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CWO : Summary

Code

CWO

One-letter code

X

Molecule name

Co(II)-substituted Wells-Dawson

Systematic names

Not Assigned

Formula

Co H2 O61 P2 W17

Formal charge

0

Molecular weight

4224.14 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Co]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6
SMILES OpenEye OEToolkits 2.0.6 [O][W]1234O[Co]56O[W]78(O1)(O2P91O2[W]%10%11(O5)(O[W]5%12(O6)(O9[W]6(O7)(O5)(O[W]57(O8)(O1[W]1(O3)(O5)(O[W]2(O4)(O%10)(O[W]234(O[W]58(O%11)(O2P29O%10[W]%11(O%12)(O5)(O[W]%105(O6)(O[W]6%10(O7)(O2[W](O1)(O3)(O6)(O[W]12(O4)(O93[W](O8)(O%11)(O1)(O[W]3(O5)(O%10)(O2)[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O]
Canonical SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Co@@]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6
Canonical SMILES OpenEye OEToolkits 2.0.6 [O][W]1234O[Co]56O[W]78(O1)(O2P91O2[W]%10%11(O5)(O[W]5%12(O6)(O9[W]6(O7)(O5)(O[W]57(O8)(O1[W]1(O3)(O5)(O[W]2(O4)(O%10)(O[W]234(O[W]58(O%11)(O2P29O%10[W]%11(O%12)(O5)(O[W]%105(O6)(O[W]6%10(O7)(O2[W](O1)(O3)(O6)(O[W]12(O4)(O93[W](O8)(O%11)(O1)(O[W]3(O5)(O%10)(O2)[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O]

IUPAC InChI

InChI=1S/Co.2HO4P.17H2O.36O.17W/c;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;2*5H;17*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;17*+1/p-17

IUPAC InChI key

MRXRADKQNKKZNK-UHFFFAOYSA-A
CWO

wwPDB Information

Atom count

83 (81 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-19

Last modified at

2019-10-25

Status

Released

Obsoleted

Not Assigned