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- ChemComp-ADO: ADAMANTANONE -

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Basic information

EntryDatabase: PDB chemical components / ID: ADO
NameName: adamantanone

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Chemical information

Composition
Formula: C10H14O / Number of atoms: 25 / Formula weight: 150.218 / Formal charge: 0
Others

5cpp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ADO / Model coordinates PDB-ID: 5CPP
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem_TPharma / 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=C1C2CC3CC1CC(C2)C3
CACTVS 3.341O=C1C2CC3CC(C2)CC1C3
OpenEye OEToolkits 1.5.0C1C2CC3CC1CC(C2)C3=O

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SMILES CANONICAL

CACTVS 3.341O=C1C2CC3CC(C2)CC1C3
OpenEye OEToolkits 1.5.0C1C2CC3CC1CC(C2)C3=O

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InChI

InChI 1.03InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+

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InChIKey

InChI 1.03IYKFYARMMIESOX-SPJNRGJMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1r,3r,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-2-one
OpenEye OEToolkits 1.5.0adamantan-2-one

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PDB entries

Showing all 1 items

PDB-5cpp:
THE STRUCTURAL BASIS FOR SUBSTRATE-INDUCED CHANGES IN REDOX POTENTIAL AND SPIN EQUILIBRIUM IN CYTOCHROME P-450(CAM)

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