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OPS : Summary
Code
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OPS
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One-letter code
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X
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Molecule name
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3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE
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Synonyms
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2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE
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Systematic names
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Formula
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C6 H9 O2 S2
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Formal charge
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-1
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Molecular weight
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177.264 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(SCCC=O)CC[S-] |
SMILES
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CACTVS |
3.341 |
[S-]CCC(=O)SCCC=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CSC(=O)CC[S-])C=O |
Canonical SMILES
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CACTVS |
3.341 |
[S-]CCC(=O)SCCC=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CSC(=O)CC[S-])C=O |
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IUPAC InChI | InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1 |
IUPAC InChI key | LHLHVBHXBHTTIV-UHFFFAOYSA-M |
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wwPDB Information |
Atom count
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19 (10 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2004-05-06
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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