BioLiP

PDB

BioLiP

PDB CCD ID:

KYN

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O3

InChI:

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

InChIKey:

YGPSJZOEDVAXAB-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C(=O)CC(C(=O)O)N)N
CACTVS 3.370	N[C@@H](CC(=O)c1ccccc1N)C(O)=O
ACDLabs 12.01	O=C(c1ccccc1N)CC(C(=O)O)N
CACTVS 3.370	N[CH](CC(=O)c1ccccc1N)C(O)=O
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N

Name:

(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid;
L-KYNURENINE

ChEMBL:

CHEMBL498416

DrugBank:

DB02070

ZINC:

ZINC000000895186

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).