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BioLiP

PDB CCD ID: JH1
Number of entries in BioLiP: 6
Chemical formula: C13 H14 F N3 O
InChI: InChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)
InChIKey: JRTRCSIVSIKKCQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCn1cc(cn1)C(=O)NCc2ccc(cc2)F
ACDLabs 12.01c1c(ccc(F)c1)CNC(c2cn(CC)nc2)=O
CACTVS 3.385CCn1cc(cn1)C(=O)NCc2ccc(F)cc2
Name:1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
ZINC: ZINC000001002703
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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