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- ChemComp-KBL: 6-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: KBL
NameName: 6-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one

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Chemical information

Composition
Formula: C21H15F3N4O2 / Number of atoms: 45 / Formula weight: 412.365 / Formal charge: 0
Others

5sk4

Type: non-polymer / PDB classification: HETAIN / Three letter code: KBL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SK4
History
Create componentFeb 3, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)Oc1cc(ccc1)N1N=C(C(=O)C=C1C)c1ccnn1c1ccccc1
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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03BZEDFJXVWYZBIJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits 2.0.76-methyl-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one

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PDB entries

Showing all 1 items

PDB-5sk4:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ccc(cc1N4N=C(c2ccnn2c3ccccc3)C(=O)C=C4C)OC(F)(F)F, micromolar IC50=0.181240

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