BioLiP

PDB

BioLiP

PDB CCD ID:

HNS

Number of entries in BioLiP:

Chemical formula:

C13 H11 N O4

InChI:

InChI=1S/C13H11NO4/c1-7-4-2-3-5-8(7)9-6-10(15)12(16)11(14-9)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)

InChIKey:

XRLUBEBGQPTVFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C=1NC(=CC(C=1O)=O)c2ccccc2C
CACTVS 3.385	Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O
OpenEye OEToolkits 2.0.6	Cc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O

Name:

3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid

ChEMBL:

CHEMBL4545631

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).