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- ChemComp-EBP: DIETHYL 4-METHYLBENZYLPHOSPHONATE -

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Basic information

EntryDatabase: PDB chemical components / ID: EBP
NameName: diethyl 4-methylbenzylphosphonate

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Chemical information

Composition
Formula: C12H19O3P / Number of atoms: 35 / Formula weight: 242.251 / Formal charge: 0
Others

1psc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EBP / Model coordinates PDB-ID: 1PSC
History
Create componentJul 8, 1999
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 10.04O=P(OCC)(OCC)Cc1ccc(cc1)C
CACTVS 3.341CCO[P](=O)(Cc1ccc(C)cc1)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(Cc1ccc(cc1)C)OCC

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SMILES CANONICAL

CACTVS 3.341CCO[P](=O)(Cc1ccc(C)cc1)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(Cc1ccc(cc1)C)OCC

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InChI

InChI 1.03InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3

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InChIKey

InChI 1.03QKGBKPZAXXBLJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04diethyl (4-methylbenzyl)phosphonate
OpenEye OEToolkits 1.5.01-(diethoxyphosphorylmethyl)-4-methyl-benzene

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PDB entries

Showing all 6 items

PDB-1dpm:
THREE-DIMENSIONAL STRUCTURE OF THE ZINC-CONTAINING PHOSPHOTRIESTERASE WITH BOUND SUBSTRATE ANALOG DIETHYL 4-METHYLBENZYLPHOSPHONATE

PDB-1p6b:
X-ray structure of phosphotriesterase, triple mutant H254G/H257W/L303T

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

PDB-1psc:
PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA

PDB-1qw7:
Structure of an Engineered Organophosphorous Hydrolase with Increased Activity Toward Hydrolysis of Phosphothiolate Bonds

PDB-3e3h:
Crystal structure of the OP hydrolase mutant from Brevundimonas diminuta

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