![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
RJU : Summary
Code ![](/pdbe/static/images/help.png)
|
RJU
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
Mn-Mo(6)-N(2)-O(24)-C(8) cluster
|
Synonyms ![](/pdbe/static/images/help.png)
|
amine-functionalised Anderson-Evans polyoxometalate
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C8 H16 Mn Mo6 N2 O24
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
1154.79 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2 |
SMILES
|
OpenEye OEToolkits |
3.1.0.0 |
C1C2(C[O+2]34[Mn]5678[O+2]19[Mo]1%10([O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]3(O4)(O1)([O-])[O-])([O-])[O-])([O-])[O-])N)([O-])[O-])([O-])[O-])([O-])[O-])N |
Canonical SMILES
|
CACTVS |
3.385 |
NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2 |
Canonical SMILES
|
OpenEye OEToolkits |
3.1.0.0 |
C1C2(C[O+2]34[Mn]5678[O+2]19[Mo]1%10([O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]3(O4)(O1)([O-])[O-])([O-])[O-])([O-])[O-])N)([O-])[O-])([O-])[O-])([O-])[O-])N |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/2C4H8NO3.Mn.6Mo.18O/c2*5-4(1-6,2-7)3-8;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1-3,5H2;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+6;;;;;;;;;;;;;;12*-1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PCXYAXRCDFMDHK-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
57 (41 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAI
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2022-11-30
|
Last modified at ![](/pdbe/static/images/help.png)
|
2023-03-03
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|