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BioLiP

PDB CCD ID: LHJ
Number of entries in BioLiP: 1
Chemical formula: C24 H20 F2 N4 O2
InChI: InChI=1S/C24H20F2N4O2/c1-13-3-4-14(22(31)28-17-6-7-17)9-18(13)19-10-15-12-27-30(23(15)29(2)24(19)32)21-8-5-16(25)11-20(21)26/h3-5,8-12,17H,6-7H2,1-2H3,(H,28,31)
InChIKey: XQRUWZMHPKNIDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C2=Cc3cnn(c3N(C2=O)C)c4ccc(cc4F)F)C(=O)NC5CC5
CACTVS 3.352CN1C(=O)C(=Cc2cnn(c3ccc(F)cc3F)c12)c4cc(ccc4C)C(=O)NC5CC5
Name:N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide
ChEMBL: CHEMBL1091199
ZINC: ZINC000043200944
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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