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- ChemComp-BBR: (3-bromo-2-oxo-propoxy)phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BBR
NameName: (3-bromo-2-oxo-propoxy)phosphonic acid

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Chemical information

Composition
Formula: C3H6BrO5P / Number of atoms: 16 / Formula weight: 232.955 / Formal charge: 0
Others

2vem

Type: non-polymer / Three letter code: BBR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VEM
History
Create componentOct 25, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(O)(O)OCC(=O)CBr
CACTVS 3.341O[P](O)(=O)OCC(=O)CBr
OpenEye OEToolkits 1.5.0C(C(=O)CBr)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[P](O)(=O)OCC(=O)CBr
OpenEye OEToolkits 1.5.0C(C(=O)CBr)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C3H6BrO5P/c4-1-3(5)2-9-10(6,7)8/h1-2H2,(H2,6,7,8)

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InChIKey

InChI 1.03QXVSTTOPPFAZGJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-bromo-2-oxopropyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0(3-bromo-2-oxo-propyl) dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-2vem:
Structure-based enzyme engineering efforts with an inactive monomeric TIM variant: the importance of a single point mutation for generating an active site with suitable binding properties

PDB-2y63:
Crystal structure of Leishmanial E65Q-TIM complexed with Bromohydroxyacetone phosphate

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