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BioLiP Library

PDB CCD ID: A1H4E
Number of entries in BioLiP: 2
Chemical formula: C16 H22 F3 N3 O2
InChI: InChI=1S/C16H22F3N3O2/c1-11-10-24-7-6-21(11)12-8-14(20-15(23)9-12)22-5-3-2-4-13(22)16(17,18)19/h9,11,13H,2-8,10H2,1H3/t11-,13-/m1/s1
InChIKey: OTYQZXVFPRVZKW-DGCLKSJQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C(F)(F)F
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@@H]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[C@@H]3C(F)(F)F
OpenEye OEToolkits 2.0.7CC1COCCN1C2=CC(=O)N=C(C2)N3CCCCC3C(F)(F)F
Name:4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one
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)(download the PDF file).
  • 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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