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- ChemComp-TNE: 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TNE
NameName: 8-methyl-8-azabicyclo[3,2,1]octan-3-one / Synonyms: TROPINONE
Commentalkaloid*YM

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Chemical information

Composition
Formula: C8H13NO / Number of atoms: 23 / Formula weight: 139.195 / Formal charge: 0
Others

1ipf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TNE / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1IPF
History
Create componentMay 16, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / Metabolights / NMRShiftDB / 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 10.04O=C1CC2N(C)C(C1)CC2
CACTVS 3.341CN1[CH]2CC[CH]1CC(=O)C2
OpenEye OEToolkits 1.5.0CN1C2CCC1CC(=O)C2

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SMILES CANONICAL

CACTVS 3.341CN1[C@H]2CC[C@@H]1CC(=O)C2
OpenEye OEToolkits 1.5.0CN1[C@H]2CC[C@@H]1CC(=O)C2

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InChI

InChI 1.03InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+

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InChIKey

InChI 1.03QQXLDOJGLXJCSE-KNVOCYPGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
OpenEye OEToolkits 1.5.0(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one

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PDB entries

Showing all 2 items

PDB-1ipf:
TROPINONE REDUCTASE-II COMPLEXED WITH NADPH AND TROPINONE

PDB-1xhl:
Crystal Structure of putative Tropinone Reductase-II from Caenorhabditis Elegans with Cofactor and Substrate

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