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BioLiP

PDB CCD ID: LEJ
Number of entries in BioLiP: 1
Chemical formula: C12 H10 F3 N3 O
InChI: InChI=1S/C12H10F3N3O/c13-9-3-1-8(2-4-9)7-16-11(19)10-5-6-18(17-10)12(14)15/h1-6,12H,7H2,(H,16,19)
InChIKey: VWUCCGXVOAIBBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2(ccc(C(NCc1ccc(F)cc1)=O)n2)C(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1CNC(=O)c2ccn(n2)C(F)F)F
CACTVS 3.385FC(F)n1ccc(n1)C(=O)NCc2ccc(F)cc2
Name:1-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
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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