BioLiP

PDB

BioLiP

PDB CCD ID:

A1EIZ

Number of entries in BioLiP:

Chemical formula:

C8 H6 Cl F3 O

InChI:

InChI=1S/C8H6ClF3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4,7,13H/t7-/m1/s1

InChIKey:

HCCWDTPILJKWCQ-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(C(F)(F)F)O)Cl
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)[C@H](C(F)(F)F)O)Cl
CACTVS 3.385	O[CH](c1ccccc1Cl)C(F)(F)F
CACTVS 3.385	O[C@H](c1ccccc1Cl)C(F)(F)F

Name:

(1R)-1-(2-chlorophenyl)-2,2,2-tris(fluoranyl)ethanol;
(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethan-1-ol

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).