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- ChemComp-ZKG: ZIRCONIUM(IV) PHOSPHOTUNGSTATE KEGGIN -

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Basic information

EntryDatabase: PDB chemical components / ID: ZKG
NameName: zirconium(iv) phosphotungstate keggin

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Chemical information

Composition
Formula: O39PW11Zr / Number of atoms: 52 / Formula weight: 2769.422 / Formal charge: 0
Others

4xyy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZKG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XYY
History
Create componentFeb 5, 2015
Other modificationFeb 12, 2015
Other modificationMar 12, 2015
Modify formulaJun 30, 2015
Initial releaseJul 29, 2015
Modify value orderJul 30, 2015
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

CACTVS 3.385O=[W]123O[Zr]45O[W]67(=O)(O[PH]89[O]%10%11[W]%12%13(=O)(O4)O[W]%14%15(=O)(O5)O[W]%16%17(=O)(O6)O[W]%18%19(=O)(O7)O[W]%20%21(=O)(O1)O[W]%10(=O)(O2)(O%12)O[W]%11%22(=O)(O%13)O[W](=O)(O%14)(O%16)(O[W](=O)(O%20)(O%18)(O%22)[O]8%19%21)[O]9%15%17)O3
OpenEye OEToolkits 1.9.2O=[W]1234O[Zr]56O[W]78(=O)(O1)O2P91O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O8)(O7)O2

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SMILES CANONICAL

CACTVS 3.385O=[W]123O[Zr]45O[W]67(=O)(O[PH]89[O]%10%11[W]%12%13(=O)(O4)O[W]%14%15(=O)(O5)O[W]%16%17(=O)(O6)O[W]%18%19(=O)(O7)O[W]%20%21(=O)(O1)O[W]%10(=O)(O2)(O%12)O[W]%11%22(=O)(O%13)O[W](=O)(O%14)(O%16)(O[W](=O)(O%20)(O%18)(O%22)[O]8%19%21)[O]9%15%17)O3
OpenEye OEToolkits 1.9.2O=[W]1234O[Zr]56O[W]78(=O)(O1)O2P91O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O8)(O7)O2

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InChI

InChI 1.03InChI=1S/HO4P.35O.11W.Zr/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

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InChIKey

InChI 1.03NBVITJPYFSGCOJ-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-4xyy:
Hen Egg-White Lysozyme (HEWL) complexed with Zr(IV)-substituted Keggin-type polyoxometalate

PDB-6gnl:
Zr(IV)-substituted Keggin directly binding to the side chain of Hen Egg-White Lysozyme (HEWL)

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