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- ChemComp-ASF: 3-(BUTYLSULPHONYL)-PROPANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: ASF
NameName: 3-(butylsulphonyl)-propanoic acid

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Chemical information

Composition
Formula: C7H14O4S / Number of atoms: 26 / Formula weight: 194.249 / Formal charge: 0
Others

2vek

Type: non-polymer / Three letter code: ASF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VEK
History
Create componentOct 24, 2007
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(CCC(=O)O)CCCC
CACTVS 3.341CCCC[S](=O)(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CCCCS(=O)(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCC[S](=O)(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CCCCS(=O)(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)

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InChIKey

InChI 1.03GSHVAQAKBLEIEY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(butylsulfonyl)propanoic acid
OpenEye OEToolkits 1.5.03-butylsulfonylpropanoic acid

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PDB entries

Showing all 1 items

PDB-2vek:
Structure-based enzyme engineering efforts with an inactive monomeric TIM variant: the importance of a single point mutation for generating an active site with suitable binding properties

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