BioLiP

PDB

BioLiP

PDB CCD ID:

DJ0

Number of entries in BioLiP:

Chemical formula:

C16 H14 F2 O2

InChI:

InChI=1S/C16H14F2O2/c17-14-9-13(7-4-8-19)16(15(18)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2

InChIKey:

SMGWBKIRLMNBMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2c(cc(cc2F)F)CCC=O
CACTVS 3.385	Fc1cc(F)c(OCc2ccccc2)c(CCC=O)c1

Name:

3-[3,5-bis(fluoranyl)-2-phenylmethoxy-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).