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-Phenylalanine image

View large 3D structure

Molecular Formula: C9 H11 N O2

Natural Isotopic Abundance Mass: 165.1891400000

Mono-Isotopic Molecular Masses:

  • C12N14: 165.078978603
  • C13N14: 174.109172143
  • C12N15: 166.076013496
  • C13N15: 175.1062070359

InChI String: 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-/m0/s1

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

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

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
(2S)-2-amino-3-phenyl-propanoic acid

PubChem Substance (SID):   85164893   149037   3379
PubChem Compound (CID):   6140
KEGG: Compound ID   C00079
CAS Registry IDs:   10549-09-4   3617-44-5   5297-02-9   63-91-2   673-06-3   67675-33-6
PDB Chemical Component   PHE   PHE_LFOH   PHE_LFZW
Miscellaneous Databases and IDs:   CHEBI 17295   CCRIS 6767   FEMA No. 3585   EINECS 200-568-1   NSC 79477   HSDB 1825

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,