BioLiP

PDB

BioLiP

PDB CCD ID:

NFK

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O4

InChI:

InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1

InChIKey:

BYHJHXPTQMMKCA-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=O
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)NC=O
ACDLabs 12.01	O=C(O)C(CC(c1ccccc1NC=O)=O)N
CACTVS 3.385	N[CH](CC(=O)c1ccccc1NC=O)C(O)=O
CACTVS 3.385	N[C@@H](CC(=O)c1ccccc1NC=O)C(O)=O

Name:

N'-Formylkynurenine;
(2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid

ChEMBL:

CHEMBL3577708

ZINC:

ZINC000000901361

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).