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- ChemComp-P9J: 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: P9J
NameName: 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2H)-one

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Chemical information

Composition
Formula: C18H15N5O / Number of atoms: 39 / Formula weight: 317.345 / Formal charge: 0
Others

3p9j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P9J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P9J
History
Create componentDec 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C3N(N=C(Nc1nnc(c1)C)c2ccccc23)c4ccccc4
CACTVS 3.370Cc1[nH]nc(NC2=NN(c3ccccc3)C(=O)c4ccccc24)c1
OpenEye OEToolkits 1.7.0Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2cccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.370Cc1[nH]nc(NC2=NN(c3ccccc3)C(=O)c4ccccc24)c1
OpenEye OEToolkits 1.7.0Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2cccc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C18H15N5O/c1-12-11-16(21-20-12)19-17-14-9-5-6-10-15(14)18(24)23(22-17)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22)

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InChIKey

InChI 1.03DSDIWWSXOOXFSI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2H)-one
OpenEye OEToolkits 1.7.04-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenyl-phthalazin-1-one

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PDB entries

Showing all 2 items

PDB-3p9j:
Aurora A kinase domain with phthalazinone pyrazole inhibitor

PDB-3w16:
Structure of Aurora kinase A complexed to pyrazole-aminoquinoline inhibitor III

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