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- ChemComp-Q7C: N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-al... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q7C
NameName: N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide

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Chemical information

Composition
Formula: C9H16N2O4S / Number of atoms: 32 / Formula weight: 248.299 / Formal charge: 0
Others

7ghi

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q7C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GHI
History
Create componentAug 18, 2023
Initial releaseNov 8, 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(C1)N(CCC(N)=O)C(C)=O
CACTVS 3.385CC(=O)N(CCC(N)=O)[CH]1CC[S](=O)(=O)C1
OpenEye OEToolkits 2.0.7CC(=O)N(CCC(=O)N)C1CCS(=O)(=O)C1

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SMILES CANONICAL

CACTVS 3.385CC(=O)N(CCC(N)=O)[C@H]1CC[S](=O)(=O)C1
OpenEye OEToolkits 2.0.7CC(=O)N(CCC(=O)N)[C@H]1CCS(=O)(=O)C1

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InChI

InChI 1.06InChI=1S/C9H16N2O4S/c1-7(12)11(4-2-9(10)13)8-3-5-16(14,15)6-8/h8H,2-6H2,1H3,(H2,10,13)/t8-/m0/s1

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InChIKey

InChI 1.06UAJGNWGHSFBXPE-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide
OpenEye OEToolkits 2.0.73-[[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]-ethanoyl-amino]propanamide

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PDB entries

Showing all 1 items

PDB-7ghi:
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAN-PUR-6788a628-2 (Mpro-x3333)

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