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- ChemComp-JC9: (2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: JC9
NameName: (2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
Synonyms: Esketamine

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Chemical information

Composition
Formula: C13H16ClNO / Number of atoms: 32 / Formula weight: 237.725 / Formal charge: 0
Others

7eu7

Type: non-polymer / PDB classification: HETAIN / Three letter code: JC9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EU7
History
Create componentMay 18, 2021
Initial releaseJul 28, 2021
Modify synonymsOct 17, 2022
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 3.385CN[C]1(CCCCC1=O)c2ccccc2Cl
OpenEye OEToolkits 2.0.7CNC1(CCCCC1=O)c2ccccc2Cl

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SMILES CANONICAL

CACTVS 3.385CN[C@@]1(CCCCC1=O)c2ccccc2Cl
OpenEye OEToolkits 2.0.7CN[C@@]1(CCCCC1=O)c2ccccc2Cl

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InChI

InChI 1.03InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1

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InChIKey

InChI 1.03YQEZLKZALYSWHR-ZDUSSCGKSA-N

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PDB entries

Showing all 5 items

PDB-7eu7:
Structure of the human GluN1-GluN2A NMDA receptor in complex with S-ketamine, glycine and glutamate

PDB-7eu8:
Structure of the human GluN1-GluN2B NMDA receptor in complex with S-ketamine,glycine and glutamate

PDB-7sac:
S-(+)-ketamine bound GluN1a-GluN2B NMDA receptors at 3.69 Angstrom resolution

PDB-9d3c:
Gly-,Glu-,(S)-(+)-ketamine bound GluN1a-2B-2D NMDAR

PDB-9iy7:
CryoEM structure of a transmembrane protein

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