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- ChemComp-CAT: DODECANE-TRIMETHYLAMINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CAT
NameName: dodecane-trimethylamine

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Chemical information

Composition
Formula: C15H34N / Number of atoms: 50 / Formula weight: 228.437 / Formal charge: 1
Others

2shp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CAT / Model coordinates PDB-ID: 2SHP
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / 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 10.04C(CCCC[N+](C)(C)C)CCCCCCC
CACTVS 3.341CCCCCCCCCCCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1

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InChIKey

InChI 1.03VICYBMUVWHJEFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N,N-trimethyldodecan-1-aminium
OpenEye OEToolkits 1.5.0dodecyl-trimethyl-azanium

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PDB entries

Showing all 4 items

PDB-2shp:
TYROSINE PHOSPHATASE SHP-2

PDB-4ib7:
Bovine beta-lactoglobulin (isoform A) in complex with dodecyltrimethylammonium (DTAC)

PDB-4ib9:
Bovine beta-lactoglobulin (isoform B) in complex with dodecyltrimethylammonium (DTAC)

PDB-6he6:
Crystal structure of Extracellular Domain 1 (ECD1) of FtsX from S. pneumonie in complex with dodecane-trimethylamine

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