BioLiP

PDB

BioLiP

PDB CCD ID:

7IA

Number of entries in BioLiP:

Chemical formula:

C12 H10 N2 O3 S

InChI:

InChI=1S/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)

InChIKey:

NVFIGQYDZXKAEK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C2=CC(=O)NC(=N2)SCC(=O)O
CACTVS 3.385	OC(=O)CSC1=NC(=CC(=O)N1)c2ccccc2
ACDLabs 12.01	C(SC=1NC(=O)C=C(N=1)c2ccccc2)C(=O)O

Name:

[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid

ChEMBL:

CHEMBL1305397

ZINC:

ZINC000008763122

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).