BioLiP

PDB

BioLiP

PDB CCD ID:

DJC

Number of entries in BioLiP:

Chemical formula:

C16 H12 F4 O

InChI:

InChI=1S/C16H12F4O/c17-13-7-8-15(16(18,19)20)14(10-13)12-5-3-11(4-6-12)2-1-9-21/h3-10H,1-2H2

InChIKey:

XUJWNTWFPWMSEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F

Name:

3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal

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).