Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

L-Histidine image

View large 3D structure

Molecular Formula: C6 H9 N3 O2

Natural Isotopic Abundance Mass: 155.1545600000

Mono-Isotopic Molecular Masses:

  • C12N14: 155.069476549
  • C13N14: 161.089605576
  • C12N15: 158.060581228
  • C13N15: 164.0807102551

InChI String: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

isomeric SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N

canonical SMILES: C1=C(NC=N1)CC(C(=O)O)N

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

PubChem Substance (SID):   85164887   149204   3435
PubChem Compound (CID):   6274
KEGG: Compound ID   C00135
CAS Registry IDs:   150-35-6   155304-24-8   35479-49-3   35558-59-9   45955-20-2   54166-13-1   7006-35-1   71-00-1
PDB Chemical Component   HIS   HIS_LFOH
Miscellaneous Databases and IDs:   CHEBI 15971   FEMA No. 3694   EINECS 200-745-3   NSC 137773   HSDB 1810

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,