BioLiP

PDB

BioLiP

PDB CCD ID:

WDO

Number of entries in BioLiP:

Chemical formula:

C12 H10 Cl O3 S

InChI:

InChI=1S/C12H10ClO3S/c13-9-1-3-10(4-2-9)16-11-5-7-12(8-6-11)17(14)15/h1-8,14-15H/q+1

InChIKey:

MQBYOBGLLNZOMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(Oc2ccc(cc2)[S+](O)O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1Oc2ccc(cc2)Cl)[S+](O)O
CACTVS 3.385	O[S+](O)c1ccc(Oc2ccc(Cl)cc2)cc1

Name:

1-[bis(oxidanyl)-$l^{3}-sulfanyl]-4-(4-chloranylphenoxy)benzene

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).