BioLiP

PDB

BioLiP

PDB CCD ID:

9RH

Number of entries in BioLiP:

Chemical formula:

C8 H7 F3 O2

InChI:

InChI=1S/C8H7F3O2/c9-8(10,11)7(12,13)6-4-2-1-3-5-6/h1-5,12-13H

InChIKey:

APDULARNYREANX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(O)(c1ccccc1)C(F)(F)F
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(C(F)(F)F)(O)O

Name:

2,2,2-trifluoromethyl acetophenone hydrate

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).