BioLiP

PDB

BioLiP

PDB CCD ID:

O88

Number of entries in BioLiP:

Chemical formula:

C19 H17 N O8 S2

InChI:

InChI=1S/C19H17NO8S2/c21-16-7-5-14(9-18(16)23)29(25,26)13-3-1-12(2-4-13)11-20-30(27,28)15-6-8-17(22)19(24)10-15/h1-10,20-24H,11H2

InChIKey:

ZBQJJGXTFOWIRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CNS(=O)(=O)c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O
CACTVS 3.385	Oc1ccc(cc1O)[S](=O)(=O)NCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3
ACDLabs 12.01	Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1

Name:

N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide

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).