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BioLiP

PDB CCD ID: GH5
Number of entries in BioLiP: 1
Chemical formula: C17 H18 F3 N3 O2
InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKey: ROEPMLPFAFHQCH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F
CACTVS 3.385FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3
Name:4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
ChEMBL: CHEMBL1945813
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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