BioLiP

PDB

BioLiP

PDB CCD ID:

JAG

Number of entries in BioLiP:

Chemical formula:

C23 H20 F3 N O3

InChI:

InChI=1S/C23H20F3NO3/c1-14-21(22(28)19-4-2-3-5-20(19)27-14)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h6-13,21H,2-5H2,1H3/t21-/m1/s1

InChIKey:

VUKDUSVBXDIIJP-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=NC2=C(CCCC2)C(=O)[CH]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7	CC1=NC2=C(CCCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F
CACTVS 3.385	CC1=NC2=C(CCCC2)C(=O)[C@H]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3

Name:

2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{H}-quinolin-4-one

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).