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XCU : Summary

Code

XCU

One-letter code

X

Molecule name

Cu-substituted alpha-Keggin

Systematic names

Not Assigned

Formula

Cu O39 P W11

Formal charge

0

Molecular weight

2740.736 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=[W]123O[Cu]45O[W]67(=O)O[W]89(=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(=O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W]%18(=O)(O5)(O[P](=[O]8%10)([O]%12%15%16)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O3)O%14
SMILES OpenEye OEToolkits 2.0.7 O=[W]1234O[Cu]56O[W]78(=O)(O1)O2P91=O2%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)(O2)(O8)O7
Canonical SMILES CACTVS 3.385 O=[W]123O[Cu@]45O[W]67(=O)O[W]89(=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(=O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W]%18(=O)(O5)(O[P@](=[O]8%10)([O]%12%15%16)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O3)O%14
Canonical SMILES OpenEye OEToolkits 2.0.7 O=[W]1234O[Cu]56O[W]78(=O)(O1)O2[P@]91=O2%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)(O2)(O8)O7

IUPAC InChI

InChI=1S/Cu.O4P.35O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

IUPAC InChI key

VTFKPIUMCMADIJ-UHFFFAOYSA-N
XCU

wwPDB Information

Atom count

52 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-28

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned