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- ChemComp-505: (2R)-1-(2,6-dimethylphenoxy)propan-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 505
NameName: (2R)-1-(2,6-dimethylphenoxy)propan-2-amine

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Chemical information

Composition
Formula: C11H17NO / Number of atoms: 30 / Formula weight: 179.259 / Formal charge: 0
Others

2vin

Type: non-polymer / Three letter code: 505 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VIN
History
Create componentDec 5, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O(c1c(cccc1C)C)CC(N)C
CACTVS 3.341C[CH](N)COc1c(C)cccc1C
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(C)N)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H](N)COc1c(C)cccc1C
OpenEye OEToolkits 1.5.0Cc1cccc(c1OC[C@@H](C)N)C

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InChI

InChI 1.03InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1

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InChIKey

InChI 1.03VLPIATFUUWWMKC-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-1-(2,6-dimethylphenoxy)propan-2-amine
OpenEye OEToolkits 1.5.0(2R)-1-(2,6-dimethylphenoxy)propan-2-amine

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PDB entries

Showing all 1 items

PDB-2vin:
Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

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