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- ChemComp-V63: [(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE -

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Basic information

EntryDatabase: PDB chemical components / ID: V63
NameName: [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate

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Chemical information

Composition
Formula: C14H17NO2 / Number of atoms: 34 / Formula weight: 231.29 / Formal charge: 0
Others

2y54

Type: non-polymer / PDB classification: HETAIN / Three letter code: V63 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y54
History
Create componentJan 12, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.352O=C(OC1C[CH]2CC[CH](C1)N2)c3ccccc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(=O)OC2CC3CCC(C2)N3

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SMILES CANONICAL

CACTVS 3.352O=C(OC1C[C@H]2CC[C@@H](C1)N2)c3ccccc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3

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InChI

InChI 1.03InChI=1S/C14H17NO2/c16-14(10-4-2-1-3-5-10)17-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2/t11-,12+,13+

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InChIKey

InChI 1.03AZHSHGVBEAPALY-ITGUQSILSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate

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PDB entries

Showing all 1 items

PDB-2y54:
Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Fragment 1)

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