BioLiP

PDB

BioLiP

PDB CCD ID:

E1F

Number of entries in BioLiP:

Chemical formula:

C12 H10 Cl N3 O3 S2

InChI:

InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)

InChIKey:

ZQEDEEFNLDNUEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cnc(nc1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N
ACDLabs 12.01	O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2Cl
CACTVS 3.370	N[S](=O)(=O)c1ccc(cc1Cl)C(=O)CSc2ncccn2

Name:

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

ChEMBL:

CHEMBL2443188

ZINC:

ZINC000095920929

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).