BioLiP

PDB

BioLiP

PDB CCD ID:

NLM

Number of entries in BioLiP:

Chemical formula:

C11 H9 Cl N2 O5 S2

InChI:

InChI=1S/C11H9ClN2O5S2/c12-10-2-1-7-13-11(10)14-20(15,16)8-3-5-9(6-4-8)21(17,18)19/h1-7H,(H,13,14)(H,17,18,19)

InChIKey:

HCEVZVCXFTUKMF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ncccc2Cl
OpenEye OEToolkits 2.0.7	c1cc(c(nc1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O)Cl
ACDLabs 12.01	N(S(c1ccc(cc1)S(=O)(=O)O)(=O)=O)c2ncccc2Cl

Name:

4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid

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).