BioLiP

PDB

BioLiP

PDB CCD ID:

KB8

Number of entries in BioLiP:

Chemical formula:

C15 H16 F3 N3

InChI:

InChI=1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3

InChIKey:

ZKHOZLXKYFBVMY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3
ACDLabs 12.01	FC(F)(F)c1nc3c(c(c1)N2CCNCC2)cc(cc3)C
CACTVS 3.385	Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F

Name:

6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

ChEMBL:

CHEMBL2441619

ZINC:

ZINC000000170719

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).