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- ChemComp-VWV: ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate -

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Basic information

EntryDatabase: PDB chemical components / ID: VWV
NameName: ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate

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Chemical information

Composition
Formula: C8H15NO4S / Number of atoms: 29 / Formula weight: 221.274 / Formal charge: 0
Others

5rmb

Type: non-polymer / PDB classification: HETAIN / Three letter code: VWV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RMB
History
Create componentSep 17, 2020
Initial releaseSep 30, 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 12.01N1(CC(OCC)=O)CCS(CC1)(=O)=O
CACTVS 3.385CCOC(=O)CN1CC[S](=O)(=O)CC1
OpenEye OEToolkits 2.0.7CCOC(=O)CN1CCS(=O)(=O)CC1

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)CN1CC[S](=O)(=O)CC1
OpenEye OEToolkits 2.0.7CCOC(=O)CN1CCS(=O)(=O)CC1

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InChI

InChI 1.03InChI=1S/C8H15NO4S/c1-2-13-8(10)7-9-3-5-14(11,12)6-4-9/h2-7H2,1H3

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InChIKey

InChI 1.03KWVBKMSCALADDC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate
OpenEye OEToolkits 2.0.7ethyl 2-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]ethanoate

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PDB entries

Showing all 3 items

PDB-5rmb:
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PDB-5s2h:
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PDB-7hm1:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z793778804

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