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- ChemComp-41D: 3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate -

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Basic information

EntryDatabase: PDB chemical components / ID: 41D
NameName: 3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate

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Chemical information

Composition
Formula: C10H15NO4S / Number of atoms: 31 / Formula weight: 245.295 / Formal charge: 0
Others

4xjj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 41D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XJJ
History
Create componentJan 9, 2015
Initial releaseJun 24, 2015
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 12.01[O-]S(=O)(=O)CCC[n+]1ccccc1CCO
CACTVS 3.385OCCc1cccc[n+]1CCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.9.2c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-]

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SMILES CANONICAL

CACTVS 3.385OCCc1cccc[n+]1CCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.9.2c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-]

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InChI

InChI 1.03InChI=1S/C10H15NO4S/c12-8-5-10-4-1-2-6-11(10)7-3-9-16(13,14)15/h1-2,4,6,12H,3,5,7-9H2

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InChIKey

InChI 1.03CBHRQLPSLPQVAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate
OpenEye OEToolkits 1.9.23-[2-(2-hydroxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate

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PDB entries

Showing all 1 items

PDB-4xjj:
Extracellular domain of type II Transforming Growth Factor Beta receptor in complex with 2-(2-Hydroxyethyl)NDSB-201

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