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- ChemComp-1DB: 1-DECANE-SULFONIC-ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 1DB
NameName: 1-decane-sulfonic-acid / Synonyms: DECANE-1-SULFONIC ACID

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Chemical information

Composition
Formula: C10H22O3S / Number of atoms: 36 / Formula weight: 222.345 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1DB
History
Create componentFeb 23, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / CompTox / DrugBank / HMDB / 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

ACDLabs 10.04O=S(=O)(O)CCCCCCCCCC
CACTVS 3.341CCCCCCCCCC[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCC[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)

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InChIKey

InChI 1.03KVGOXGQSTGQXDD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04decane-1-sulfonic acid
OpenEye OEToolkits 1.5.0decane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-2cfu:
Crystal structure of SdsA1, an alkylsulfatase from Pseudomonas aeruginosa, in complex with 1-decane-sulfonic-acid.

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