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- ChemComp-GNK: (1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octa... -

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Basic information

EntryDatabase: PDB chemical components / ID: GNK
NameName: (1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one

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Chemical information

Composition
Formula: C15H18ClNO / Number of atoms: 36 / Formula weight: 263.763 / Formal charge: 0
Others

6hrw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GNK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HRW
History
Create componentSep 28, 2018
Initial releaseFeb 27, 2019
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

CACTVS 3.385Clc1ccc(CCN2[CH]3CC[CH]2CC(=O)C3)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCN2C3CCC2CC(=O)C3)Cl

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H18ClNO/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14(17)10-15(18)9-13/h1-4,13-14H,5-10H2/t13-,14+

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InChIKey

InChI 1.03UHYXSJKYMROJDA-OKILXGFUSA-N

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PDB entries

Showing all 1 items

PDB-6hrw:
EthR2 in complex with compound 1 (BDM14272)

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