BioLiP

PDB

BioLiP

PDB CCD ID:

I2Q

Number of entries in BioLiP:

Chemical formula:

C24 H18 F3 N O2

InChI:

InChI=1S/C24H18F3NO2/c1-15-22(28-21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13H,14H2,1H3,(H,28,29)

InChIKey:

AYYGEPUZBKGCLO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7	CC1=C(Nc2ccccc2C1=O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

Name:

3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one;
3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1H-quinolin-4-one

ChEMBL:

CHEMBL2030010

ZINC:

ZINC000084652190

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).