KCO

Co-substituted beta-Keggin

Created:	2019-06-03
Last modified:	2019-09-18

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2 entries where KCO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	2
Bond Count	73
Aromatic Bond Count	0

2D diagram of KCO

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Chemical Component Summary
Name	Co-substituted beta-Keggin
Formula	Co O₃₈ Si W₁₁
Molecular Weight	2,717.236
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21)[O]%22%23[Si]([O]8%11%13)([O]3%19%20)[O]6%15%17
SMILES	OpenEye OEToolkits	2.0.7	O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O77[Si]%12%13O11[W]%14(=O)(O2)(O9)O[W]11(=O)(O3)O[W]23(=O)(O4%12[W]4(=O)(O5)(O2)O[W]7(=O)(O8)(O%10)O[W]25(=O)(O%11)O%137[W](=O)(O%14)(O1)(O2)O[W]7(=O)(O4)(O3)O5)O6
Canonical SMILES	CACTVS	3.385	O=[W]123O[W]456(=O)O[Co@@]78O[W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21)[O]%22%23[Si@@]([O]8%11%13)([O]3%19%20)[O]6%15%17
Canonical SMILES	OpenEye OEToolkits	2.0.7	O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O77[Si@]%12%13O11[W]%14(=O)(O2)(O9)O[W]11(=O)(O3)O[W]23(=O)(O4%12[W]4(=O)(O5)(O2)O[W]7(=O)(O8)(O%10)O[W]25(=O)(O%11)O%137[W](=O)(O%14)(O1)(O2)O[W]7(=O)(O4)(O3)O5)O6
InChI	InChI	1.03	InChI=1S/Co.O4Si.34O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKey	InChI	1.03	IDVQAOCIYXNSCW-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.