Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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L-Kynurenine synonyms

L-Kynurenine; Kynurenine, L-; 3-Anthraniloyl-L-alanine


Graphical representations:

L-Kynurenine image

View large 3D structure

Molecular Formula: C10 H12 N2 O3

Natural Isotopic Abundance Mass: 208.2138800000

Mono-Isotopic Molecular Masses:

  • C12N14: 208.084792262
  • C13N14: 218.11834064
  • C12N15: 210.078862048
  • C13N15: 220.1124104263

InChI String: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

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

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

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid

PubChem Substance (SID):   85164995   746480   3622
PubChem Compound (CID):   161166
KEGG: Compound ID   C00328
CAS Registry IDs:   2922-83-0
PDB Chemical Component   KYN
Miscellaneous Databases and IDs:   CHEBI 16946   CCRIS 4425

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,