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- ChemComp-DII: METHYLPHOSPHONIC ACID DIISOPROPYL ESTER -

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Basic information

EntryDatabase: PDB chemical components / ID: DII
NameName: methylphosphonic acid diisopropyl ester

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Chemical information

Composition
Formula: C7H17O3P / Number of atoms: 28 / Formula weight: 180.182 / Formal charge: 0
Others

1ez2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DII / Model coordinates PDB-ID: 1EZ2
History
Create componentJun 14, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=P(OC(C)C)(OC(C)C)C
CACTVS 3.341CC(C)O[P](C)(=O)OC(C)C
OpenEye OEToolkits 1.5.0CC(C)OP(=O)(C)OC(C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)O[P](C)(=O)OC(C)C
OpenEye OEToolkits 1.5.0CC(C)OP(=O)(C)OC(C)C

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InChI

InChI 1.03InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3

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InChIKey

InChI 1.03WOAFDHWYKSOANX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04bis(1-methylethyl) methylphosphonate
OpenEye OEToolkits 1.5.02-(methyl-propan-2-yloxy-phosphoryl)oxypropane

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PDB entries

Showing all 2 items

PDB-1ez2:
THREE-DIMENSIONAL STRUCTURE OF THE ZINC-CONTAINING PHOSPHOTRIESTERASE WITH BOUND SUBSTRATE ANALOG DIISOPROPYLMETHYL PHOSPHONATE.

PDB-1p6c:
crystal structure of phosphotriesterase triple mutant H254G/H257W/L303T complexed with diisopropylmethylphosphonate

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