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- ChemComp-AT3: ACETYLTHIOCHOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: AT3
NameName: acetylthiocholine
Synonyms: 2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINIUM

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Chemical information

Composition
Formula: C7H16NOS / Number of atoms: 26 / Formula weight: 162.273 / Formal charge: 1
Others

2c4h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AT3 / Model coordinates PDB-ID: 2C4H
History
Create componentOct 19, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04O=C(SCC[N+](C)(C)C)C
CACTVS 3.341CC(=O)SCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CC(=O)SCC[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.341CC(=O)SCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CC(=O)SCC[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

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InChIKey

InChI 1.03GFFIJCYHQYHUHB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(acetylsulfanyl)-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.5.02-ethanoylsulfanylethyl-trimethyl-azanium

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PDB entries

Showing all 6 items

PDB-2c4h:
Torpedo californica acetylcholinesterase in complex with 500mM acetylthiocholine

PDB-2c58:
Torpedo californica acetylcholinesterase in complex with 20mM acetylthiocholine

PDB-2ha5:
Crystal structure of mutant S203A of acetylcholinesterase complexed with acetylthiocholine

PDB-6uqy:
Crystal structure of ChoE H288N mutant in complex with acetylthiocholine

PDB-6ur1:
Crystal structure of ChoE S38A mutant in complex with acetate and acetylthiocholine

PDB-8d8y:
Crystal structure of ChoE N147A mutant in complex with acetylthiocholine

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