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- ChemComp-SW9: 4-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: SW9
NameName: 4-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione

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Chemical information

Composition
Formula: C10H17NO2S / Number of atoms: 31 / Formula weight: 215.312 / Formal charge: 0
Others

7goc

Type: non-polymer / PDB classification: HETAIN / Three letter code: SW9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GOC
History
Create componentAug 28, 2023
Initial releaseNov 29, 2023
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 12.01O=S1(=O)CCC(CC1)N(C)\C=C=C\C
CACTVS 3.385C[CH]=[C]=[CH]N(C)C1CC[S](=O)(=O)CC1
OpenEye OEToolkits 2.0.7CC=C=CN(C)C1CCS(=O)(=O)CC1

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SMILES CANONICAL

CACTVS 3.385C[CH]=[C@]=[CH]N(C)C1CC[S](=O)(=O)CC1
OpenEye OEToolkits 2.0.7CC=C=CN(C)C1CCS(=O)(=O)CC1

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InChI

InChI 1.06InChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h3,7,10H,5-6,8-9H2,1-2H3

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InChIKey

InChI 1.06IVNADMIGBJJJFW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione
OpenEye OEToolkits 2.0.7~{N}-buta-1,2-dienyl-~{N}-methyl-1,1-bis(oxidanylidene)thian-4-amine

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PDB entries

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PDB-7goc:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1318110042

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