BioLiP

PDB

BioLiP

PDB CCD ID:

STC

Number of entries in BioLiP:

Chemical formula:

C11 H8 Cl N O4 S2

InChI:

InChI=1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)

InChIKey:

YRWKEEDITQJPCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1NS(=O)(=O)c2ccsc2C(=O)O)Cl
CACTVS 3.341	OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(Cl)cc2
ACDLabs 10.04	O=C(O)c1sccc1S(=O)(=O)Nc2ccc(Cl)cc2

Name:

3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL372227

DrugBank:

DB08573

ZINC:

ZINC000000116295

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).