BioLiP

PDB

BioLiP

PDB CCD ID:

QLH

Number of entries in BioLiP:

Chemical formula:

C16 H15 F3 N4

InChI:

InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1

InChIKey:

BJXYHBKEQFQVES-NWDGAFQWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(ccc(c2nc1)C#N)N3CC(CC(C3)N)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc2c(ccc(c2nc1)C#N)N3C[C@H](C[C@H](C3)N)C(F)(F)F
CACTVS 3.385	N[C@@H]1C[C@@H](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
CACTVS 3.385	N[CH]1C[CH](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F

Name:

5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile

ChEMBL:

CHEMBL4802159

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).