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BioLiP

PDB CCD ID: KER
Number of entries in BioLiP: 4
Chemical formula: C20 H11 F5 N4 O2
InChI: InChI=1S/C20H11F5N4O2/c21-12-4-5-15(22)17(10-12)29-16(6-8-26-29)19-18(30)7-9-28(27-19)13-2-1-3-14(11-13)31-20(23,24)25/h1-11H
InChIKey: SXGHQUMVHHJJIH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F
CACTVS 3.385Fc1ccc(F)c(c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4
ACDLabs 12.01FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1F
Name:3-[1-(2,5-difluorophenyl)-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).
  • 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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