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- ChemComp-KPC: (2-[2-KETOPROPYLTHIO]ETHANESULFONATE -

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Basic information

EntryDatabase: PDB chemical components / ID: KPC
NameName: (2-[2-ketopropylthio]ethanesulfonate

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Chemical information

Composition
Formula: C5H10O4S2 / Number of atoms: 21 / Formula weight: 198.26 / Formal charge: 0
Others

1mo9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KPC / Model coordinates PDB-ID: 1MO9
History
Create componentSep 20, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / KEGG_Ligand / Nikkaji / PubChem / 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

ACDLabs 10.04O=S(=O)(O)CCSCC(=O)C
CACTVS 3.341CC(=O)CSCC[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CC(=O)CSCCS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)CSCC[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CC(=O)CSCCS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)

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InChIKey

InChI 1.03CRNXHFXAXBWIRH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(2-oxopropyl)sulfanyl]ethanesulfonic acid
OpenEye OEToolkits 1.5.02-(2-oxopropylsulfanyl)ethanesulfonic acid

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PDB entries

Showing all 3 items

PDB-1mo9:
NADPH DEPENDENT 2-KETOPROPYL COENZYME M OXIDOREDUCTASE/CARBOXYLASE COMPLEXED WITH 2-KETOPROPYL COENZYME M

PDB-2cfc:
structural basis for stereo selectivity in the (R)- and (S)- hydroxypropylethane thiosulfonate dehydrogenases

PDB-3q6j:
Structural basis for carbon dioxide binding by 2-ketopropyl coenzyme M Oxidoreductase/Carboxylase

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