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- ChemComp-QFJ: propionylthiocholine -

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Basic information

EntryDatabase: PDB chemical components / ID: QFJ
NameName: propionylthiocholine
Synonyms: N,N,N-trimethyl-2-(propanoylsulfanyl)ethan-1-aminium

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Chemical information

Composition
Formula: C8H18NOS / Number of atoms: 29 / Formula weight: 176.3 / Formal charge: 1
Others

6uqx

Type: non-polymer / PDB classification: HETAIN / Three letter code: QFJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UQX
History
Create componentOct 22, 2019
Initial releaseMay 13, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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

ACDLabs 12.01C[N+](C)(C)CCSC(CC)=O
CACTVS 3.385CCC(=O)SCC[N+](C)(C)C
OpenEye OEToolkits 2.0.7CCC(=O)SCC[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)SCC[N+](C)(C)C
OpenEye OEToolkits 2.0.7CCC(=O)SCC[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C8H18NOS/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1

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InChIKey

InChI 1.03ILWCNQXVCCMVCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N,N-trimethyl-2-(propanoylsulfanyl)ethan-1-aminium
OpenEye OEToolkits 2.0.7trimethyl(2-propanoylsulfanylethyl)azanium

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PDB entries

Showing all 1 items

PDB-6uqx:
Crystal structure of ChoE in complex with propionylthiocholine

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