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

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Basic information

EntryDatabase: PDB chemical components / ID: YFN
NameName: N-[(3S)-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

7fsr

Type: non-polymer / PDB classification: HETAIN / Three letter code: YFN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FSR
History
Create componentJan 26, 2023
Initial releaseFeb 15, 2023
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 1.06InChI=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-/m0/s1

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InChIKey

InChI 1.06LMUYJJAKMZKBHS-VIFPVBQESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-7fsr:
SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z54615640

PDB-7h3b:
Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z54615640 (A71EV2A-x0354)

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