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- ChemComp-TAN: 2,2-dimethylpropanenitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: TAN
NameName: 2,2-dimethylpropanenitrile / Synonyms: Trimethylacetonitrile

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Chemical information

Composition
Formula: C5H9N / Number of atoms: 15 / Formula weight: 83.132 / Formal charge: 0
Others

3a8g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TAN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A8G
History
Create componentOct 6, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChemicalBook / CompTox / NMRShiftDB / 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

CACTVS 3.352CC(C)(C)C#N
OpenEye OEToolkits 1.7.0CC(C)(C)C#N

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SMILES CANONICAL

CACTVS 3.352CC(C)(C)C#N
OpenEye OEToolkits 1.7.0CC(C)(C)C#N

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InChI

InChI 1.03InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3

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InChIKey

InChI 1.03JAMNHZBIQDNHMM-UHFFFAOYSA-N

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PDB entries

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