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- ChemComp-3DP: 3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 3DP
NameName: 3-(N,N-dimethyloctylammonio)propanesulfonate

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Chemical information

Composition
Formula: C13H29NO3S / Number of atoms: 47 / Formula weight: 279.439 / Formal charge: 0
Others

2fim

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: 3DP / Model coordinates PDB-ID: 2FIM
History
Create componentJan 12, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChemicalBook / CompTox / PubChem / PubChem_TPharma / 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 10.04[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCC)C
CACTVS 3.341CCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.5.0CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341CCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.5.0CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

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InChI

InChI 1.03InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3

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InChIKey

InChI 1.03QZRAABPTWGFNIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[dimethyl(octyl)ammonio]propane-1-sulfonate
OpenEye OEToolkits 1.5.03-(dimethyl-octyl-azaniumyl)propane-1-sulfonate

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PDB entries

Showing all 1 items

PDB-2fim:
Structure of the C-terminal domain of Human Tubby-like protein 1

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