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- ChemComp-RO9: 1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: RO9
NameName: 1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine

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Chemical information

Composition
Formula: C20H18N4O / Number of atoms: 43 / Formula weight: 330.383 / Formal charge: 0
Others

3w10

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RO9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W10
History
Create componentJun 9, 2013
Initial releaseFeb 5, 2014
External linksUniChem / ChemSpider / 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 12.01n2c(c1cccc(OC)c1)c4c(cc2Nc3nnc(c3)C)cccc4
CACTVS 3.370COc1cccc(c1)c2nc(Nc3cc(C)[nH]n3)cc4ccccc24
OpenEye OEToolkits 1.7.6Cc1cc(n[nH]1)Nc2cc3ccccc3c(n2)c4cccc(c4)OC

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SMILES CANONICAL

CACTVS 3.370COc1cccc(c1)c2nc(Nc3cc(C)[nH]n3)cc4ccccc24
OpenEye OEToolkits 1.7.6Cc1cc(n[nH]1)Nc2cc3ccccc3c(n2)c4cccc(c4)OC

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InChI

InChI 1.03InChI=1S/C20H18N4O/c1-13-10-19(24-23-13)21-18-12-14-6-3-4-9-17(14)20(22-18)15-7-5-8-16(11-15)25-2/h3-12H,1-2H3,(H2,21,22,23,24)

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InChIKey

InChI 1.03IREPAVPIORVYOI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine
OpenEye OEToolkits 1.7.61-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine

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PDB entries

Showing all 1 items

PDB-3w10:
Aurora kinase A complexed to pyrazole aminoquinoline I

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