_4213 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4213 _Entry.Title ; Retro-inverso analogue of G-H loop of VP1 in FMD virus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-05-23 _Entry.Accession_date 1998-05-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 M. Petit . C. . 4213 2 N. Benkirane . . . 4213 3 G. Guichard . . . 4213 4 A. 'Phan Chan Du' . . . 4213 5 M. Cung . T. . 4213 6 J. Briand . P. . 4213 7 S. Muller . . . 4213 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4213 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 102 4213 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2008-07-11 1998-05-23 update BMRB 'Updating non-standard residue' 4213 2 . . 2008-03-24 . update BMRB . 4213 1 . . 2000-03-10 1998-05-23 original author . 4213 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4213 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99121111 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of a retro-inverso peptide analogue mimicking the foot-and-mouth disease virus major antigenic site. Structural basis for its antigenic cross-reactivity with the parent peptide. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 274 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3686 _Citation.Page_last 3692 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Petit . C. . 4213 1 2 N. Benkirane . . . 4213 1 3 G. Guichard . . . 4213 1 4 A. 'Phan Chan Du' . . . 4213 1 5 M. Cung . T. . 4213 1 6 J. Briand . P. . 4213 1 7 S. Muller . . . 4213 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antigen 4213 1 FMDV 4213 1 peptidomimetic 4213 1 retro-inverso 4213 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_A_system _Assembly.Sf_category assembly _Assembly.Sf_framecode A_system _Assembly.Entry_ID 4213 _Assembly.ID 1 _Assembly.Name 'retro-inverso peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; This peptide is a synthetic peptide. It sequence corresponds to the major immunogen region of the Foot-and-Mouth-Disease Virus (FMDV) serotype A variant USA. The goal of this study is to develop a peptide that can be used as a synthetic vaccine. For this reason the authors used a retro-inverso strategy in order to enhance its stability in vivo. Retro-inverso means that it was synthesized using D-residues and sequence was inverted regarding the sequence in the protein (parent peptide - see 1bcv ). The idea is to keep the orientations of the residues side-chains as it is in the parent peptide. For more details about the retro-inverso peptides, the antigenicity and immunogenicity of retro-inverso petidomimetics please see Guichard et al. (1994) Proc. Natl.Acad. Sci. USA , 91, pp 9765-9769 Muller et al. (1995) Peptide Research, 8 pp 138-144. The parent peptide corresponds to the sequence 141-159 of VP1 protein of the capsid of FMD virus. In this retro-inverso peptide the numbering of the residues is made as following : 159 is at its N-terminal part , it correspond to a isobutyl-malonate (LML) in order to mimic the C-terminal part of the parent peptide; At the C-terminal part of the retro-inverso peptidomimetics NH2-CO (CAG) was added in order to mimic the N-terminal of the parent peptide. The Het group NH2-CO has the number 140. All non glycine residues present a D configuration. MLEU presents a L configuration, because it occurred less restraints violations during DYANA calculations than the D isomer. 'LML was introduced in DYANA library as well as D-residues.' 'PHI angles of D-residues were set in the [10,170] interval during structure calculations.' In this peptide we found that the only the region from 151 to 159 is exhibiting structural motifs which are untypical beta-turns. 6 betas turns were found involving the following residues : 156-159 for 53 % of the structures, 155-158 for 30% of the structures , 153-156 for 46 % of the structures, 151-154 for 53% of the structures, 148-151 for 30% of the structures and 145-148 (RGD) for 13 % of the structures. The optimal fit on backbone atoms was found on the 150-158 region with a rmsd of 0.8 A. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4213 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'retro-inverso peptide' 1 $A . . . native . . . . . 4213 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID peptide abbreviation 4213 1 'retro-inverso peptide' system 4213 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A _Entity.Sf_category entity _Entity.Sf_framecode A _Entity.Entry_ID 4213 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'retro-inverso peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXXGXXGXXGXGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'CONH2 is covalently attached to the C terminal glycine G141 by an amide linkage.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'retro-inverso peptide' common 4213 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 159 LML . 4213 1 2 158 DGN . 4213 1 3 157 DAR . 4213 1 4 156 DAL . 4213 1 5 155 DVA . 4213 1 6 154 DAR . 4213 1 7 153 DPR . 4213 1 8 152 DAL . 4213 1 9 151 DLE . 4213 1 10 150 DSN . 4213 1 11 149 GLY . 4213 1 12 148 DPN . 4213 1 13 147 DAS . 4213 1 14 146 GLY . 4213 1 15 145 DAR . 4213 1 16 144 DVA . 4213 1 17 143 GLY . 4213 1 18 142 DSN . 4213 1 19 141 GLY . 4213 1 20 140 NH2 . 4213 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LML 1 1 4213 1 . DGN 2 2 4213 1 . DAR 3 3 4213 1 . DAL 4 4 4213 1 . DVA 5 5 4213 1 . DAR 6 6 4213 1 . DPR 7 7 4213 1 . DAL 8 8 4213 1 . DLE 9 9 4213 1 . DSN 10 10 4213 1 . GLY 11 11 4213 1 . DPN 12 12 4213 1 . DAS 13 13 4213 1 . GLY 14 14 4213 1 . DAR 15 15 4213 1 . DVA 16 16 4213 1 . GLY 17 17 4213 1 . DSN 18 18 4213 1 . GLY 19 19 4213 1 . NH2 20 20 4213 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4213 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $A . . . . . n/a . . . . . . . . . . . . . . . . . . . . . . . . . . . 4213 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4213 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4213 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DSN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSN _Chem_comp.Entry_ID 4213 _Chem_comp.ID DSN _Chem_comp.Provenance . _Chem_comp.Name D-SERINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DSN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DSN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O3' _Chem_comp.Formula_weight 105.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BFW _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:48:02 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 4213 DSN C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4213 DSN InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 InChI InChI 1.03 4213 DSN MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 4213 DSN N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 4213 DSN N[CH](CO)C(O)=O SMILES CACTVS 3.341 4213 DSN O=C(O)C(N)CO SMILES ACDLabs 10.04 4213 DSN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4213 DSN D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 4213 DSN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 2.939 . 10.455 . -1.900 . -0.787 -0.923 0.538 1 . 4213 DSN CA . CA . . C . . R 0 . . . . no no . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 4213 DSN C . C . . C . . N 0 . . . . no no . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 4213 DSN O . O . . O . . N 0 . . . . no no . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 4213 DSN OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -1.749 -3.331 -1.808 5 . 4213 DSN CB . CB . . C . . N 0 . . . . no no . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 4213 DSN OG . OG . . O . . N 0 . . . . no no . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 4213 DSN H . H . . H . . N 0 . . . . no no . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 4213 DSN H2 . H2 . . H . . N 0 . . . . no yes . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 4213 DSN HA . HA . . H . . N 0 . . . . no no . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 4213 DSN HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 4213 DSN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 4213 DSN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 4213 DSN HG . HG . . H . . N 0 . . . . no no . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 4213 DSN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4213 DSN 2 . SING N H no N 2 . 4213 DSN 3 . SING N H2 no N 3 . 4213 DSN 4 . SING CA C no N 4 . 4213 DSN 5 . SING CA CB no N 5 . 4213 DSN 6 . SING CA HA no N 6 . 4213 DSN 7 . DOUB C O no N 7 . 4213 DSN 8 . SING C OXT no N 8 . 4213 DSN 9 . SING OXT HXT no N 9 . 4213 DSN 10 . SING CB OG no N 10 . 4213 DSN 11 . SING CB HB2 no N 11 . 4213 DSN 12 . SING CB HB3 no N 12 . 4213 DSN 13 . SING OG HG no N 13 . 4213 DSN stop_ save_ save_chem_comp_DGN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGN _Chem_comp.Entry_ID 4213 _Chem_comp.ID DGN _Chem_comp.Provenance . _Chem_comp.Name D-GLUTAMINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DGN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Q _Chem_comp.Three_letter_code DGN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H10 N2 O3' _Chem_comp.Formula_weight 146.144 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B74 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:49:35 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(=O)N)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4213 DGN C(CC(=O)N)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4213 DGN InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 4213 DGN N[C@H](CCC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 4213 DGN N[CH](CCC(N)=O)C(O)=O SMILES CACTVS 3.341 4213 DGN O=C(N)CCC(N)C(=O)O SMILES ACDLabs 10.04 4213 DGN ZDXPYRJPNDTMRX-GSVOUGTGSA-N InChIKey InChI 1.03 4213 DGN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4213 DGN D-glutamine 'SYSTEMATIC NAME' ACDLabs 10.04 4213 DGN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 22.834 . 33.480 . 29.804 . 1.852 -0.150 -1.124 1 . 4213 DGN CA . CA . . C . . R 0 . . . . no no . . . . 22.324 . 33.590 . 28.511 . 0.511 0.450 -1.103 2 . 4213 DGN C . C . . C . . N 0 . . . . no no . . . . 21.840 . 32.263 . 28.066 . -0.249 0.021 -2.330 3 . 4213 DGN O . O . . O . . N 0 . . . . no no . . . . 21.313 . 32.123 . 26.945 . -0.022 -1.050 -2.839 4 . 4213 DGN OXT . OXT . . O . . N 0 . . . . no yes . . . . 21.973 . 31.279 . 28.810 . -1.180 0.831 -2.859 5 . 4213 DGN CB . CB . . C . . N 0 . . . . no no . . . . 21.251 . 34.601 . 28.529 . -0.235 -0.013 0.148 6 . 4213 DGN CG . CG . . C . . N 0 . . . . no no . . . . 21.763 . 35.903 . 29.131 . 0.537 0.421 1.394 7 . 4213 DGN CD . CD . . C . . N 0 . . . . no no . . . . 20.648 . 36.832 . 29.130 . -0.198 -0.035 2.627 8 . 4213 DGN OE1 . OE1 . . O . . N 0 . . . . no no . . . . 19.488 . 36.396 . 28.937 . -1.238 -0.649 2.520 9 . 4213 DGN NE2 . NE2 . . N . . N 0 . . . . no no . . . . 21.012 . 38.127 . 29.358 . 0.299 0.237 3.850 10 . 4213 DGN H . H . . H . . N 0 . . . . no no . . . . 23.167 . 34.394 . 30.110 . 2.267 0.097 -2.010 11 . 4213 DGN H2 . H2 . . H . . N 0 . . . . no yes . . . . 23.553 . 32.760 . 29.877 . 1.721 -1.150 -1.134 12 . 4213 DGN HA . HA . . H . . N 0 . . . . no no . . . . 23.105 . 33.918 . 27.786 . 0.600 1.536 -1.091 13 . 4213 DGN HXT . HXT . . H . . N 0 . . . . no yes . . . . 21.662 . 30.427 . 28.524 . -1.669 0.556 -3.647 14 . 4213 DGN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 20.808 . 34.756 . 27.517 . -1.230 0.431 0.164 15 . 4213 DGN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 20.339 . 34.230 . 29.052 . -0.324 -1.100 0.136 16 . 4213 DGN HG2 . HG2 . . H . . N 0 . . . . no no . . . . 22.223 . 35.770 . 30.137 . 1.532 -0.024 1.379 17 . 4213 DGN HG3 . HG3 . . H . . N 0 . . . . no no . . . . 22.667 . 36.300 . 28.613 . 0.626 1.507 1.406 18 . 4213 DGN HE21 . HE21 . . H . . N 0 . . . . no no . . . . 21.955 . 38.481 . 29.515 . -0.173 -0.057 4.643 19 . 4213 DGN HE22 . HE22 . . H . . N 0 . . . . no no . . . . 20.228 . 38.779 . 29.357 . 1.132 0.727 3.936 20 . 4213 DGN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4213 DGN 2 . SING N H no N 2 . 4213 DGN 3 . SING N H2 no N 3 . 4213 DGN 4 . SING CA C no N 4 . 4213 DGN 5 . SING CA CB no N 5 . 4213 DGN 6 . SING CA HA no N 6 . 4213 DGN 7 . DOUB C O no N 7 . 4213 DGN 8 . SING C OXT no N 8 . 4213 DGN 9 . SING OXT HXT no N 9 . 4213 DGN 10 . SING CB CG no N 10 . 4213 DGN 11 . SING CB HB2 no N 11 . 4213 DGN 12 . SING CB HB3 no N 12 . 4213 DGN 13 . SING CG CD no N 13 . 4213 DGN 14 . SING CG HG2 no N 14 . 4213 DGN 15 . SING CG HG3 no N 15 . 4213 DGN 16 . DOUB CD OE1 no N 16 . 4213 DGN 17 . SING CD NE2 no N 17 . 4213 DGN 18 . SING NE2 HE21 no N 18 . 4213 DGN 19 . SING NE2 HE22 no N 19 . 4213 DGN stop_ save_ save_chem_comp_DVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DVA _Chem_comp.Entry_ID 4213 _Chem_comp.ID DVA _Chem_comp.Provenance . _Chem_comp.Name D-VALINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DVA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code DVA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1A7Y _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:52:13 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4213 DVA CC(C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4213 DVA CC(C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4213 DVA CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 4213 DVA InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 4213 DVA KZSNJWFQEVHDMF-SCSAIBSYSA-N InChIKey InChI 1.03 4213 DVA O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 4213 DVA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-methyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4213 DVA D-valine 'SYSTEMATIC NAME' ACDLabs 10.04 4213 DVA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 13.977 . 9.697 . 9.219 . -1.897 -0.306 0.229 1 . 4213 DVA CA . CA . . C . . R 0 . . . . no no . . . . 14.400 . 10.046 . 7.850 . -0.441 -0.465 0.124 2 . 4213 DVA CB . CB . . C . . N 0 . . . . no no . . . . 15.381 . 8.997 . 7.328 . 0.243 0.390 1.191 3 . 4213 DVA CG1 . CG1 . . C . . N 0 . . . . no no . . . . 14.845 . 7.571 . 7.461 . -0.219 -0.056 2.579 4 . 4213 DVA CG2 . CG2 . . C . . N 0 . . . . no no . . . . 15.687 . 9.292 . 5.851 . 1.760 0.224 1.082 5 . 4213 DVA C . C . . C . . N 0 . . . . no no . . . . 15.062 . 11.430 . 7.851 . 0.015 -0.025 -1.242 6 . 4213 DVA O . O . . O . . N 0 . . . . no no . . . . 16.133 . 11.611 . 8.444 . -0.591 0.836 -1.833 7 . 4213 DVA OXT . OXT . . O . . N 0 . . . . no yes . . . . 14.478 . 12.426 . 7.155 . 1.096 -0.590 -1.803 8 . 4213 DVA H . H . . H . . N 0 . . . . no no . . . . 13.322 . 10.397 . 9.567 . -2.300 -0.801 -0.552 9 . 4213 DVA H2 . H2 . . H . . N 0 . . . . no yes . . . . 14.771 . 9.570 . 9.845 . -2.093 0.673 0.083 10 . 4213 DVA HA . HA . . H . . N 0 . . . . no no . . . . 13.506 . 10.069 . 7.183 . -0.178 -1.512 0.275 11 . 4213 DVA HB . HB . . H . . N 0 . . . . no no . . . . 16.305 . 9.060 . 7.948 . -0.018 1.437 1.040 12 . 4213 DVA HG11 . HG11 . . H . . N 0 . . . . no no . . . . 15.560 . 6.805 . 7.080 . 0.268 0.554 3.339 13 . 4213 DVA HG12 . HG12 . . H . . N 0 . . . . no no . . . . 14.547 . 7.351 . 8.512 . -1.300 0.062 2.656 14 . 4213 DVA HG13 . HG13 . . H . . N 0 . . . . no no . . . . 13.850 . 7.469 . 6.967 . 0.042 -1.103 2.730 15 . 4213 DVA HG21 . HG21 . . H . . N 0 . . . . no no . . . . 16.402 . 8.526 . 5.470 . 2.023 -0.822 1.233 16 . 4213 DVA HG22 . HG22 . . H . . N 0 . . . . no no . . . . 14.763 . 9.356 . 5.230 . 2.091 0.542 0.093 17 . 4213 DVA HG23 . HG23 . . H . . N 0 . . . . no no . . . . 16.053 . 10.333 . 5.692 . 2.248 0.834 1.842 18 . 4213 DVA HXT . HXT . . H . . N 0 . . . . no yes . . . . 14.887 . 13.283 . 7.155 . 1.389 -0.308 -2.680 19 . 4213 DVA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4213 DVA 2 . SING N H no N 2 . 4213 DVA 3 . SING N H2 no N 3 . 4213 DVA 4 . SING CA CB no N 4 . 4213 DVA 5 . SING CA C no N 5 . 4213 DVA 6 . SING CA HA no N 6 . 4213 DVA 7 . SING CB CG1 no N 7 . 4213 DVA 8 . SING CB CG2 no N 8 . 4213 DVA 9 . SING CB HB no N 9 . 4213 DVA 10 . SING CG1 HG11 no N 10 . 4213 DVA 11 . SING CG1 HG12 no N 11 . 4213 DVA 12 . SING CG1 HG13 no N 12 . 4213 DVA 13 . SING CG2 HG21 no N 13 . 4213 DVA 14 . SING CG2 HG22 no N 14 . 4213 DVA 15 . SING CG2 HG23 no N 15 . 4213 DVA 16 . DOUB C O no N 16 . 4213 DVA 17 . SING C OXT no N 17 . 4213 DVA 18 . SING OXT HXT no N 18 . 4213 DVA stop_ save_ save_chem_comp_DAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAR _Chem_comp.Entry_ID 4213 _Chem_comp.ID DAR _Chem_comp.Provenance . _Chem_comp.Name D-ARGININE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code DAR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H15 N4 O2' _Chem_comp.Formula_weight 175.209 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1CZQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:53:57 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(C(=O)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 4213 DAR C(C[C@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4213 DAR InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 InChI InChI 1.03 4213 DAR N[C@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 4213 DAR N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 4213 DAR O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 4213 DAR ODKSFYDXXFIFQN-SCSAIBSYSA-O InChIKey InChI 1.03 4213 DAR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID amino{[(4R)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 4213 DAR [amino-[[(4R)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4213 DAR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 17.418 . -6.202 . 32.216 . -2.318 1.786 -0.308 1 . 4213 DAR CA . CA . . C . . R 0 . . . . no no . . . . 18.673 . -6.893 . 32.489 . -2.260 0.486 0.373 2 . 4213 DAR CB . CB . . C . . N 0 . . . . no no . . . . 18.480 . -8.408 . 32.369 . -1.023 -0.282 -0.099 3 . 4213 DAR CG . CG . . C . . N 0 . . . . no no . . . . 18.169 . -8.847 . 30.969 . 0.238 0.463 0.342 4 . 4213 DAR CD . CD . . C . . N 0 . . . . no no . . . . 19.397 . -8.762 . 30.070 . 1.475 -0.305 -0.130 5 . 4213 DAR NE . NE . . N . . N 0 . . . . no no . . . . 19.715 . -7.408 . 29.607 . 2.683 0.409 0.292 6 . 4213 DAR CZ . CZ . . C . . N 0 . . . . no no . . . . 20.121 . -7.134 . 28.370 . 3.917 -0.093 -0.019 7 . 4213 DAR NH1 . NH1 . . N . . N 0 . . . . no no . . . . 20.248 . -8.118 . 27.481 . 4.020 -1.229 -0.705 8 . 4213 DAR NH2 . NH2 . . N . . N 1 . . . . no no . . . . 20.409 . -5.891 . 28.015 . 5.015 0.556 0.365 9 . 4213 DAR C . C . . C . . N 0 . . . . no no . . . . 19.313 . -6.582 . 33.833 . -3.499 -0.308 0.047 10 . 4213 DAR O . O . . O . . N 0 . . . . no no . . . . 19.994 . -7.423 . 34.421 . -3.870 -1.327 0.838 11 . 4213 DAR OXT . OXT . . O . . N 0 . . . . no yes . . . . 19.100 . -5.379 . 34.342 . -4.157 -0.028 -0.926 12 . 4213 DAR H . H . . H . . N 0 . . . . no no . . . . 17.546 . -5.193 . 32.295 . -2.371 1.593 -1.297 13 . 4213 DAR H2 . H2 . . H . . N 0 . . . . no yes . . . . 16.660 . -6.537 . 32.811 . -3.196 2.210 -0.048 14 . 4213 DAR HA . HA . . H . . N 0 . . . . no no . . . . 19.378 . -6.505 . 31.717 . -2.201 0.642 1.450 15 . 4213 DAR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 19.363 . -8.955 . 32.771 . -1.027 -1.281 0.338 16 . 4213 DAR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 17.702 . -8.768 . 33.082 . -1.037 -0.361 -1.186 17 . 4213 DAR HG2 . HG2 . . H . . N 0 . . . . no no . . . . 17.721 . -9.868 . 30.951 . 0.242 1.462 -0.095 18 . 4213 DAR HG3 . HG3 . . H . . N 0 . . . . no no . . . . 17.311 . -8.275 . 30.543 . 0.253 0.542 1.429 19 . 4213 DAR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 20.280 . -9.218 . 30.574 . 1.471 -1.303 0.307 20 . 4213 DAR HD3 . HD3 . . H . . N 0 . . . . no no . . . . 19.293 . -9.455 . 29.202 . 1.461 -0.383 -1.217 21 . 4213 DAR HE . HE . . H . . N 0 . . . . no no . . . . 20.411 . -7.025 . 30.246 . 2.608 1.236 0.793 22 . 4213 DAR HH11 . HH11 . . H . . N 0 . . . . no no . . . . 20.559 . -7.907 . 26.532 . 3.221 -1.701 -0.985 23 . 4213 DAR HH12 . HH12 . . H . . N 0 . . . . no no . . . . 19.362 . -8.621 . 27.426 . 4.896 -1.584 -0.926 24 . 4213 DAR HH21 . HH21 . . H . . N 0 . . . . no no . . . . 20.311 . -5.137 . 28.695 . 5.890 0.200 0.145 25 . 4213 DAR HH22 . HH22 . . H . . N 0 . . . . no no . . . . 20.720 . -5.680 . 27.066 . 4.940 1.384 0.865 26 . 4213 DAR HXT . HXT . . H . . N 0 . . . . no yes . . . . 19.499 . -5.184 . 35.181 . . . . 27 . 4213 DAR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4213 DAR 2 . SING N H no N 2 . 4213 DAR 3 . SING N H2 no N 3 . 4213 DAR 4 . SING CA CB no N 4 . 4213 DAR 5 . SING CA C no N 5 . 4213 DAR 6 . SING CA HA no N 6 . 4213 DAR 7 . SING CB CG no N 7 . 4213 DAR 8 . SING CB HB2 no N 8 . 4213 DAR 9 . SING CB HB3 no N 9 . 4213 DAR 10 . SING CG CD no N 10 . 4213 DAR 11 . SING CG HG2 no N 11 . 4213 DAR 12 . SING CG HG3 no N 12 . 4213 DAR 13 . SING CD NE no N 13 . 4213 DAR 14 . SING CD HD2 no N 14 . 4213 DAR 15 . SING CD HD3 no N 15 . 4213 DAR 16 . SING NE CZ no N 16 . 4213 DAR 17 . SING NE HE no N 17 . 4213 DAR 18 . SING CZ NH1 no N 18 . 4213 DAR 19 . DOUB CZ NH2 no N 19 . 4213 DAR 20 . SING NH1 HH11 no N 20 . 4213 DAR 21 . SING NH1 HH12 no N 21 . 4213 DAR 22 . SING NH2 HH21 no N 22 . 4213 DAR 23 . SING NH2 HH22 no N 23 . 4213 DAR 24 . DOUB C O no N 24 . 4213 DAR 25 . SING C OXT no N 25 . 4213 DAR 26 . SING OXT HXT no N 26 . 4213 DAR stop_ save_ save_chem_comp_DAS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAS _Chem_comp.Entry_ID 4213 _Chem_comp.ID DAS _Chem_comp.Provenance . _Chem_comp.Name 'D-ASPARTIC ACID' _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DSP _Chem_comp.One_letter_code D _Chem_comp.Three_letter_code DAS _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O4' _Chem_comp.Formula_weight 133.103 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AN1 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:59:20 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 4213 DAS C([C@H](C(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4213 DAS CKLJMWTZIZZHCS-UWTATZPHSA-N InChIKey InChI 1.03 4213 DAS InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 4213 DAS N[C@H](CC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 4213 DAS N[CH](CC(O)=O)C(O)=O SMILES CACTVS 3.341 4213 DAS O=C(O)CC(N)C(=O)O SMILES ACDLabs 10.04 4213 DAS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminobutanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4213 DAS 'D-aspartic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4213 DAS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 17.583 . 59.747 . 30.265 . 1.659 -0.052 -0.266 1 . 4213 DAS CA . CA . . C . . R 0 . . . . no no . . . . 18.873 . 59.859 . 30.954 . 0.266 0.365 -0.472 2 . 4213 DAS C . C . . C . . N 0 . . . . no no . . . . 19.982 . 60.297 . 29.948 . -0.163 0.007 -1.872 3 . 4213 DAS O . O . . O . . N 0 . . . . no no . . . . 19.687 . 60.632 . 28.810 . 0.320 -0.951 -2.425 4 . 4213 DAS CB . CB . . C . . N 0 . . . . no no . . . . 18.788 . 60.798 . 32.128 . -0.634 -0.350 0.535 5 . 4213 DAS CG . CG . . C . . N 0 . . . . no no . . . . 18.684 . 62.225 . 31.716 . -0.205 0.007 1.935 6 . 4213 DAS OD1 . OD1 . . O . . N 0 . . . . no no . . . . 17.604 . 62.665 . 31.218 . 0.725 0.757 2.108 7 . 4213 DAS OD2 . OD2 . . O . . N 0 . . . . no no . . . . 19.688 . 62.908 . 31.932 . -0.857 -0.507 2.989 8 . 4213 DAS OXT . OXT . . O . . N 0 . . . . no yes . . . . 21.246 . 60.177 . 30.330 . -1.082 0.754 -2.503 9 . 4213 DAS H . H . . H . . N 0 . . . . no no . . . . 16.857 . 59.460 . 30.922 . 2.199 0.359 -1.012 10 . 4213 DAS H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.633 . 59.124 . 29.458 . 1.687 -1.051 -0.405 11 . 4213 DAS HA . HA . . H . . N 0 . . . . no no . . . . 19.145 . 58.856 . 31.359 . 0.185 1.442 -0.331 12 . 4213 DAS HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.949 . 60.515 . 32.806 . -1.668 -0.040 0.382 13 . 4213 DAS HB3 . HB3 . . H . . N 0 . . . . no no . . . . 19.644 . 60.644 . 32.825 . -0.553 -1.428 0.395 14 . 4213 DAS HD2 . HD2 . . H . . N 0 . . . . no no . . . . 19.621 . 63.818 . 31.669 . -0.582 -0.277 3.887 15 . 4213 DAS HXT . HXT . . H . . N 0 . . . . no yes . . . . 21.921 . 60.443 . 29.717 . -1.358 0.524 -3.401 16 . 4213 DAS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4213 DAS 2 . SING N H no N 2 . 4213 DAS 3 . SING N H2 no N 3 . 4213 DAS 4 . SING CA C no N 4 . 4213 DAS 5 . SING CA CB no N 5 . 4213 DAS 6 . SING CA HA no N 6 . 4213 DAS 7 . DOUB C O no N 7 . 4213 DAS 8 . SING C OXT no N 8 . 4213 DAS 9 . SING CB CG no N 9 . 4213 DAS 10 . SING CB HB2 no N 10 . 4213 DAS 11 . SING CB HB3 no N 11 . 4213 DAS 12 . DOUB CG OD1 no N 12 . 4213 DAS 13 . SING CG OD2 no N 13 . 4213 DAS 14 . SING OD2 HD2 no N 14 . 4213 DAS 15 . SING OXT HXT no N 15 . 4213 DAS stop_ save_ save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 4213 _Chem_comp.ID DPN _Chem_comp.Provenance . _Chem_comp.Name D-PHENYLALANINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DPN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DPN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 12:00:47 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4213 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4213 DPN COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 4213 DPN InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 InChI InChI 1.03 4213 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 4213 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.341 4213 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 10.04 4213 DPN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4213 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 4213 DPN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 34.692 . 5.147 . 11.886 . -1.074 1.447 0.824 1 . 4213 DPN CA . CA . . C . . R 0 . . . . no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 4213 DPN C . C . . C . . N 0 . . . . no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 4213 DPN O . O . . O . . N 0 . . . . no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 4213 DPN OXT . OXT . . O . . N 0 . . . . no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 4213 DPN CB . CB . . C . . N 0 . . . . no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 4213 DPN CG . CG . . C . . N 0 . . . . yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 4213 DPN CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 4213 DPN CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 4213 DPN CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 4213 DPN CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 4213 DPN CZ . CZ . . C . . N 0 . . . . yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 4213 DPN H . H . . H . . N 0 . . . . no no . . . . 34.702 . 4.148 . 11.849 . -1.317 2.086 0.082 13 . 4213 DPN H2 . H2 . . H . . N 0 . . . . no yes . . . . 35.518 . 5.472 . 12.347 . -1.589 1.658 1.666 14 . 4213 DPN HA . HA . . H . . N 0 . . . . no no . . . . 34.119 . 4.977 . 9.862 . -1.019 -0.614 1.229 15 . 4213 DPN HXT . HXT . . H . . N 0 . . . . no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 4213 DPN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 36.529 . 4.894 . 9.889 . -0.644 -1.260 -1.170 17 . 4213 DPN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 35.996 . 6.431 . 9.045 . -0.627 0.468 -1.597 18 . 4213 DPN HD1 . HD1 . . H . . N 0 . . . . no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 4213 DPN HD2 . HD2 . . H . . N 0 . . . . no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 4213 DPN HE1 . HE1 . . H . . N 0 . . . . no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 4213 DPN HE2 . HE2 . . H . . N 0 . . . . no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 4213 DPN HZ . HZ . . H . . N 0 . . . . no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 4213 DPN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4213 DPN 2 . SING N H no N 2 . 4213 DPN 3 . SING N H2 no N 3 . 4213 DPN 4 . SING CA C no N 4 . 4213 DPN 5 . SING CA CB no N 5 . 4213 DPN 6 . SING CA HA no N 6 . 4213 DPN 7 . DOUB C O no N 7 . 4213 DPN 8 . SING C OXT no N 8 . 4213 DPN 9 . SING OXT HXT no N 9 . 4213 DPN 10 . SING CB CG no N 10 . 4213 DPN 11 . SING CB HB2 no N 11 . 4213 DPN 12 . SING CB HB3 no N 12 . 4213 DPN 13 . DOUB CG CD1 yes N 13 . 4213 DPN 14 . SING CG CD2 yes N 14 . 4213 DPN 15 . SING CD1 CE1 yes N 15 . 4213 DPN 16 . SING CD1 HD1 no N 16 . 4213 DPN 17 . DOUB CD2 CE2 yes N 17 . 4213 DPN 18 . SING CD2 HD2 no N 18 . 4213 DPN 19 . DOUB CE1 CZ yes N 19 . 4213 DPN 20 . SING CE1 HE1 no N 20 . 4213 DPN 21 . SING CE2 CZ yes N 21 . 4213 DPN 22 . SING CE2 HE2 no N 22 . 4213 DPN 23 . SING CZ HZ no N 23 . 4213 DPN stop_ save_ save_chem_comp_DLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLE _Chem_comp.Entry_ID 4213 _Chem_comp.ID DLE _Chem_comp.Provenance . _Chem_comp.Name D-LEUCINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code DLE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1GMK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 12:02:43 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4213 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4213 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4213 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 4213 DLE InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 4213 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 4213 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 4213 DLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4213 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 4213 DLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 4213 DLE CA . CA . . C . . R 0 . . . . no no . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 4213 DLE CB . CB . . C . . N 0 . . . . no no . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 4213 DLE CG . CG . . C . . N 0 . . . . no no . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 4213 DLE CD1 . CD1 . . C . . N 0 . . . . no no . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 4213 DLE CD2 . CD2 . . C . . N 0 . . . . no no . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 4213 DLE C . C . . C . . N 0 . . . . no no . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 4213 DLE O . O . . O . . N 0 . . . . no no . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 4213 DLE OXT . OXT . . O . . N 0 . . . . no yes . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 4213 DLE H . H . . H . . N 0 . . . . no no . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 4213 DLE H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 4213 DLE HA . HA . . H . . N 0 . . . . no no . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 4213 DLE HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 4213 DLE HB3 . HB3 . . H . . N 0 . . . . no no . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 4213 DLE HG . HG . . H . . N 0 . . . . no no . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 4213 DLE HD11 . HD11 . . H . . N 0 . . . . no no . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 4213 DLE HD12 . HD12 . . H . . N 0 . . . . no no . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 4213 DLE HD13 . HD13 . . H . . N 0 . . . . no no . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 4213 DLE HD21 . HD21 . . H . . N 0 . . . . no no . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 4213 DLE HD22 . HD22 . . H . . N 0 . . . . no no . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 4213 DLE HD23 . HD23 . . H . . N 0 . . . . no no . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 4213 DLE HXT . HXT . . H . . N 0 . . . . no yes . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 4213 DLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4213 DLE 2 . SING N H no N 2 . 4213 DLE 3 . SING N H2 no N 3 . 4213 DLE 4 . SING CA CB no N 4 . 4213 DLE 5 . SING CA C no N 5 . 4213 DLE 6 . SING CA HA no N 6 . 4213 DLE 7 . SING CB CG no N 7 . 4213 DLE 8 . SING CB HB2 no N 8 . 4213 DLE 9 . SING CB HB3 no N 9 . 4213 DLE 10 . SING CG CD1 no N 10 . 4213 DLE 11 . SING CG CD2 no N 11 . 4213 DLE 12 . SING CG HG no N 12 . 4213 DLE 13 . SING CD1 HD11 no N 13 . 4213 DLE 14 . SING CD1 HD12 no N 14 . 4213 DLE 15 . SING CD1 HD13 no N 15 . 4213 DLE 16 . SING CD2 HD21 no N 16 . 4213 DLE 17 . SING CD2 HD22 no N 17 . 4213 DLE 18 . SING CD2 HD23 no N 18 . 4213 DLE 19 . DOUB C O no N 19 . 4213 DLE 20 . SING C OXT no N 20 . 4213 DLE 21 . SING OXT HXT no N 21 . 4213 DLE stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 4213 _Chem_comp.ID DAL _Chem_comp.Provenance . _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 12:04:02 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4213 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4213 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4213 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 4213 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 4213 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 4213 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 4213 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4213 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 4213 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 4213 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 4213 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 4213 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 4213 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 4213 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 4213 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 4213 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 4213 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 4213 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 4213 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 4213 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 4213 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 4213 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4213 DAL 2 . SING N H no N 2 . 4213 DAL 3 . SING N H2 no N 3 . 4213 DAL 4 . SING CA CB no N 4 . 4213 DAL 5 . SING CA C no N 5 . 4213 DAL 6 . SING CA HA no N 6 . 4213 DAL 7 . SING CB HB1 no N 7 . 4213 DAL 8 . SING CB HB2 no N 8 . 4213 DAL 9 . SING CB HB3 no N 9 . 4213 DAL 10 . DOUB C O no N 10 . 4213 DAL 11 . SING C OXT no N 11 . 4213 DAL 12 . SING OXT HXT no N 12 . 4213 DAL stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 4213 _Chem_comp.ID DPR _Chem_comp.Provenance . _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 12:05:25 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 4213 DPR C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 4213 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 4213 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 4213 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 4213 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 4213 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 4213 DPR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 4213 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 4213 DPR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 4213 DPR CA . CA . . C . . R 0 . . . . no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 4213 DPR CB . CB . . C . . N 0 . . . . no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 4213 DPR CG . CG . . C . . N 0 . . . . no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 4213 DPR CD . CD . . C . . N 0 . . . . no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 4213 DPR C . C . . C . . N 0 . . . . no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 4213 DPR O . O . . O . . N 0 . . . . no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 4213 DPR OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 4213 DPR H . H . . H . . N 0 . . . . no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 4213 DPR HA . HA . . H . . N 0 . . . . no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 4213 DPR HB2 . HB2 . . H . . N 0 . . . . no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 4213 DPR HB3 . HB3 . . H . . N 0 . . . . no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 4213 DPR HG2 . HG2 . . H . . N 0 . . . . no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 4213 DPR HG3 . HG3 . . H . . N 0 . . . . no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 4213 DPR HD2 . HD2 . . H . . N 0 . . . . no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 4213 DPR HD3 . HD3 . . H . . N 0 . . . . no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 4213 DPR HXT . HXT . . H . . N 0 . . . . no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 4213 DPR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4213 DPR 2 . SING N CD no N 2 . 4213 DPR 3 . SING N H no N 3 . 4213 DPR 4 . SING CA CB no N 4 . 4213 DPR 5 . SING CA C no N 5 . 4213 DPR 6 . SING CA HA no N 6 . 4213 DPR 7 . SING CB CG no N 7 . 4213 DPR 8 . SING CB HB2 no N 8 . 4213 DPR 9 . SING CB HB3 no N 9 . 4213 DPR 10 . SING CG CD no N 10 . 4213 DPR 11 . SING CG HG2 no N 11 . 4213 DPR 12 . SING CG HG3 no N 12 . 4213 DPR 13 . SING CD HD2 no N 13 . 4213 DPR 14 . SING CD HD3 no N 14 . 4213 DPR 15 . DOUB C O no N 15 . 4213 DPR 16 . SING C OXT no N 16 . 4213 DPR 17 . SING OXT HXT no N 17 . 4213 DPR stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4213 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 13:32:02 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 4213 NH2 N SMILES ACDLabs 10.04 4213 NH2 [NH2] SMILES CACTVS 3.341 4213 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4213 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4213 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4213 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4213 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 4213 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4213 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4213 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4213 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4213 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 4213 NH2 2 . SING N HN2 no N 2 . 4213 NH2 stop_ save_ save_chem_comp_LML _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LML _Chem_comp.Entry_ID 4213 _Chem_comp.ID LML _Chem_comp.Provenance . _Chem_comp.Name 'ISOBUTYL MALONIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code LML _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LML _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H12 O4' _Chem_comp.Formula_weight 160.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BFW _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 12:15:01 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)CC(C(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 4213 LML CC(C)CC(C(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4213 LML CC(C)CC(C(O)=O)C(O)=O SMILES CACTVS 3.341 4213 LML CC(C)CC(C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 4213 LML FTKIARCSSZWRFJ-UHFFFAOYSA-N InChIKey InChI 1.03 4213 LML InChI=1S/C7H12O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11) InChI InChI 1.03 4213 LML O=C(O)C(C(=O)O)CC(C)C SMILES ACDLabs 10.04 4213 LML stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-(2-methylpropyl)propanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4213 LML '(2-methylpropyl)propanedioic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4213 LML stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . -3.518 . 3.119 . 2.467 . -0.967 -0.060 -1.598 1 . 4213 LML O1 . O1 . . O . . N 0 . . . . no no . . . . -4.813 . 3.174 . 2.371 . -1.980 0.592 -1.509 2 . 4213 LML OXT . OXT . . O . . N 0 . . . . no no . . . . -2.922 . 3.617 . 3.509 . -0.567 -0.518 -2.794 3 . 4213 LML CA . CA . . C . . N 0 . . . . no no . . . . -2.711 . 2.484 . 1.374 . -0.154 -0.360 -0.365 4 . 4213 LML CB . CB . . C . . N 0 . . . . no no . . . . -1.468 . 3.192 . 0.831 . -0.825 0.273 0.854 5 . 4213 LML CG . CG . . C . . N 0 . . . . no no . . . . -1.596 . 4.701 . 0.615 . 0.001 -0.031 2.106 6 . 4213 LML CD1 . CD1 . . C . . N 0 . . . . no no . . . . -1.012 . 5.476 . 1.798 . -0.669 0.601 3.326 7 . 4213 LML CD2 . CD2 . . C . . N 0 . . . . no no . . . . -0.963 . 5.121 . -0.714 . 0.090 -1.546 2.302 8 . 4213 LML C . C . . C . . N 0 . . . . no no . . . . -2.421 . 1.108 . 1.977 . 1.232 0.208 -0.528 9 . 4213 LML O . O . . O . . N 0 . . . . no no . . . . -2.437 . 0.944 . 3.196 . 1.641 1.035 0.251 10 . 4213 LML O2 . O2 . . O . . N 0 . . . . no yes . . . . -2.163 . 0.154 . 1.095 . 2.012 -0.203 -1.540 11 . 4213 LML HXT . HXT . . H . . N 0 . . . . no no . . . . -1.975 . 3.576 . 3.579 . -1.089 -0.326 -3.585 12 . 4213 LML HA . HA . . H . . N 0 . . . . no no . . . . -3.400 . 2.357 . 0.539 . -0.090 -1.439 -0.226 13 . 4213 LML HB1 . HB1 . . H . . N 0 . . . . no no . . . . -1.198 . 2.732 . -0.119 . -1.827 -0.138 0.972 14 . 4213 LML HB2 . HB2 . . H . . N 0 . . . . no no . . . . -0.642 . 3.012 . 1.519 . -0.888 1.352 0.715 15 . 4213 LML HG . HG . . H . . N 0 . . . . no no . . . . -2.656 . 4.949 . 0.559 . 1.003 0.379 1.988 16 . 4213 LML HD11 . HD11 . . H . . N 0 . . . . no no . . . . -0.480 . 4.789 . 2.456 . -0.081 0.384 4.218 17 . 4213 LML HD12 . HD12 . . H . . N 0 . . . . no no . . . . -0.321 . 6.234 . 1.429 . -0.733 1.680 3.187 18 . 4213 LML HD13 . HD13 . . H . . N 0 . . . . no no . . . . -1.819 . 5.959 . 2.350 . -1.672 0.190 3.444 19 . 4213 LML HD21 . HD21 . . H . . N 0 . . . . no no . . . . -1.745 . 5.265 . -1.459 . -0.911 -1.957 2.419 20 . 4213 LML HD22 . HD22 . . H . . N 0 . . . . no no . . . . -0.415 . 6.052 . -0.576 . 0.568 -1.997 1.432 21 . 4213 LML HD23 . HD23 . . H . . N 0 . . . . no no . . . . -0.279 . 4.342 . -1.052 . 0.679 -1.763 3.193 22 . 4213 LML HO2 . HO2 . . H . . N 0 . . . . no no . . . . -1.982 . -0.700 . 1.469 . 2.901 0.161 -1.644 23 . 4213 LML stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 4213 LML 2 . SING C1 OXT no N 2 . 4213 LML 3 . SING C1 CA no N 3 . 4213 LML 4 . SING OXT HXT no N 4 . 4213 LML 5 . SING CA CB no N 5 . 4213 LML 6 . SING CA C no N 6 . 4213 LML 7 . SING CA HA no N 7 . 4213 LML 8 . SING CB CG no N 8 . 4213 LML 9 . SING CB HB1 no N 9 . 4213 LML 10 . SING CB HB2 no N 10 . 4213 LML 11 . SING CG CD1 no N 11 . 4213 LML 12 . SING CG CD2 no N 12 . 4213 LML 13 . SING CG HG no N 13 . 4213 LML 14 . SING CD1 HD11 no N 14 . 4213 LML 15 . SING CD1 HD12 no N 15 . 4213 LML 16 . SING CD1 HD13 no N 16 . 4213 LML 17 . SING CD2 HD21 no N 17 . 4213 LML 18 . SING CD2 HD22 no N 18 . 4213 LML 19 . SING CD2 HD23 no N 19 . 4213 LML 20 . DOUB C O no N 20 . 4213 LML 21 . SING C O2 no N 21 . 4213 LML 22 . SING O2 HO2 no N 22 . 4213 LML stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4213 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'retro-inverso peptide' . . . 1 $A . . 2.6 . . mM . . . . 4213 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4213 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.7 . n/a 4213 1 pressure 1 . atm 4213 1 temperature 285 . K 4213 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4213 _Software.ID 1 _Software.Name DYANA _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4213 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4213 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 400 . . . 4213 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4213 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4213 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4213 1 3 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4213 1 4 ROESY no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4213 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref _Chem_shift_reference.Entry_ID 4213 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O protons . . . . ppm . internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4213 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4213 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4213 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LML HA H 1 3.398 0.005 . 1 . . . . . . . . 4213 1 2 . 1 1 1 1 LML HB2 H 1 1.851 0.008 . 2 . . . . . . . . 4213 1 3 . 1 1 1 1 LML HB3 H 1 1.585 0.007 . 2 . . . . . . . . 4213 1 4 . 1 1 1 1 LML HG H 1 1.444 0.008 . 1 . . . . . . . . 4213 1 5 . 1 1 1 1 LML HD1 H 1 0.896 0.005 . 1 . . . . . . . . 4213 1 6 . 1 1 1 1 LML HD2 H 1 0.896 0.005 . 1 . . . . . . . . 4213 1 7 . 1 1 2 2 DGN H H 1 8.766 0.006 . 1 . . . . . . . . 4213 1 8 . 1 1 2 2 DGN HA H 1 4.384 0.008 . 1 . . . . . . . . 4213 1 9 . 1 1 2 2 DGN HB2 H 1 2.395 0.005 . 2 . . . . . . . . 4213 1 10 . 1 1 2 2 DGN HB3 H 1 2.260 0.011 . 2 . . . . . . . . 4213 1 11 . 1 1 2 2 DGN HG2 H 1 1.938 0.007 . 1 . . . . . . . . 4213 1 12 . 1 1 2 2 DGN HG3 H 1 1.938 0.007 . 1 . . . . . . . . 4213 1 13 . 1 1 3 3 DAR H H 1 8.840 0.006 . 1 . . . . . . . . 4213 1 14 . 1 1 3 3 DAR HA H 1 4.209 0.007 . 1 . . . . . . . . 4213 1 15 . 1 1 3 3 DAR HB2 H 1 1.872 0.010 . 2 . . . . . . . . 4213 1 16 . 1 1 3 3 DAR HB3 H 1 1.802 0.007 . 2 . . . . . . . . 4213 1 17 . 1 1 3 3 DAR HG2 H 1 1.666 0.008 . 1 . . . . . . . . 4213 1 18 . 1 1 3 3 DAR HG3 H 1 1.666 0.008 . 1 . . . . . . . . 4213 1 19 . 1 1 3 3 DAR HD2 H 1 3.187 0.006 . 1 . . . . . . . . 4213 1 20 . 1 1 3 3 DAR HD3 H 1 3.187 0.006 . 1 . . . . . . . . 4213 1 21 . 1 1 3 3 DAR HE H 1 7.831 0.005 . 1 . . . . . . . . 4213 1 22 . 1 1 4 4 DAL H H 1 8.221 0.004 . 1 . . . . . . . . 4213 1 23 . 1 1 4 4 DAL HA H 1 4.281 0.001 . 1 . . . . . . . . 4213 1 24 . 1 1 4 4 DAL HB H 1 1.373 0.004 . 1 . . . . . . . . 4213 1 25 . 1 1 5 5 DVA H H 1 8.135 0.006 . 1 . . . . . . . . 4213 1 26 . 1 1 5 5 DVA HA H 1 4.052 0.007 . 1 . . . . . . . . 4213 1 27 . 1 1 5 5 DVA HB H 1 2.040 0.012 . 1 . . . . . . . . 4213 1 28 . 1 1 5 5 DVA HG1 H 1 0.955 0.005 . 1 . . . . . . . . 4213 1 29 . 1 1 5 5 DVA HG2 H 1 0.918 0.014 . 1 . . . . . . . . 4213 1 30 . 1 1 6 6 DAR H H 1 8.551 0.006 . 1 . . . . . . . . 4213 1 31 . 1 1 6 6 DAR HA H 1 4.643 0.007 . 1 . . . . . . . . 4213 1 32 . 1 1 6 6 DAR HB2 H 1 1.841 0.008 . 1 . . . . . . . . 4213 1 33 . 1 1 6 6 DAR HB3 H 1 1.841 0.008 . 1 . . . . . . . . 4213 1 34 . 1 1 6 6 DAR HG2 H 1 1.729 0.005 . 2 . . . . . . . . 4213 1 35 . 1 1 6 6 DAR HG3 H 1 1.666 0.005 . 2 . . . . . . . . 4213 1 36 . 1 1 6 6 DAR HD2 H 1 3.208 0.007 . 1 . . . . . . . . 4213 1 37 . 1 1 6 6 DAR HD3 H 1 3.208 0.007 . 1 . . . . . . . . 4213 1 38 . 1 1 6 6 DAR HE H 1 7.256 0.005 . 1 . . . . . . . . 4213 1 39 . 1 1 7 7 DPR HA H 1 4.382 0.005 . 1 . . . . . . . . 4213 1 40 . 1 1 7 7 DPR HB2 H 1 2.307 0.015 . 2 . . . . . . . . 4213 1 41 . 1 1 7 7 DPR HB3 H 1 1.885 0.008 . 2 . . . . . . . . 4213 1 42 . 1 1 7 7 DPR HG2 H 1 2.018 0.008 . 1 . . . . . . . . 4213 1 43 . 1 1 7 7 DPR HG3 H 1 2.018 0.008 . 1 . . . . . . . . 4213 1 44 . 1 1 7 7 DPR HD2 H 1 3.838 0.008 . 2 . . . . . . . . 4213 1 45 . 1 1 7 7 DPR HD3 H 1 3.639 0.009 . 2 . . . . . . . . 4213 1 46 . 1 1 8 8 DAL H H 1 8.573 0.004 . 1 . . . . . . . . 4213 1 47 . 1 1 8 8 DAL HA H 1 4.281 0.002 . 1 . . . . . . . . 4213 1 48 . 1 1 8 8 DAL HB H 1 1.389 0.006 . 1 . . . . . . . . 4213 1 49 . 1 1 9 9 DLE H H 1 8.448 0.005 . 1 . . . . . . . . 4213 1 50 . 1 1 9 9 DLE HA H 1 4.380 0.005 . 1 . . . . . . . . 4213 1 51 . 1 1 9 9 DLE HB2 H 1 1.676 0.015 . 1 . . . . . . . . 4213 1 52 . 1 1 9 9 DLE HB3 H 1 1.676 0.015 . 1 . . . . . . . . 4213 1 53 . 1 1 9 9 DLE HG H 1 1.635 0.005 . 1 . . . . . . . . 4213 1 54 . 1 1 9 9 DLE HD1 H 1 0.926 0.005 . 1 . . . . . . . . 4213 1 55 . 1 1 9 9 DLE HD2 H 1 0.873 0.008 . 1 . . . . . . . . 4213 1 56 . 1 1 10 10 DSN H H 1 8.442 0.014 . 1 . . . . . . . . 4213 1 57 . 1 1 10 10 DSN HA H 1 4.429 0.012 . 1 . . . . . . . . 4213 1 58 . 1 1 10 10 DSN HB2 H 1 3.949 0.017 . 2 . . . . . . . . 4213 1 59 . 1 1 10 10 DSN HB3 H 1 3.868 0.012 . 2 . . . . . . . . 4213 1 60 . 1 1 10 10 DSN HG H 1 1.454 0.000 . 1 . . . . . . . . 4213 1 61 . 1 1 11 11 GLY H H 1 8.539 0.006 . 1 . . . . . . . . 4213 1 62 . 1 1 11 11 GLY HA2 H 1 3.933 0.002 . 1 . . . . . . . . 4213 1 63 . 1 1 11 11 GLY HA3 H 1 3.933 0.002 . 1 . . . . . . . . 4213 1 64 . 1 1 12 12 DPN H H 1 8.306 0.006 . 1 . . . . . . . . 4213 1 65 . 1 1 12 12 DPN HA H 1 4.604 0.007 . 1 . . . . . . . . 4213 1 66 . 1 1 12 12 DPN HB2 H 1 3.114 0.013 . 2 . . . . . . . . 4213 1 67 . 1 1 12 12 DPN HB3 H 1 3.049 0.008 . 2 . . . . . . . . 4213 1 68 . 1 1 12 12 DPN HD1 H 1 7.259 0.003 . 1 . . . . . . . . 4213 1 69 . 1 1 12 12 DPN HE1 H 1 7.359 0.003 . 1 . . . . . . . . 4213 1 70 . 1 1 12 12 DPN HE2 H 1 7.359 0.003 . 1 . . . . . . . . 4213 1 71 . 1 1 12 12 DPN HD2 H 1 7.259 0.003 . 1 . . . . . . . . 4213 1 72 . 1 1 13 13 DAS H H 1 8.396 0.006 . 1 . . . . . . . . 4213 1 73 . 1 1 13 13 DAS HA H 1 4.529 0.008 . 1 . . . . . . . . 4213 1 74 . 1 1 13 13 DAS HB2 H 1 2.672 0.003 . 1 . . . . . . . . 4213 1 75 . 1 1 13 13 DAS HB3 H 1 2.672 0.003 . 1 . . . . . . . . 4213 1 76 . 1 1 14 14 GLY H H 1 7.954 0.007 . 1 . . . . . . . . 4213 1 77 . 1 1 14 14 GLY HA2 H 1 3.906 0.000 . 2 . . . . . . . . 4213 1 78 . 1 1 14 14 GLY HA3 H 1 3.837 0.001 . 2 . . . . . . . . 4213 1 79 . 1 1 15 15 DAR H H 1 8.128 0.003 . 1 . . . . . . . . 4213 1 80 . 1 1 15 15 DAR HA H 1 4.334 0.007 . 1 . . . . . . . . 4213 1 81 . 1 1 15 15 DAR HB2 H 1 1.830 0.008 . 1 . . . . . . . . 4213 1 82 . 1 1 15 15 DAR HB3 H 1 1.830 0.008 . 1 . . . . . . . . 4213 1 83 . 1 1 15 15 DAR HG2 H 1 1.605 0.007 . 1 . . . . . . . . 4213 1 84 . 1 1 15 15 DAR HG3 H 1 1.605 0.007 . 1 . . . . . . . . 4213 1 85 . 1 1 15 15 DAR HD2 H 1 3.179 0.009 . 1 . . . . . . . . 4213 1 86 . 1 1 15 15 DAR HD3 H 1 3.179 0.009 . 1 . . . . . . . . 4213 1 87 . 1 1 15 15 DAR HE H 1 7.412 0.006 . 1 . . . . . . . . 4213 1 88 . 1 1 16 16 DVA H H 1 8.358 0.006 . 1 . . . . . . . . 4213 1 89 . 1 1 16 16 DVA HA H 1 4.102 0.004 . 1 . . . . . . . . 4213 1 90 . 1 1 16 16 DVA HB H 1 2.086 0.014 . 1 . . . . . . . . 4213 1 91 . 1 1 16 16 DVA HG1 H 1 0.983 0.001 . 1 . . . . . . . . 4213 1 92 . 1 1 16 16 DVA HG2 H 1 0.961 0.010 . 1 . . . . . . . . 4213 1 93 . 1 1 17 17 GLY H H 1 8.693 0.006 . 1 . . . . . . . . 4213 1 94 . 1 1 17 17 GLY HA2 H 1 4.049 0.012 . 2 . . . . . . . . 4213 1 95 . 1 1 17 17 GLY HA3 H 1 3.978 0.002 . 2 . . . . . . . . 4213 1 96 . 1 1 18 18 DSN H H 1 8.453 0.005 . 1 . . . . . . . . 4213 1 97 . 1 1 18 18 DSN HA H 1 4.415 0.010 . 1 . . . . . . . . 4213 1 98 . 1 1 18 18 DSN HB2 H 1 3.929 0.001 . 2 . . . . . . . . 4213 1 99 . 1 1 18 18 DSN HB3 H 1 3.875 0.006 . 2 . . . . . . . . 4213 1 100 . 1 1 19 19 GLY H H 1 8.670 0.006 . 1 . . . . . . . . 4213 1 101 . 1 1 19 19 GLY HA2 H 1 3.923 0.012 . 1 . . . . . . . . 4213 1 102 . 1 1 19 19 GLY HA3 H 1 3.923 0.012 . 1 . . . . . . . . 4213 1 stop_ save_