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BioLiP

PDB CCD ID: LF4
Number of entries in BioLiP: 1
Chemical formula: C14 H16 F N3 O
InChI: InChI=1S/C14H16FN3O/c1-9(2)12-7-13(18-17-12)14(19)16-8-10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,19)(H,17,18)
InChIKey: JIIFDIPYTRJFHZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(cc(n1)C(C)C)C(NCc2ccc(cc2)F)=O
CACTVS 3.385CC(C)c1cc([nH]n1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 2.0.6CC(C)c1cc([nH]n1)C(=O)NCc2ccc(cc2)F
Name:N-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-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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