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- ChemComp-KH2: 3-(1-methylpiperidinium-1-yl)propane-1-sulfonate -

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Basic information

EntryDatabase: PDB chemical components / ID: KH2
NameName: 3-(1-methylpiperidinium-1-yl)propane-1-sulfonate

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Chemical information

Composition
Formula: C9H19NO3S / Number of atoms: 33 / Formula weight: 221.317 / Formal charge: 0
Others

4dmo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KH2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DMO
History
Create componentMay 14, 2013
Initial releaseJun 26, 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+]1(CCCCC1)C
CACTVS 3.370C[N+]1(CCCCC1)CCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.7.6C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]

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SMILES CANONICAL

CACTVS 3.370C[N+]1(CCCCC1)CCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.7.6C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]

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InChI

InChI 1.03InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3

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InChIKey

InChI 1.03DQNQWAVIDNVATL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(1-methylpiperidinium-1-yl)propane-1-sulfonate
OpenEye OEToolkits 1.7.63-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate

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PDB entries

Showing all 4 items

PDB-4dmo:
Crystal structure of the (BACCR)NAT3 arylamine N-acetyltransferase from Bacillus cereus reveals a unique Cys-His-Glu catalytic triad

PDB-4yu5:
Crystal structure of selenomethionine variant of Bacillus anthracis immune inhibitor A2 peptidase zymogen

PDB-5hzr:
Crystal structure of MtSnf2

PDB-5kkw:
Crystal structure of SAR11_1068 bound to a sulfobetaine (3-(1-methylpiperidinium-1-yl)propane-1-sulfonate)

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