BioLiP

PDB

BioLiP

PDB CCD ID:

A1CI4

Number of entries in BioLiP:

Chemical formula:

C13 H11 N O4 S

InChI:

InChI=1S/C13H11NO4S/c1-19-10-5-3-2-4-7(10)8-6-9(15)12(16)11(14-8)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)

InChIKey:

AZEGPEPFGDTWGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O
CACTVS 3.385	CSc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O
ACDLabs 14.52	OC=1C(=O)C=C(NC=1C(O)=O)c1ccccc1SC

Name:

(6M)-3-hydroxy-6-[2-(methylsulfanyl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid

ChEMBL:

CHEMBL4550646

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).