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- ChemComp-NTJ: R-ETHYL N,N-DIMETHYLPHOSPHONAMIDATE -

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Basic information

EntryDatabase: PDB chemical components / ID: NTJ
NameName: R-ethyl N,N-dimethylphosphonamidate

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Chemical information

Composition
Formula: C4H12NO2P / Number of atoms: 20 / Formula weight: 137.117 / Formal charge: 0
Others

2c0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NTJ / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2C0Q
History
Create componentSep 7, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(OCC)N(C)C
CACTVS 3.341CCO[PH](=O)N(C)C
OpenEye OEToolkits 1.5.0CCOP(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.341CCO[P@H](=O)N(C)C
OpenEye OEToolkits 1.5.0CCO[P@H](=O)N(C)C

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InChI

InChI 1.03InChI=1S/C4H12NO2P/c1-4-7-8(6)5(2)3/h8H,4H2,1-3H3

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InChIKey

InChI 1.03VJBIKDDUGQICEU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl (S)-N,N-dimethylphosphonamidoate
OpenEye OEToolkits 1.5.0N-ethoxyphosphonoyl-N-methyl-methanamine

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PDB entries

Showing all 4 items

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non-aged form of mouse acetylcholinesterase inhibited by tabun

PDB-2hrr:
Crystal structure of Human Liver Carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Tabun (GA)

PDB-3f98:
Crystal structure of human plasma platelet activating factor acetylhydrolase covalently inhibited by tabun

PDB-6g17:
Non-aged form of Torpedo californica acetylcholinesterase inhibited by nerve agent tabun

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