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BioLiP

PDB CCD ID: A1AKC
Number of entries in BioLiP: 1
Chemical formula: C12 H10 F3 N3 O
InChI: InChI=1S/C12H10F3N3O/c1-18-7-8(6-16-18)17-11(19)9-4-2-3-5-10(9)12(13,14)15/h2-7H,1H3,(H,17,19)
InChIKey: HJOQMJVPFXCEBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cn(C)nc1)c1ccccc1C(F)(F)F
OpenEye OEToolkits 2.0.7Cn1cc(cn1)NC(=O)c2ccccc2C(F)(F)F
CACTVS 3.385Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1
Name:N-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzamide
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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