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- ChemComp-VXA: METHYLPHOSPHONIC ACID ESTER GROUP -

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Basic information

EntryDatabase: PDB chemical components / ID: VXA
NameName: methylphosphonic acid ester group

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Chemical information

Composition
Formula: CH4O2P / Number of atoms: 8 / Formula weight: 79.015 / Formal charge: -1
Others

1vxo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VXA / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1VXO
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 10.04[O-]P(=O)C
CACTVS 3.341C[PH]([O-])=O
OpenEye OEToolkits 1.5.0CP(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341C[PH]([O-])=O
OpenEye OEToolkits 1.5.0C[P@H](=O)[O-]

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InChI

InChI 1.03InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/p-1

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InChIKey

InChI 1.03BCDIWLCKOCHCIH-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 10.04methylphosphinate
OpenEye OEToolkits 1.5.0methylphosphinate

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PDB entries

Showing all 5 items

PDB-1esd:
THE MOLECULAR MECHANISM OF ENANTIORECOGNITION BY ESTERASES

PDB-1p0p:
Crystal structure of soman-aged human butyryl cholinesterase in complex with the substrate analog butyrylthiocholine

PDB-1p0q:
Crystal structure of soman-aged human butyryl cholinesterase

PDB-1som:
TORPEDO CALIFORNICA ACETYLCHOLINESTERASE INHIBITED BY NERVE AGENT GD (SOMAN).

PDB-1vxo:
METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED) OBTAINED BY REACTION WITH O-ETHYL-S-[2-[BIS(1-METHYLETHYL)AMINO]ETHYL] METHYLPHOSPHONOTHIOATE (VX)

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