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BioLiP

PDB CCD ID: KBL
Number of entries in BioLiP: 4
Chemical formula: C21 H15 F3 N4 O2
InChI: InChI=1S/C21H15F3N4O2/c1-14-12-19(29)20(18-10-11-25-28(18)15-6-3-2-4-7-15)26-27(14)16-8-5-9-17(13-16)30-21(22,23)24/h2-13H,1H3
InChIKey: BZEDFJXVWYZBIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)C(=NN1c2cccc(OC(F)(F)F)c2)c3ccnn3c4ccccc4
OpenEye OEToolkits 2.0.7CC1=CC(=O)C(=NN1c2cccc(c2)OC(F)(F)F)c3ccnn3c4ccccc4
ACDLabs 12.01FC(F)(F)Oc1cc(ccc1)N1N=C(C(=O)C=C1C)c1ccnn1c1ccccc1
Name:6-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
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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