BioLiP

PDB

BioLiP

PDB CCD ID:

O99

Number of entries in BioLiP:

Chemical formula:

C19 H17 N O7 S2

InChI:

InChI=1S/C19H17NO7S2/c21-14-2-1-3-16(10-14)28(24,25)15-6-4-13(5-7-15)12-20-29(26,27)17-8-9-18(22)19(23)11-17/h1-11,20-23H,12H2

InChIKey:

VUAKJQMZHVAFHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(c(c3)O)O)O
CACTVS 3.385	Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2
ACDLabs 12.01	Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1

Name:

3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-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).