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- ChemComp-41X: (2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine -

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Basic information

EntryDatabase: PDB chemical components / ID: 41X
NameName: (2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine
Synonyms: Reboxetine
Commentantidepressant, inhibitor*YM

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Chemical information

Composition
Formula: C19H23NO3 / Number of atoms: 46 / Formula weight: 313.391 / Formal charge: 0
Others

4xnx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 41X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XNX
History
Create componentJan 16, 2015
Modify formulaApr 21, 2015
Initial releaseMay 13, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01CCOc1ccccc1OC(C2OCCNC2)c3ccccc3
CACTVS 3.385CCOc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3
OpenEye OEToolkits 1.9.2CCOc1ccccc1OC(c2ccccc2)C3CNCCO3

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SMILES CANONICAL

CACTVS 3.385CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3
OpenEye OEToolkits 1.9.2CCOc1ccccc1O[C@H](c2ccccc2)[C@H]3CNCCO3

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InChI

InChI 1.03InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1

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InChIKey

InChI 1.03CBQGYUDMJHNJBX-RTBURBONSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine
OpenEye OEToolkits 1.9.2(2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine

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PDB entries

Showing all 1 items

PDB-4xnx:
X-ray structure of Drosophila dopamine transporter in complex with reboxetine

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