BioLiP

PDB

BioLiP

PDB CCD ID:

SK5

Number of entries in BioLiP:

Chemical formula:

C16 H11 F3 O

InChI:

InChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+

InChIKey:

KXJRYNOBBVODML-IZZDOVSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2
CACTVS 3.385	FC(F)(F)c1ccc(cc1)C(=O)\C=C\c2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C=CC(=O)c2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc(cc1)/C=C/C(=O)c2ccc(cc2)C(F)(F)F

Name:

(E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one;
(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

ChEMBL:

CHEMBL571956

ZINC:

ZINC000045286007

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).