ISDA: 6RUW

KK5
SO4

Structural Complex

Chemical ID: KK5

IUPAC Name: Zn-substituted alpha-Keggin

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: O39 P W11 Zn

Molecular weight: 2742.599

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	Polycyclic part contains more than 20 rings!

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[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
InChI	InChI	1.06	InChI=1S/O4P.35O.11W.Zn/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKey	InChI	1.06	BVCBSAVAGUJLPX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=[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	CACTVS	3.385	O=[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_CANONICAL	OpenEye OEToolkits	3.1.0.0	O=[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
SMILES	OpenEye OEToolkits	3.1.0.0	O=[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