BioLiP

PDB

BioLiP

PDB CCD ID:

WJ3

Number of entries in BioLiP:

Chemical formula:

C9 H4 Cl2 F6 O2

InChI:

InChI=1S/C9H4Cl2F6O2/c10-4-1-3(2-5(11)6(4)18)7(19,8(12,13)14)9(15,16)17/h1-2,18-19H

InChIKey:

GNDUHMGWXSDQOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F)O
ACDLabs 12.01	Clc1cc(cc(Cl)c1O)C(O)(C(F)(F)F)C(F)(F)F

Name:

2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol

ZINC:

ZINC000075245321

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).