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- ChemComp-DPJ: O,O-DIETHYL HYDROGEN THIOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: DPJ
NameName: O,O-diethyl hydrogen thiophosphate

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Chemical information

Composition
Formula: C4H11O3PS / Number of atoms: 20 / Formula weight: 170.167 / Formal charge: 0
Others

2r1l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DPJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R1L
History
Create componentAug 30, 2007
Modify descriptorJun 4, 2011
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 10.04S=P(O)(OCC)OCC
CACTVS 3.341CCO[P](O)(=S)OCC
OpenEye OEToolkits 1.5.0CCOP(=S)(O)OCC

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SMILES CANONICAL

CACTVS 3.341CCO[P](O)(=S)OCC
OpenEye OEToolkits 1.5.0CCOP(=S)(O)OCC

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InChI

InChI 1.03InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)

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InChIKey

InChI 1.03PKUWKAXTAVNIJR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04O,O-diethyl hydrogen thiophosphate
OpenEye OEToolkits 1.5.0diethoxy-hydroxy-sulfanylidene-phosphorane

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PDB entries

Showing all 4 items

PDB-2r1l:
OpdA from Agrobacterium radiobacter with bound diethyl thiophosphate from crystal soaking with the compound- 1.95 A

PDB-2r1p:
OpdA from Agrobacterium radiobacter with bound product diethyl thiophosphate from co-crystallisation with tetraethyl dithiopyrophosphate- 1.8 A

PDB-3c86:
OpdA from agrobacterium radiobacter with bound product diethyl thiophosphate from crystal soaking with tetraethyl dithiopyrophosphate- 1.8 A

PDB-4np7:
Structure of phosphotriesterase mutant (S308L/Y309A) from Agrobacterium radiobacter with diethyl thiophosphate bound in the active site

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