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- ChemComp-9PD: Dodecyldimethylphosphine oxide -

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Basic information

EntryDatabase: PDB chemical components / ID: 9PD
NameName: Dodecyldimethylphosphine oxide / Synonyms: APO-12

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Chemical information

Composition
Formula: C14H31OP / Number of atoms: 47 / Formula weight: 246.369 / Formal charge: 0
Others

6wk8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9PD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WK8
History
Create componentApr 16, 2020
Modify nameApr 22, 2020
Initial releaseOct 28, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01CCCCCCCCCCCCP(=O)(C)C
CACTVS 3.385CCCCCCCCCCCC[P](C)(C)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCP(=O)(C)C

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCC[P](C)(C)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCP(=O)(C)C

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InChI

InChI 1.03InChI=1S/C14H31OP/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15/h4-14H2,1-3H3

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InChIKey

InChI 1.03SIDULKZCBGMXJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01dodecyl(dimethyl)oxo-lambda~5~-phosphane
OpenEye OEToolkits 2.0.71-dimethylphosphoryldodecane

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PDB entries

Showing all 2 items

PDB-6wk8:
Crystal structure of Gdx-Clo from Small Multidrug Resistance family of transporters in complex with phenylguanidinium

PDB-7szt:
Crystal structure of Gdx-Clo from Small Multidrug Resistance family of transporters in low pH (protonated state)

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