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- ChemComp-AD8: 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: AD8
NameName: 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone
Synonyms: 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone

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Chemical information

Composition
Formula: C15H20N2O / Number of atoms: 38 / Formula weight: 244.332 / Formal charge: 0
Others

3czy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AD8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CZY
History
Create componentMay 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / 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=C(C13CC2CC(CC(C1)C2)C3)Cn4ccnc4
CACTVS 3.341O=C(Cn1ccnc1)C23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 1.5.0c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)C3

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SMILES CANONICAL

CACTVS 3.341O=C(Cn1ccnc1)C23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 1.5.0c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)C3

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InChI

InChI 1.03InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15-

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InChIKey

InChI 1.03BBCQJSMDKDHVKG-BVMXXOESSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone
OpenEye OEToolkits 1.5.01-(1-adamantyl)-2-imidazol-1-yl-ethanone

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PDB entries

Showing all 1 items

PDB-3czy:
Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(Adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone

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