BioLiP

PDB

BioLiP

PDB CCD ID:

RG6

Number of entries in BioLiP:

Chemical formula:

C8 H3 Cl F6 O S2

InChI:

InChI=1S/C8H3ClF6OS2/c9-4-1-3(17-7(10,11)12)2-5(6(4)16)18-8(13,14)15/h1-2,16H

InChIKey:

VFNOHWLGFSZWDJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1c(Cl)cc(SC(F)(F)F)cc1SC(F)(F)F
ACDLabs 12.01	Oc1c(SC(F)(F)F)cc(cc1Cl)SC(F)(F)F
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1SC(F)(F)F)O)Cl)SC(F)(F)F

Name:

2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol

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).