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- ChemComp-OES: N-OCTYL-2-HYDROXYETHYL SULFOXIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: OES
NameName: N-octyl-2-hydroxyethyl sulfoxide

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Chemical information

Composition
Formula: C10H22O2S / Number of atoms: 35 / Formula weight: 206.345 / Formal charge: 0
Others

1by5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OES / Model coordinates PDB-ID: 1BY5
History
Create componentAug 12, 1999
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(CCCCCCCC)CCO
CACTVS 3.341CCCCCCCC[S](=O)CCO
OpenEye OEToolkits 1.5.0CCCCCCCCS(=O)CCO

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SMILES CANONICAL

CACTVS 3.341CCCCCCCC[S@@](=O)CCO
OpenEye OEToolkits 1.5.0CCCCCCCC[S@@](=O)CCO

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InChI

InChI 1.03InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1

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InChIKey

InChI 1.03IRJUEMKMQDEOTQ-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(R)-octylsulfinyl]ethanol
OpenEye OEToolkits 1.5.02-[(R)-octylsulfinyl]ethanol

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PDB entries

Showing all 5 items

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Molecular insights into clinically isolated OmpC20 mutants and their role in multi-drug resistance

PDB-2xe5:
Molecular insights into clinically isolated OmpC mutants and their role in multi-drug resistance (OmpC26)

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