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- ChemComp-A5W: cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: A5W
NameName: cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone

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Chemical information

Composition
Formula: C17H23NO2 / Number of atoms: 43 / Formula weight: 273.37 / Formal charge: 0
Others

5ors

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A5W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ORS
History
Create componentAug 16, 2017
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccccc1C2CCN(CC2)C(=O)C3CCC3
OpenEye OEToolkits 2.0.6COc1ccccc1C2CCN(CC2)C(=O)C3CCC3

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1C2CCN(CC2)C(=O)C3CCC3
OpenEye OEToolkits 2.0.6COc1ccccc1C2CCN(CC2)C(=O)C3CCC3

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InChI

InChI 1.03InChI=1S/C17H23NO2/c1-20-16-8-3-2-7-15(16)13-9-11-18(12-10-13)17(19)14-5-4-6-14/h2-3,7-8,13-14H,4-6,9-12H2,1H3

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InChIKey

InChI 1.03QTCJMGOUQOSHRR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone

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PDB entries

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PDB-5ors:
Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment

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