BioLiP

PDB

BioLiP

PDB CCD ID:

NLJ

Number of entries in BioLiP:

Chemical formula:

C12 H12 N2 O6 S2

InChI:

InChI=1S/C12H12N2O6S2/c1-20-12-11(3-2-8-13-12)14-21(15,16)9-4-6-10(7-5-9)22(17,18)19/h2-8,14H,1H3,(H,17,18,19)

InChIKey:

YXYLOWSJBFRQDN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ncccc1N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O
ACDLabs 12.01	c1(ccc(cc1)S(=O)(=O)O)S(Nc2c(nccc2)OC)(=O)=O
OpenEye OEToolkits 2.0.7	COc1c(cccn1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O

Name:

4-[(2-methoxypyridin-3-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).