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- ChemComp-L69: [1-(4-oxidanylphenoxy)-1-phosphono-ethyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: L69
NameName: [1-(4-oxidanylphenoxy)-1-phosphono-ethyl]phosphonic acid
Synonyms: L-690330

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Chemical information

Composition
Formula: C8H12O8P2 / Number of atoms: 30 / Formula weight: 298.124 / Formal charge: 0
Others

6giu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L69 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GIU
History
Create componentMay 16, 2018
Initial releaseOct 17, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / GtoPharmacology / 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

CACTVS 3.385CC(Oc1ccc(O)cc1)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(Oc1ccc(cc1)O)(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(Oc1ccc(O)cc1)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(Oc1ccc(cc1)O)(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C8H12O8P2/c1-8(17(10,11)12,18(13,14)15)16-7-4-2-6(9)3-5-7/h2-5,9H,1H3,(H2,10,11,12)(H2,13,14,15)

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InChIKey

InChI 1.03JKOCAAWWDVHWKB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6giu:
Human IMPase with L-690330

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