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KK5

Summary
Name:Zn-substituted alpha-Keggin
Formula:O39 P W11 Zn
Formal charge:null
Formula weight:2742.599 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs14.52Polycyclic part contains more than 20 rings!

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=[W]1234O[W]5=6=7(=O)O[W]89%10(=O)O[W]%11%12%13(=O)O[W]%14%15(=O)(O[W]%16%17%18(=O)O[W]%19%20(=O)(O[W]%21(=O)(O[Zn]%22%23(O[W]%24(=O)(O[W](=O)(O5)(O%22)(O9)O%23%24P(O%18%21%20)(=O4=7[W](=O)(O1)(O%14)(O%16)O=6)O%13%10%15)(O2)O%19)O%12)(O%17)O%11)O3)O8
InChIInChI1.06InChI=1S/O4P.35O.11W.Zn/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyInChI1.06BVCBSAVAGUJLPX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=[W]123O[W]456(=O)O[W]789(=O)O[Zn]%10%11%12O[W]%13%14%15(=O)O[W]%16%17(=O)(O%10)O[W]%18%19%20(=O)O[W]%21(=O)(O%11)(O7)O[W](=O)(O1)(O4)(O%18)[O]%19%21[P-]%22([O]%12%13%16)[O]2%23[W](=O)(O3)(O%14)(O[W](=O)(O%15)(O8)(O5)[O]69%22)O[W+]%23(=O)(=O)(O%17)O%20
SMILESCACTVS3.385O=[W]123O[W]456(=O)O[W]789(=O)O[Zn]%10%11%12O[W]%13%14%15(=O)O[W]%16%17(=O)(O%10)O[W]%18%19%20(=O)O[W]%21(=O)(O%11)(O7)O[W](=O)(O1)(O4)(O%18)[O]%19%21[P-]%22([O]%12%13%16)[O]2%23[W](=O)(O3)(O%14)(O[W](=O)(O%15)(O8)(O5)[O]69%22)O[W+]%23(=O)(=O)(O%17)O%20
SMILES_CANONICALOpenEye OEToolkits3.1.0.0O=[W]1234O[Zn]567O18[P@@]91=O%10%11=[W]%12%13(=O[W]%10%10%14(=O)O[W]%11%11(=O)(O%12)O[W]8(=O)(O5)(O2)O[W]25(=O)(O%11)O98[W]9(=O)(O6)(O2)O[W]26(=O)(O7)O11[W](=O)(O3)(O2)(O%13)O[W]1(=O)(O6)(O%10)O[W]8(=O)(O9)(O%14)O5)(=O)O4
SMILESOpenEye OEToolkits3.1.0.0O=[W]1234O[Zn]567O18P91=O%10%11=[W]%12%13(=O[W]%10%10%14(=O)O[W]%11%11(=O)(O%12)O[W]8(=O)(O5)(O2)O[W]25(=O)(O%11)O98[W]9(=O)(O6)(O2)O[W]26(=O)(O7)O11[W](=O)(O3)(O2)(O%13)O[W]1(=O)(O6)(O%10)O[W]8(=O)(O9)(O%14)O5)(=O)O4

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PDB entries from 2026-09-09

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