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-Tryptophan image

View large 3D structure

Molecular Formula: C11 H12 N2 O2

Natural Isotopic Abundance Mass: 204.2251800000

Mono-Isotopic Molecular Masses:

  • C12N14: 204.08987764
  • C13N14: 215.126780856
  • C12N15: 206.083947426
  • C13N15: 217.120850642

InChI String: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N

canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

PubChem Substance (SID):   85164898   149244   3378
PubChem Compound (CID):   6305
KEGG: Compound ID   C00078
CAS Registry IDs:   6912-86-3   73-22-3   80206-30-0
PDB Chemical Component   LTR   TRP   TRP_LFOH   TRP_LFZW
Miscellaneous Databases and IDs:   CHEBI 16828   NSC 13119   CCRIS 617   EINECS 200-795-6   HSDB 4142

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,