BioLiP

PDB

BioLiP

PDB CCD ID:

H5X

Number of entries in BioLiP:

Chemical formula:

C19 H19 N O7 S2

InChI:

InChI=1S/C19H19NO7S2/c1-27-19(21)17-10-9-14(13-5-2-3-6-13)11-18(17)20-28(22,23)15-7-4-8-16(12-15)29(24,25)26/h4-5,7-12,20H,2-3,6H2,1H3,(H,24,25,26)

InChIKey:

XFEVBBHNMZRLKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3
OpenEye OEToolkits 2.0.7	COC(=O)c1ccc(cc1NS(=O)(=O)c2cccc(c2)S(=O)(=O)O)C3=CCCC3

Name:

3-[[5-(cyclopenten-1-yl)-2-methoxycarbonyl-phenyl]sulfamoyl]benzenesulfonic 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).