BioLiP

PDB

BioLiP

PDB CCD ID:

OD5

Number of entries in BioLiP:

Chemical formula:

C12 H10 O6 S

InChI:

InChI=1S/C12H10O6S/c13-9-3-1-7(5-11(9)15)19(17,18)8-2-4-10(14)12(16)6-8/h1-6,13-16H

InChIKey:

ASVQOVSTAOQGAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)c2ccc(c(c2)O)O)O)O
CACTVS 3.385	Oc1ccc(cc1O)[S](=O)(=O)c2ccc(O)c(O)c2
ACDLabs 12.01	Oc1ccc(cc1O)S(=O)(=O)c1cc(O)c(O)cc1

Name:

4,4'-sulfonyldi(benzene-1,2-diol)

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).