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- ChemComp-4VU: (2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane -

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Basic information

EntryDatabase: PDB chemical components / ID: 4VU
NameName: (2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane

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Chemical information

Composition
Formula: C12H16N2 / Number of atoms: 30 / Formula weight: 188.269 / Formal charge: 0
Others

5bw2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4VU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BW2
History
Create componentJun 8, 2015
Initial releaseJun 24, 2015
External linksUniChem / ChemSpider / 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 12.01c1cncc(c1)C2N3CCC(C2)CC3
CACTVS 3.385C1CN2CCC1C[CH]2c3cccnc3
OpenEye OEToolkits 1.9.2c1cc(cnc1)C2CC3CCN2CC3

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SMILES CANONICAL

CACTVS 3.385C1CN2CCC1C[C@@H]2c3cccnc3
OpenEye OEToolkits 1.9.2c1cc(cnc1)[C@H]2CC3CCN2CC3

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InChI

InChI 1.03InChI=1S/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2/t12-/m1/s1

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InChIKey

InChI 1.03YJYPZLAZNIGNRP-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane
OpenEye OEToolkits 1.9.2(2R)-2-pyridin-3-yl-1-azabicyclo[2.2.2]octane

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PDB entries

Showing all 1 items

PDB-5bw2:
X-ray crystal structure of Aplysia californica acetylcholine binding protein (Ac-AChBP) Y55W in complex with 2-Pyridin-3-yl-1-aza-bicyclo[2.2.2]octane; 2-(3-pyridyl)quinuclidine; 2-PQ (TI-4699)

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