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BioLiP

PDB CCD ID: WUQ
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F3 N4 O
InChI: InChI=1S/C20H19F3N4O/c1-12-8-19(9-12,18-26-25-11-27(18)2)14-5-3-4-13(6-14)16-7-15(20(21,22)23)10-24-17(16)28/h3-7,10-12H,8-9H2,1-2H3,(H,24,28)/t12-,19+
InChIKey: NNRHRDJYTZZMMS-HHCCDPJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)F)c4nncn4C
CACTVS 3.385C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)F)c4nncn4C
CACTVS 3.385C[C@H]1C[C@@](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)F)c4nncn4C
Name:3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-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).
  • 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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