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- ChemComp-1WE: (2S)-1-phenylpropan-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WE
NameName: (2S)-1-phenylpropan-2-amine
Synonyms: Dextroamphetamine; D-amphetamine; Dexamphetamine; Dexedrine; Dextrostat

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Chemical information

Composition
Formula: C9H13N / Number of atoms: 23 / Formula weight: 135.206 / Formal charge: 0
Others

4lar

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LAR
History
Create componentJul 5, 2013
Initial releaseDec 11, 2013
Modify synonymsMay 26, 2020
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 12.01NC(Cc1ccccc1)C
CACTVS 3.385C[CH](N)Cc1ccccc1
OpenEye OEToolkits 1.7.6CC(Cc1ccccc1)N

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SMILES CANONICAL

CACTVS 3.385C[C@H](N)Cc1ccccc1
OpenEye OEToolkits 1.7.6C[C@@H](Cc1ccccc1)N

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InChI

InChI 1.03InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1

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InChIKey

InChI 1.03KWTSXDURSIMDCE-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-phenylpropan-2-amine
OpenEye OEToolkits 1.7.6(2S)-1-phenylpropan-2-amine

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PDB entries

Showing all 5 items

PDB-4lar:
Crystal structure of a therapeutic single chain antibody in complex with amphetamine

PDB-4xp9:
X-ray structure of Drosophila dopamine transporter bound to psychostimulant D-amphetamine

PDB-8jso:
AMPH-bound hTAAR1-Gs protein complex

PDB-8tgh:
VMAT1 dimer with amphetamine and reserpine

PDB-8uco:
CryoEM structure of Komagataella pastoris Cytochrome c oxidase (9 subunits) in complex with human VMAT2 and Amphetamine

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