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- ChemComp-TSD: 3-TRIMETHYLSILYL-PROPIONATE-2,2,3,3,-D4 -

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Basic information

EntryDatabase: PDB chemical components / ID: TSD
NameName: 3-trimethylsilyl-propionate-2,2,3,3,-D4

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Chemical information

Composition
Formula: C6H9O2Si / Number of atoms: 22 / Formula weight: 149.276 / Formal charge: -1
Others

1tuj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TSD / Model coordinates PDB-ID: 1TUJ / Ambiguous flag: Yes
History
Create componentJul 6, 2004
Modify nameJun 8, 2011
Modify descriptorJun 8, 2011
Modify identifierJun 8, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01[2H]C([2H])(C([O-])=O)C([2H])([2H])[Si](C)(C)C
CACTVS 3.370C[Si](C)(C)C(C(C([O-])=O)([2H])[2H])([2H])[2H]
OpenEye OEToolkits 1.7.2[2H]C([2H])(C(=O)[O-])C([2H])([2H])[Si](C)(C)C

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SMILES CANONICAL

CACTVS 3.370C[Si](C)(C)C(C(C([O-])=O)([2H])[2H])([2H])[2H]
OpenEye OEToolkits 1.7.2[2H]C([2H])(C(=O)[O-])C([2H])([2H])[Si](C)(C)C

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InChI

InChI 1.03InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8)/p-1/i4D2,5D2

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InChIKey

InChI 1.03NONFLFDSOSZQHR-CQOLUAMGSA-M

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SYSTEMATIC NAME

ACDLabs 12.013-(trimethylsilyl)(~2~H_4_)propanoate
OpenEye OEToolkits 1.7.22,2,3,3-tetradeuterio-3-trimethylsilyl-propanoate

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PDB entries

Showing all 1 items

PDB-1tuj:
Solution structure of the honey bee general odorant binding protein ASP2 in complex with trimethylsilyl-d4 propionate

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