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- ChemComp-K2Y: (2,4,5-triphosphonooxyphenyl) dihydrogen phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: K2Y
NameName: (2,4,5-triphosphonooxyphenyl) dihydrogen phosphate

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Chemical information

Composition
Formula: C6H10O16P4 / Number of atoms: 36 / Formula weight: 462.029 / Formal charge: 0
Others

5a7j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K2Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A7J
History
Create componentJul 6, 2015
Initial releaseApr 13, 2016
Other modificationSep 26, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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 3.385O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1O[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1c(c(cc(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1O[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1c(c(cc(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C6H10O16P4/c7-23(8,9)19-3-1-4(20-24(10,11)12)6(22-26(16,17)18)2-5(3)21-25(13,14)15/h1-2H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)

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InChIKey

InChI 1.03OFSQKFMVBPORNX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2,4,5-triphosphonooxyphenyl) dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5a7j:
Crystal structure of INPP5B in complex with benzene 1,2,4,5- tetrakisphosphate

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