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- ChemComp-4P0: 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 4P0
NameName: 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone

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Chemical information

Composition
Formula: C10H15NO / Number of atoms: 27 / Formula weight: 165.232 / Formal charge: 0
Others

4zjs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4P0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZJS
History
Create componentApr 30, 2015
Initial releaseMay 13, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / 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 12.01C(C)(C=1C2CCC(CCC=1)N2)=O
CACTVS 3.385CC(=O)C1=CCC[CH]2CC[CH]1N2
OpenEye OEToolkits 1.9.2CC(=O)C1=CCCC2CCC1N2

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SMILES CANONICAL

CACTVS 3.385CC(=O)C1=CCC[C@@H]2CC[C@H]1N2
OpenEye OEToolkits 1.9.2CC(=O)C1=CCC[C@@H]2CC[C@H]1N2

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InChI

InChI 1.03InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1

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InChIKey

InChI 1.03SGNXVBOIDPPRJJ-PSASIEDQSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
OpenEye OEToolkits 1.9.21-[(1R,6R)-9-azabicyclo[4.2.1]non-4-en-5-yl]ethanone

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PDB entries

Showing all 2 items

PDB-4zjs:
Crystal structure of a chimeric acetylcholine binding protein from Aplysia Californica (Ac-AChBP) containing the main immunogenic region (MIR) from the human alpha 1 subunit of the muscle nicotinic acetylcholine receptor in complex with anatoxin-A.

PDB-6sh0:
Crystal structure of AcAChBP in complex with anatoxin

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