BioLiP

PDB

BioLiP

PDB CCD ID:

A1EIY

Number of entries in BioLiP:

Chemical formula:

C8 H5 Cl2 F3 O

InChI:

InChI=1S/C8H5Cl2F3O/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3,7,14H/t7-/m1/s1

InChIKey:

GOCHXDOXYWWSKG-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(C(F)(F)F)O)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[C@H](C(F)(F)F)O)Cl)Cl
CACTVS 3.385	O[C@H](c1ccc(Cl)c(Cl)c1)C(F)(F)F
CACTVS 3.385	O[CH](c1ccc(Cl)c(Cl)c1)C(F)(F)F

Name:

(1R)-1-(3,4-dichlorophenyl)-2,2,2-tris(fluoranyl)ethanol;
(R)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethanol

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).