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- ChemComp-6EM: (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium -

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Basic information

EntryDatabase: PDB chemical components / ID: 6EM
NameName: (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium

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Chemical information

Composition
Formula: C7H17N2O / Number of atoms: 27 / Formula weight: 145.223 / Formal charge: 1
Others

5it7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6EM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IT7
History
Create componentMar 23, 2016
Initial releaseMay 18, 2016
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 12.01CCC(C(=O)N)[N+](C)(C)C
CACTVS 3.385CC[CH](C(N)=O)[N+](C)(C)C
OpenEye OEToolkits 2.0.4CCC(C(=O)N)[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](C(N)=O)[N+](C)(C)C
OpenEye OEToolkits 2.0.4CC[C@@H](C(=O)N)[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C7H16N2O/c1-5-6(7(8)10)9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1

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InChIKey

InChI 1.03LPOFDMFKBRMZLU-LURJTMIESA-O

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium
OpenEye OEToolkits 2.0.4[(2~{S})-1-azanyl-1-oxidanylidene-butan-2-yl]-trimethyl-azanium

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PDB entries

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PDB-5it7:
Structure of the Kluyveromyces lactis 80S ribosome in complex with the cricket paralysis virus IRES and eEF2

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