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BioLiP

PDB CCD ID: S8G
Number of entries in BioLiP: 3
Chemical formula: C9 H15 F3 N2 O
InChI: InChI=1S/C9H15F3N2O/c10-9(11,12)4-3-8(15)14-5-1-2-7(13)6-14/h7H,1-6,13H2/t7-/m1/s1
InChIKey: GPYQCFFYXYYNET-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H]1CCCN(C1)C(=O)CCC(F)(F)F
CACTVS 3.385N[CH]1CCCN(C1)C(=O)CCC(F)(F)F
OpenEye OEToolkits 2.0.6C1CC(CN(C1)C(=O)CCC(F)(F)F)N
OpenEye OEToolkits 2.0.6C1C[C@H](CN(C1)C(=O)CCC(F)(F)F)N
Name:1-[(3~{R})-3-azanylpiperidin-1-yl]-4,4,4-tris(fluoranyl)butan-1-one
ZINC: ZINC000084124191
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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