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- ChemComp-3K9: 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3K9
NameName: 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

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Chemical information

Composition
Formula: C23H17FN6O2 / Number of atoms: 49 / Formula weight: 428.418 / Formal charge: 0
Others

3wym

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3K9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WYM
History
Create componentSep 3, 2014
Initial releaseNov 19, 2014
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01Fc2cc(n1nccc1)ccc2N5N=C(c4ccnn4c3ccccc3)C(=O)C(OC)=C5
CACTVS 3.385COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5
OpenEye OEToolkits 1.7.6COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5

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SMILES CANONICAL

CACTVS 3.385COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5
OpenEye OEToolkits 1.7.6COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5

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InChI

InChI 1.03InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3

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InChIKey

InChI 1.03KVHRYLNQDWXAGI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
OpenEye OEToolkits 1.7.61-(2-fluoranyl-4-pyrazol-1-yl-phenyl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

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PDB entries

Showing all 1 items

PDB-3wym:
Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

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