BioLiP

PDB

BioLiP

PDB CCD ID:

H6I

Number of entries in BioLiP:

Chemical formula:

C18 H17 N O7 S2

InChI:

InChI=1S/C18H17NO7S2/c20-18(21)16-9-8-13(12-4-1-2-5-12)10-17(16)19-27(22,23)14-6-3-7-15(11-14)28(24,25)26/h3-4,6-11,19H,1-2,5H2,(H,20,21)(H,24,25,26)

InChIKey:

RWEPOFSCKPELAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)O)S(=O)(=O)Nc2cc(ccc2C(=O)O)C3=CCCC3
CACTVS 3.385	OC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3

Name:

4-(cyclopenten-1-yl)-2-[(3-sulfophenyl)sulfonylamino]benzoic 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).