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BioLiP

PDB CCD ID: LFP
Number of entries in BioLiP: 1
Chemical formula: C12 H11 Cl F N3 O
InChI: InChI=1S/C12H11ClFN3O/c1-17-11(13)10(7-16-17)12(18)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,18)
InChIKey: HYVAEYATDXVPMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl
CACTVS 3.385Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl
ACDLabs 12.01n2(c(c(C(NCc1ccc(cc1)F)=O)cn2)Cl)C
Name:5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-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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