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BioLiP

PDB CCD ID: QLH
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(ccc(c2nc1)C#N)N3CC(CC(C3)N)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc2c(ccc(c2nc1)C#N)N3C[C@H](C[C@H](C3)N)C(F)(F)F
CACTVS 3.385N[C@@H]1C[C@@H](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
CACTVS 3.385N[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, Peter L 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).

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