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- ChemComp-CHH: N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: CHH
NameName: N,N,N-trimethyl-4-oxopentan-1-aminium / Synonyms: 4-KETOAMYLTRIMETHYLAMMONIUM

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Chemical information

Composition
Formula: C8H18NO / Number of atoms: 28 / Formula weight: 144.235 / Formal charge: 1
Others

NWB

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CHH / Replaces: NWB
History
Create componentJun 14, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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=C(C)CCC[N+](C)(C)C
CACTVS 3.341CC(=O)CCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CC(=O)CCC[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.341CC(=O)CCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CC(=O)CCC[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1

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InChIKey

InChI 1.03UKCYTFTWLWVZSO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N,N-trimethyl-4-oxopentan-1-aminium
OpenEye OEToolkits 1.5.0trimethyl-(4-oxopentyl)azanium

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PDB entries

Showing all 3 items

PDB-2c5f:
Torpedo californica acetylcholinesterase in complex with a non hydrolysable substrate analogue, 4-oxo-N,N,N-trimethylpentanaminium

PDB-2ha0:
Crystal structure of mouse acetylcholinesterase complexed with 4-ketoamyltrimethylammonium

PDB-2vjc:
Torpedo Californica Acetylcholinesterase In Complex With A Non Hydrolysable Substrate Analogue, 4-Oxo-N,N,N- Trimethylpentanaminium - Orthorhombic space group - Dataset A at 150K

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