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- ChemComp-PXE: 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione 1-oxime -

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Basic information

EntryDatabase: PDB chemical components / ID: PXE
NameName: 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione 1-oxime
Synonyms: (E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dienone

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Chemical information

Composition
Formula: C10H13NO2 / Number of atoms: 26 / Formula weight: 179.216 / Formal charge: 0
Others

3mhn
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PXE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MHN
History
Create componentApr 12, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / Nikkaji / 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=C1C=C(\C(=N\O)C=C1C(C)C)C
CACTVS 3.370CC(C)C1=CC(=NO)C(=CC1=O)C
OpenEye OEToolkits 1.7.0CC1=CC(=O)C(=CC1=NO)C(C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)C1=C\C(=N/O)C(=CC1=O)C
OpenEye OEToolkits 1.7.0CC1=CC(=O)C(=CC1=NO)C(C)C

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InChI

InChI 1.03InChI=1S/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,13H,1-3H3/b11-9+

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InChIKey

InChI 1.03LFDOSYRMCCGDBT-PKNBQFBNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4E)-4-(hydroxyimino)-5-methyl-2-(propan-2-yl)cyclohexa-2,5-dien-1-one
OpenEye OEToolkits 1.7.04-hydroxyimino-5-methyl-2-propan-2-yl-cyclohexa-2,5-dien-1-one

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PDB entries

Showing all 1 items

PDB-4h71:
Human Plk1-PBD in complex with Poloxime ((E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dienone)

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