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- ChemComp-IZ6: 1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: IZ6
NameName: 1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one

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Chemical information

Composition
Formula: C19H16N4O / Number of atoms: 40 / Formula weight: 316.357 / Formal charge: 0
Others

5sgw

Type: non-polymer / PDB classification: HETAIN / Three letter code: IZ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGW
History
Create componentFeb 1, 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 12.01O=C1CCN(N=C1c1ccnn1c1ccccc1)c1ccccc1
CACTVS 3.385O=C1CCN(N=C1c2ccnn2c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(ccn2)C3=NN(CCC3=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385O=C1CCN(N=C1c2ccnn2c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(ccn2)C3=NN(CCC3=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C19H16N4O/c24-18-12-14-22(15-7-3-1-4-8-15)21-19(18)17-11-13-20-23(17)16-9-5-2-6-10-16/h1-11,13H,12,14H2

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InChIKey

InChI 1.03RHGVCYSETKIOMQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one
OpenEye OEToolkits 2.0.72-phenyl-6-(2-phenylpyrazol-3-yl)-3,4-dihydropyridazin-5-one

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PDB entries

Showing all 1 items

PDB-5sgw:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1ccccc1)CCC2=O)c3ccnn3c4ccccc4, micromolar IC50=0.256978

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