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- ChemComp-CCD: (4R)-4-HYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: CCD
NameName: (4R)-4-hydroxy-N,N,N-trimethylpentan-1-aminium

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Chemical information

Composition
Formula: C8H20NO / Number of atoms: 30 / Formula weight: 146.25 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CCD
History
Create componentJun 15, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04OC(C)CCC[N+](C)(C)C
CACTVS 3.341C[CH](O)CCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CC(CCC[N+](C)(C)C)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O)CCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0C[C@H](CCC[N+](C)(C)C)O

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InChI

InChI 1.03InChI=1S/C8H20NO/c1-8(10)6-5-7-9(2,3)4/h8,10H,5-7H2,1-4H3/q+1/t8-/m1/s1

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InChIKey

InChI 1.03HSBSNRZAOXKTSK-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-4-hydroxy-N,N,N-trimethylpentan-1-aminium
OpenEye OEToolkits 1.5.0[(4R)-4-hydroxypentyl]-trimethyl-azanium

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PDB entries

Showing all 4 items

PDB-2vja:
Torpedo Californica Acetylcholinesterase In Complex With A Non Hydrolysable Substrate Analogue, 4-Oxo-N,N,N- Trimethylpentanaminium - Orthorhombic space group - Dataset A at 100K

PDB-2vjb:
Torpedo Californica Acetylcholinesterase In Complex With A Non Hydrolysable Substrate Analogue, 4-Oxo-N,N,N- Trimethylpentanaminium - Orthorhombic space group - Dataset D at 100K

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

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

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