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- ChemComp-X13: N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium -

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Basic information

EntryDatabase: PDB chemical components / ID: X13
NameName: N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium

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Chemical information

Composition
Formula: C17H38NO2S2 / Number of atoms: 60 / Formula weight: 352.619 / Formal charge: 1
Others

2wls

Type: non-polymer / PDB classification: HETAIN / Three letter code: X13 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WLS
History
Create componentJun 25, 2009
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(SCCCCCCCCCCCCC[N+](C)(C)C)C
CACTVS 3.352C[N+](C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O
OpenEye OEToolkits 1.6.1C[N+](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.352C[N+](C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O
OpenEye OEToolkits 1.6.1C[N+](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C17H38NO2S2/c1-18(2,3)16-14-12-10-8-6-5-7-9-11-13-15-17-21-22(4,19)20/h5-17H2,1-4H3/q+1

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InChIKey

InChI 1.03HCQJSWUFRMNETG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium
OpenEye OEToolkits 1.6.1trimethyl-(13-methylsulfonylsulfanyltridecyl)azanium

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PDB entries

Showing all 1 items

PDB-2wls:
Crystal structure of Mus musculus Acetylcholinesterase in complex with AMTS13

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