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- ChemComp-OPS: 3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE -

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Basic information

EntryDatabase: PDB chemical components / ID: OPS
NameName: 3-oxo-3-[(3-oxopropyl)sulfanyl]propane-1-thiolate / Synonyms: 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE

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Chemical information

Composition
Formula: C6H9O2S2 / Number of atoms: 19 / Formula weight: 177.264 / Formal charge: -1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: OPS
History
Create componentMay 6, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / 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 10.04O=C(SCCC=O)CC[S-]
CACTVS 3.341[S-]CCC(=O)SCCC=O
OpenEye OEToolkits 1.5.0C(CSC(=O)CC[S-])C=O

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SMILES CANONICAL

CACTVS 3.341[S-]CCC(=O)SCCC=O
OpenEye OEToolkits 1.5.0C(CSC(=O)CC[S-])C=O

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InChI

InChI 1.03InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1

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InChIKey

InChI 1.03LHLHVBHXBHTTIV-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 10.043-oxo-3-[(3-oxopropyl)sulfanyl]propane-1-thiolate
OpenEye OEToolkits 1.5.03-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate

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PDB-1vgn:
Structure-based design of the irreversible inhibitors to metallo--lactamase (IMP-1)

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