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- ChemComp-3PP: 3-PHOSPHONOPROPANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 3PP
NameName: 3-phosphonopropanoic acid / Synonyms: 2-CARBOXYETHYLPHOSPHONIC ACID

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Chemical information

Composition
Formula: C3H7O5P / Number of atoms: 16 / Formula weight: 154.058 / Formal charge: 0
Others

1hg3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3PP / Model coordinates PDB-ID: 1HG3
History
Create componentDec 14, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)O
CACTVS 3.341OC(=O)CC[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(CP(=O)(O)O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)

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InChIKey

InChI 1.03NLBSQHGCGGFVJW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-phosphonopropanoic acid
OpenEye OEToolkits 1.5.03-phosphonopropanoic acid

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PDB entries

Showing all 3 items

PDB-1hg3:
Crystal structure of tetrameric TIM from Pyrococcus woesei.

PDB-1iig:
STRUCTURE OF TRYPANOSOMA BRUCEI BRUCEI TRIOSEPHOSPHATE ISOMERASE COMPLEXED WITH 3-PHOSPHONOPROPIONATE

PDB-2rkd:
The Structure of rat cytosolic PEPCK in complex with 3-phosphonopropionate

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