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- ChemComp-ZWI: 3-[decyl(dimethyl)ammonio]propane-1-sulfonate -

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Basic information

EntryDatabase: PDB chemical components / ID: ZWI
NameName: 3-[decyl(dimethyl)ammonio]propane-1-sulfonate

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Chemical information

Composition
Formula: C15H33NO3S / Number of atoms: 53 / Formula weight: 307.492 / Formal charge: 0
Others

4igh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IGH
History
Create componentDec 20, 2012
Initial releaseAug 21, 2013
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 12.01[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCC)C
CACTVS 3.370CCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

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InChI

InChI 1.03InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3

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InChIKey

InChI 1.03WKALLSVICJPZTM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[decyl(dimethyl)ammonio]propane-1-sulfonate
OpenEye OEToolkits 1.7.63-[decyl(dimethyl)azaniumyl]propane-1-sulfonate

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PDB entries

Showing all 3 items

PDB-4igh:
High resolution crystal structure of human dihydroorotate dehydrogenase bound with 4-quinoline carboxylic acid analog

PDB-6cjf:
Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43

PDB-6cjg:
Human dihydroorotate dehydrogenase bound to napthyridine inhibitor 46

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