BioLiP

PDB

BioLiP

PDB CCD ID:

NLV

Number of entries in BioLiP:

Chemical formula:

C11 H9 Cl N2 O5 S2

InChI:

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

InChIKey:

AOXDXPJHIZMZOS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(c1nc(Cl)ccc1)S(c2ccc(cc2)S(=O)(=O)O)(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(nc(c1)Cl)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O
CACTVS 3.385	O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)n2

Name:

4-[(6-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).