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BioLiP

PDB CCD ID: LE7
Number of entries in BioLiP: 1
Chemical formula: C14 H16 F N3 O
InChI: InChI=1S/C14H16FN3O/c1-2-3-12-8-13(18-17-12)14(19)16-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,19)(H,17,18)
InChIKey: KKFBJVYZUOHAJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1cc([nH]n1)C(=O)NCc2ccc(F)cc2
ACDLabs 12.01n1c(cc(CCC)n1)C(NCc2ccc(cc2)F)=O
OpenEye OEToolkits 2.0.6CCCc1cc([nH]n1)C(=O)NCc2ccc(cc2)F
Name:N-[(4-fluorophenyl)methyl]-3-propyl-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)(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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