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- ChemComp-RD1: {[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid) -

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Basic information

EntryDatabase: PDB chemical components / ID: RD1
NameName: {[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid)

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Chemical information

Composition
Formula: C11H13O10P3 / Number of atoms: 37 / Formula weight: 398.136 / Formal charge: 0
Others

5tle

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RD1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TLE
History
Create componentOct 13, 2016
Initial releaseOct 25, 2017
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 12.01c1cc(cc2c1cc(cc2)C(P(O)(=O)O)P(O)(=O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)Oc1ccc2cc(ccc2c1)C([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc2c1cc(cc2)OP(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)Oc1ccc2cc(ccc2c1)C([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc2c1cc(cc2)OP(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C11H13O10P3/c12-22(13,14)11(23(15,16)17)9-2-1-8-6-10(21-24(18,19)20)4-3-7(8)5-9/h1-6,11H,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)

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InChIKey

InChI 1.03FARIWUCMYLLPRF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid)
OpenEye OEToolkits 2.0.6[phosphono-(6-phosphonooxynaphthalen-2-yl)methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-5tle:
Fructose-1,6-bisphosphate aldolase from rabbit muscle in complex with the inhibitor 2-phosphate-naphthalene 6-bisphosphonate

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