BioLiP

PDB

BioLiP

PDB CCD ID:

E59

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O4 S2

InChI:

InChI=1S/C13H13N3O4S2/c1-8-6-12(18)16-13(15-8)21-7-11(17)9-2-4-10(5-3-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)

InChIKey:

UZGWPPSMIYIVBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.2	CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)S(=O)(=O)N
ACDLabs 12.01	O=C2C=C(N=C(SCC(=O)c1ccc(cc1)S(=O)(=O)N)N2)C

Name:

4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

ChEMBL:

CHEMBL2010988

ZINC:

ZINC000084614731

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).