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BioLiP

PDB CCD ID: LZ9
Number of entries in BioLiP: 3
Chemical formula: C17 H11 F3 N4 O2
InChI: InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
InChIKey: BDRDBXXWQDFXEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc1c(nnc1)C(=O)Nc2ccc(F)cc2)c3c(F)cccc3F
CACTVS 3.341Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3c(F)cccc3F)cc1
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F)F
Name:{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
ChEMBL: CHEMBL518383
DrugBank: DB08138
ZINC: ZINC000016052859
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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