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- ChemComp-GZ3: (E)-2-METHYL-3-PHOSPHONOACRYLATE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GZ3
NameName: (E)-2-methyl-3-phosphonoacrylate

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Chemical information

Composition
Formula: C4H7O5P / Number of atoms: 17 / Formula weight: 166.069 / Formal charge: 0
Others

4uma

Type: non-polymer / PDB classification: HETAIN / Three letter code: GZ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UMA
History
Create componentMay 16, 2014
Initial releaseOct 8, 2014
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=P(O)(O)\C=C(\C(=O)O)C
CACTVS 3.385CC(=C[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=CP(=O)(O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(=C/[P](O)(O)=O)\C(O)=O
OpenEye OEToolkits 1.7.6C/C(=C\P(=O)(O)O)/C(=O)O

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InChI

InChI 1.03InChI=1S/C4H7O5P/c1-3(4(5)6)2-10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+

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InChIKey

InChI 1.03XGDAHZFVQMTYCT-NSCUHMNNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-methyl-3-phosphonoprop-2-enoic acid
OpenEye OEToolkits 1.7.6(E)-2-methyl-3-phosphono-prop-2-enoic acid

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PDB entries

Showing all 2 items

PDB-4uma:
Structural analysis of substrate-mimicking inhibitors in complex with Neisseria meningitidis 3 deoxy D arabino heptulosonate 7 phosphate synthase the importance of accommodating the active site water

PDB-8f6m:
Complex of Rabbit muscle pyruvate kinase with ADP and the phosphonate analogue of PEP mimicking the Michaelis complex.

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