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- ChemComp-GO5: (1~{R},5~{S})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nona... -

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Basic information

EntryDatabase: PDB chemical components / ID: GO5
NameName: (1~{R},5~{S})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one

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Chemical information

Composition
Formula: C16H20ClNO / Number of atoms: 39 / Formula weight: 277.789 / Formal charge: 0
Others

6hs1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HS1
History
Create componentSep 29, 2018
Initial releaseFeb 27, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385Clc1ccc(CCN2[CH]3CCC[CH]2CC(=O)C3)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCN2C3CCCC2CC(=O)C3)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CCN2[C@@H]3CCC[C@H]2CC(=O)C3)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCN2[C@@H]3CCC[C@H]2CC(=O)C3)Cl

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InChI

InChI 1.03InChI=1S/C16H20ClNO/c17-13-6-4-12(5-7-13)8-9-18-14-2-1-3-15(18)11-16(19)10-14/h4-7,14-15H,1-3,8-11H2/t14-,15+

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InChIKey

InChI 1.03BILOMABRWULRBP-GASCZTMLSA-N

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PDB entries

Showing all 1 items

PDB-6hs1:
EthR2 in complex with compound 9 (BDM76060)

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