BioLiP

PDB

BioLiP

PDB CCD ID:

E90

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O3 S2

InChI:

InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)

InChIKey:

GQFCFNQXNFZIFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2
CACTVS 3.370	N[S](=O)(=O)c1ccc(cc1)C(=O)CSc2ncccn2
OpenEye OEToolkits 1.7.2	c1cnc(nc1)SCC(=O)c2ccc(cc2)S(=O)(=O)N

Name:

4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide

ChEMBL:

CHEMBL2011156

ZINC:

ZINC000084619800

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).