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- ChemComp-JK6: 3-[1-(3-ethynylphenyl)-1H-pyrazol-5-yl]-1-phenylpyridazin-4(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: JK6
NameName: 3-[1-(3-ethynylphenyl)-1H-pyrazol-5-yl]-1-phenylpyridazin-4(1H)-one

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Chemical information

Composition
Formula: C21H14N4O / Number of atoms: 40 / Formula weight: 338.362 / Formal charge: 0
Others

5shz

Type: non-polymer / PDB classification: HETAIN / Three letter code: JK6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHZ
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=C1C=CN(N=C1c1ccnn1c1cccc(C#C)c1)c1ccccc1
CACTVS 3.385O=C1C=CN(N=C1c2ccnn2c3cccc(c3)C#C)c4ccccc4
OpenEye OEToolkits 2.0.7C#Cc1cccc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385O=C1C=CN(N=C1c2ccnn2c3cccc(c3)C#C)c4ccccc4
OpenEye OEToolkits 2.0.7C#Cc1cccc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C21H14N4O/c1-2-16-7-6-10-18(15-16)25-19(11-13-22-25)21-20(26)12-14-24(23-21)17-8-4-3-5-9-17/h1,3-15H

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InChIKey

InChI 1.03NWZBOILRLALTAS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[1-(3-ethynylphenyl)-1H-pyrazol-5-yl]-1-phenylpyridazin-4(1H)-one
OpenEye OEToolkits 2.0.73-[2-(3-ethynylphenyl)pyrazol-3-yl]-1-phenyl-pyridazin-4-one

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PDB entries

Showing all 1 items

PDB-5shz:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1ccccc1)C=CC2=O)c3ccnn3c4cccc(c4)C#C, micromolar IC50=0.004957

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