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BioLiP

PDB CCD ID: YJR
Number of entries in BioLiP: 2
Chemical formula: C24 H18 F2 N4 O2
InChI: InChI=1S/C24H18F2N4O2/c1-15-10-22(31)23(29-30(15)18-8-5-9-27-13-18)24(32)28-14-19-20(25)11-17(12-21(19)26)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,28,32)
InChIKey: QGRKCWFQYSUFHT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cc(cc(F)c1CNC(=O)C1=NN(c2cnccc2)C(C)=CC1=O)c1ccccc1
OpenEye OEToolkits 2.0.7CC1=CC(=O)C(=NN1c2cccnc2)C(=O)NCc3c(cc(cc3F)c4ccccc4)F
CACTVS 3.385CC1=CC(=O)C(=NN1c2cccnc2)C(=O)NCc3c(F)cc(cc3F)c4ccccc4
Name:(1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-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).
  • 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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