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- ChemComp-DHJ: 4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: DHJ
NameName: 4-(2-carboxyethyl)(hydroxy)phosphoryl]-3-oxobutanoic acid
Synonyms: 4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID

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Chemical information

Composition
Formula: C7H11O7P / Number of atoms: 26 / Formula weight: 238.132 / Formal charge: 0
Others

2hzy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DHJ / Model coordinates PDB-ID: 2HZY
History
Create componentAug 10, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / PubChem / 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=C(O)CCP(=O)(O)CC(=O)CC(=O)O
CACTVS 3.341OC(=O)CC[P](O)(=O)CC(=O)CC(O)=O
OpenEye OEToolkits 1.5.0C(CP(=O)(CC(=O)CC(=O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CC[P@](O)(=O)CC(=O)CC(O)=O
OpenEye OEToolkits 1.5.0C(C[P@](=O)(CC(=O)CC(=O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H11O7P/c8-5(3-7(11)12)4-15(13,14)2-1-6(9)10/h1-4H2,(H,9,10)(H,11,12)(H,13,14)

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InChIKey

InChI 1.03YKFFQOHPUCXFLE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(R)-(2-carboxyethyl)(hydroxy)phosphoryl]-3-oxobutanoic acid
OpenEye OEToolkits 1.5.04-(2-carboxyethyl-hydroxy-phosphoryl)-3-oxo-butanoic acid

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PDB entries

Showing all 1 items

PDB-2hzy:
Mouse fumarylacetoacetate hydrolase complexes with a transition-state mimic of the complete substrate

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