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BioLiP

PDB CCD ID: LJ7
Number of entries in BioLiP: 1
Chemical formula: C14 H16 F N3 O
InChI: InChI=1S/C14H16FN3O/c1-10(2)18-8-7-13(17-18)14(19)16-9-11-3-5-12(15)6-4-11/h3-8,10H,9H2,1-2H3,(H,16,19)
InChIKey: LNEKDDDRHINJQA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)n1ccc(n1)C(=O)NCc2ccc(cc2)F
ACDLabs 12.01n1(nc(cc1)C(NCc2ccc(cc2)F)=O)C(C)C
CACTVS 3.385CC(C)n1ccc(n1)C(=O)NCc2ccc(F)cc2
Name:N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-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)(download the PDF file).
  • 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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