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- ChemComp-L0S: methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate -

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Basic information

EntryDatabase: PDB chemical components / ID: L0S
NameName: methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate
Synonyms: A-232

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Chemical information

Composition
Formula: C8H19N2O2P / Number of atoms: 32 / Formula weight: 206.222 / Formal charge: 0
Others

6ntk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L0S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NTK
History
Create componentJan 30, 2019
Modify leaving atom flagFeb 1, 2019
Initial releaseJul 1, 2020
Modify synonymsMar 1, 2021
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 12.01COP(/N=C(/N(CC)CC)C)(=O)C
CACTVS 3.385CCN(CC)C(C)=N[P](C)(=O)OC
OpenEye OEToolkits 2.0.7CCN(CC)C(=NP(=O)(C)OC)C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C(C)=N[P@](C)(=O)OC
OpenEye OEToolkits 2.0.7CCN(CC)/C(=N/[P@@](=O)(C)OC)/C

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InChI

InChI 1.03InChI=1S/C8H19N2O2P/c1-6-10(7-2)8(3)9-13(5,11)12-4/h6-7H2,1-5H3/b9-8+/t13-/m1/s1

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InChIKey

InChI 1.03YYUQHVXOVGFZEM-MMQHEFTJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate
OpenEye OEToolkits 2.0.7~{N},~{N}-diethyl-~{N}'-[methoxy(methyl)phosphoryl]ethanimidamide

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PDB entries

Showing all 3 items

PDB-6nth:
Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (S) Stereoisomer of A-232

PDB-6ntk:
Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-232

PDB-6ntm:
Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-232 in Complex with the Reactivator, HI-6

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