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- ChemComp-TI4: (2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane -

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Basic information

EntryDatabase: PDB chemical components / ID: TI4
NameName: (2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane

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Chemical information

Composition
Formula: C14H18N2 / Number of atoms: 34 / Formula weight: 214.306 / Formal charge: 0
Others

5brx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TI4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BRX
History
Create componentJun 1, 2015
Initial releaseJun 24, 2015
External linksUniChem / ChemSpider / 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 12.01c1cc(cnc1)C2N3CC4CC2CC(C3)C4
CACTVS 3.385C1[CH]2CC3C[CH]1CN(C2)[CH]3c4cccnc4
OpenEye OEToolkits 1.9.2c1cc(cnc1)C2C3CC4CC(C3)CN2C4

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SMILES CANONICAL

CACTVS 3.385C1[C@@H]2CC3C[C@H]1CN(C2)[C@H]3c4cccnc4
OpenEye OEToolkits 1.9.2c1cc(cnc1)[C@H]2C3C[C@H]4C[C@@H](C3)CN2C4

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InChI

InChI 1.03InChI=1S/C14H18N2/c1-2-12(7-15-3-1)14-13-5-10-4-11(6-13)9-16(14)8-10/h1-3,7,10-11,13-14H,4-6,8-9H2/t10-,11+,13-,14-/m0/s1

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InChIKey

InChI 1.03INDYXBQOPZTSTJ-XCCSTKFXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane

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PDB entries

Showing all 1 items

PDB-5brx:
X-ray crystal structure of Aplysia californica (Ac-AChBP) in complex with 2-pyridyl azatricyclo[3.3.1.13,7]decane; 2-pyridylazaadamantane; 2-Aza (TI-8480)

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