BioLiP

PDB

BioLiP

PDB CCD ID:

O87

Number of entries in BioLiP:

Chemical formula:

C21 H18 F3 N3 O2

InChI:

InChI=1S/C21H18F3N3O2/c22-21(23,24)14-4-3-5-15(12-14)26-8-10-27(11-9-26)20(29)17-13-19(28)25-18-7-2-1-6-16(17)18/h1-7,12-13H,8-11H2,(H,25,28)

InChIKey:

NKHDYQSOEVSMNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C1=CC(=O)Nc2ccccc21)N1CCN(CC1)c1cc(ccc1)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)C3=CC(=O)Nc4ccccc34
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F

Name:

4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1H)-one

ChEMBL:

CHEMBL1498723

ZINC:

ZINC000013598230

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).