ZKG

ZIRCONIUM(IV) PHOSPHOTUNGSTATE KEGGIN

Created:	2015-02-05
Last modified:	2015-07-30

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2 entries where ZKG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	74
Aromatic Bond Count	0

2D diagram of ZKG

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Chemical Component Summary
Name	ZIRCONIUM(IV) PHOSPHOTUNGSTATE KEGGIN
Formula	O₃₉ P W₁₁ Zr
Molecular Weight	2,769.422
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=[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
SMILES	OpenEye OEToolkits	1.9.2	O=[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
Canonical SMILES	CACTVS	3.385	O=[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
Canonical SMILES	OpenEye OEToolkits	1.9.2	O=[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
InChI	InChI	1.03	InChI=1S/HO4P.35O.11W.Zr/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKey	InChI	1.03	NBVITJPYFSGCOJ-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.