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- ChemComp-8X3: 2-hydroxyethylsulfonic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 8X3
NameName: 2-hydroxyethylsulfonic acid / Synonyms: 2-oxidanylethanesulfonic acid

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Chemical information

Composition
Formula: C2H6O4S / Number of atoms: 13 / Formula weight: 126.132 / Formal charge: 0
Others

5ymr

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YMR
History
Create componentOct 30, 2017
Modify nameNov 1, 2017
Initial releaseFeb 13, 2019
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OCC[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C(CS(=O)(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OCC[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C(CS(=O)(=O)O)O

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InChI

InChI 1.03InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)

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InChIKey

InChI 1.03SUMDYPCJJOFFON-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-5ymr:
The Crystal Structure of IseG

PDB-6ixj:
The crystal structure of sulfoacetaldehyde reductase from Klebsiella oxytoca

PDB-7kq3:
Structure of isethionate sulfite-lyase from Bilophila wadsworthia with substrate isethionate bound

PDB-8te9:
Crystal Structure of an Isethionate bound Substrate Binding Protein (IseP) from an Isethionate TRAP Transporter

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