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- ChemComp-48X: 3-(phosphonooxy)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 48X
NameName: 3-(phosphonooxy)propanoic acid

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Chemical information

Composition
Formula: C3H7O6P / Number of atoms: 17 / Formula weight: 170.058 / Formal charge: 0
Others

4y7f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 48X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y7F
History
Create componentFeb 14, 2015
Initial releaseJul 15, 2015
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 12.01O=P(OCCC(=O)O)(O)O
CACTVS 3.385OC(=O)CCO[P](O)(O)=O
OpenEye OEToolkits 1.9.2C(COP(=O)(O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCO[P](O)(O)=O
OpenEye OEToolkits 1.9.2C(COP(=O)(O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C3H7O6P/c4-3(5)1-2-9-10(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)

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InChIKey

InChI 1.03QMMAAPSPIPKBBV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(phosphonooxy)propanoic acid
OpenEye OEToolkits 1.9.23-phosphonooxypropanoic acid

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PDB entries

Showing all 1 items

PDB-4y7f:
Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+, uridine-diphosphate-glucose (UDP-Glc) and 3-(phosphonooxy)propanoic acid (PPA) - GpgS Mn2+ UDP-Glc PPA

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