BioLiP

PDB

BioLiP

PDB CCD ID:

Y0T

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O8 S2

InChI:

InChI=1S/C20H19NO8S2/c22-17-7-5-15(11-19(17)24)30(26,27)14-3-1-13(2-4-14)9-10-21-31(28,29)16-6-8-18(23)20(25)12-16/h1-8,11-12,21-25H,9-10H2

InChIKey:

OBMHHGDFJPTOQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCNS(=O)(=O)c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O
CACTVS 3.385	Oc1ccc(cc1O)[S](=O)(=O)NCCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3
ACDLabs 12.01	Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1

Name:

N-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-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).