BioLiP

PDB

BioLiP

PDB CCD ID:

SKB

Number of entries in BioLiP:

Chemical formula:

C16 H11 F3 O

InChI:

InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-7-13(11-14)15(20)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+

InChIKey:

PBGSCTPDAVCTBJ-MDZDMXLPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)/C=C/C(=O)c2cccc(c2)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C=CC(=O)c2cccc(c2)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccccc2

Name:

(E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one;
(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

ChEMBL:

CHEMBL4865301

ZINC:

ZINC000004792647

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).