BioLiP

PDB

BioLiP

PDB CCD ID:

FIG

Number of entries in BioLiP:

Chemical formula:

C13 H10 N2 O4 S

InChI:

InChI=1S/C13H10N2O4S/c16-10(8-4-2-1-3-5-8)7-20-13-14-6-9(12(18)19)11(17)15-13/h1-6H,7H2,(H,18,19)(H,14,15,17)

InChIKey:

NAHGGWKCMVAKPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(=O)CSC2=NC=C(C(=O)N2)C(=O)O
ACDLabs 12.01	C(SC1=NC=C(C(O)=O)C(N1)=O)C(=O)c2ccccc2
CACTVS 3.385	OC(=O)C1=CN=C(NC1=O)SCC(=O)c2ccccc2

Name:

6-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carboxylic acid

ChEMBL:

CHEMBL5081435

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).