BioLiP

PDB

BioLiP

PDB CCD ID:

O8X

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O7 S2

InChI:

InChI=1S/C20H19NO7S2/c22-15-2-1-3-17(12-15)29(25,26)16-6-4-14(5-7-16)10-11-21-30(27,28)18-8-9-19(23)20(24)13-18/h1-9,12-13,21-24H,10-11H2

InChIKey:

WVXXJFOMKHHPNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cccc(c1)[S](=O)(=O)c2ccc(CCN[S](=O)(=O)c3ccc(O)c(O)c3)cc2
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CCNS(=O)(=O)c3ccc(c(c3)O)O)O
ACDLabs 12.01	Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1

Name:

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