BioLiP

PDB

BioLiP

PDB CCD ID:

7UQ

Number of entries in BioLiP:

Chemical formula:

C15 H12 F3 N O2

InChI:

InChI=1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2

InChIKey:

JDBPMPUNUPHSOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)c1
OpenEye OEToolkits 2.0.7	c1cc(c(nc1)F)COc2c(cc(cc2F)F)CCC=O

Name:

3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]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).