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- ChemComp-LK6: N-[(3R)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropaneca... -

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Basic information

EntryDatabase: PDB chemical components / ID: LK6
NameName: N-[(3R)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C9H15NO3S / Number of atoms: 29 / Formula weight: 217.285 / Formal charge: 0
Others

5sll

Type: non-polymer / PDB classification: HETAIN / Three letter code: LK6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SLL
History
Create componentMar 4, 2022
Initial releaseMar 16, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01O=S1(=O)CCC(C)(NC(=O)C2CC2)C1
CACTVS 3.385C[C]1(CC[S](=O)(=O)C1)NC(=O)C2CC2
OpenEye OEToolkits 2.0.7CC1(CCS(=O)(=O)C1)NC(=O)C2CC2

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SMILES CANONICAL

CACTVS 3.385C[C@]1(CC[S](=O)(=O)C1)NC(=O)C2CC2
OpenEye OEToolkits 2.0.7C[C@]1(CCS(=O)(=O)C1)NC(=O)C2CC2

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InChI

InChI 1.03InChI=1S/C9H15NO3S/c1-9(4-5-14(12,13)6-9)10-8(11)7-2-3-7/h7H,2-6H2,1H3,(H,10,11)/t9-/m1/s1

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InChIKey

InChI 1.03LMUYJJAKMZKBHS-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3R)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide
OpenEye OEToolkits 2.0.7~{N}-[(3~{R})-3-methyl-1,1-bis(oxidanylidene)thiolan-3-yl]cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-5sll:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z54615640

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