BioLiP

PDB

BioLiP

PDB CCD ID:

E1G

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O3 S2

InChI:

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

InChIKey:

BWAZRCOFUQSGBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(N)c2cccc(C(=O)CSc1ncccn1)c2
CACTVS 3.370	N[S](=O)(=O)c1cccc(c1)C(=O)CSc2ncccn2
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)S(=O)(=O)N)C(=O)CSc2ncccn2

Name:

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

ChEMBL:

CHEMBL2443189

ZINC:

ZINC000095920725

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).