Chemical Components in the PDB

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RJU : Summary

Code

RJU

One-letter code

X

Molecule name

Mn-Mo(6)-N(2)-O(24)-C(8) cluster

Synonyms

amine-functionalised Anderson-Evans polyoxometalate

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1,1,3,3,15,15,17,17,19,19,21,21-dodecakis(oxidanylidene)-2,4$l^{4},8$l^{4},10$l^{4},14$l^{4},16,18,20,22,23$l^{4},25$l^{4},27-dodecaoxa-9$l^{6}-mangana-1$l^{8},3$l^{8},15$l^{8},17$l^{8},19$l^{8},21$l^{8}-hexamolybdahexadecacyclo[10.10.2.2^{6,15}.1^{3,15}.0^{1,4}.0^{3,14}.0^{4,9}.0^{8,19}.0^{8,21}.0^{9,14}.0^{9,23}.0^{10,17}.0^{10,19}.0^{21,23}.0^{9,25}.0^{17,25}]heptacosane-6,12-diamine

Formula

C8 H16 Mn Mo6 N2 O24

Formal charge

0

Molecular weight

1154.79 Da

SMILES

TypeProgramVersionDescriptor
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

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

PCXYAXRCDFMDHK-UHFFFAOYSA-N
RJU

wwPDB Information

Atom count

57 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAI

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-30

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned



RJU : Atoms of Molecule

Total Number of Atoms: 57
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.001 -0.01 -3.027
2 C2 C C2 N N N 0 -1.096 0.92 -2.52
3 C6 C C6 N N N 0 -1.349 -0.478 2.52
4 C3 C C3 N N N 0 1.351 0.476 -2.52
5 C4 C C4 N N N 0 -0.257 -1.421 -2.514
6 C5 C C5 N N N 0 0.002 0.01 3.027
7 C7 C C7 N N N 0 0.259 1.421 2.513
8 C8 C C8 N N N 0 1.098 -0.92 2.521
9 N1 N N1 N N N 0 -0.002 -0.014 -4.496
10 N2 N N2 N N N 0 0.003 0.015 4.496
11 O1 O O1 N N N 2 0.261 1.428 1.077
12 O10 O O2 N N N 0 3.077 1.105 1.145
13 O11 O O3 N N N -1 -2.183 3.619 -1.194
14 O12 O O4 N N N -1 -3.93 1.56 -1.184
15 O13 O O5 N N N -1 2.047 3.705 1.17
16 O17 O O9 N N N -1 -3.319 -2.618 1.192
17 O14 O O6 N N N -1 -0.611 4.188 1.171
18 O15 O O7 N N N 2 1.106 -0.934 1.084
19 O16 O O8 N N N 2 -0.259 -1.429 -1.077
20 O18 O O10 N N N 0 -0.587 -3.211 1.161
21 O19 O O11 N N N -1 4.228 0.073 -1.188
22 O2 O O12 N N N 2 -1.363 -0.486 1.084
23 O20 O O13 N N N 0 2.49 -2.119 -1.144
24 O21 O O14 N N N -1 0.611 -4.189 -1.17
25 O22 O O15 N N N -1 -2.049 -3.704 -1.174
26 O23 O O16 N N N -1 3.931 -1.558 1.188
27 O24 O O17 N N N -1 2.18 -3.62 1.197
28 O3 O O18 N N N 2 -1.105 0.933 -1.084
29 O4 O O19 N N N 2 1.364 0.484 -1.084
30 O5 O O20 N N N -1 -4.227 -0.074 1.188
31 O6 O O21 N N N 0 -2.489 2.117 1.148
32 O7 O O22 N N N -1 3.317 2.619 -1.196
33 O8 O O23 N N N 0 0.584 3.21 -1.162
34 O9 O O24 N N N 0 -3.077 -1.102 -1.147
35 MN1 MN MN1 N N N 0 0.001 0.0 0.0
36 MO1 MO MO1 N N N 0 -2.724 0.496 0.001
37 MO2 MO MO2 N N N 0 1.792 2.112 -0.009
38 MO3 MO MO3 N N N 0 -0.933 2.608 -0.008
39 MO4 MO MO4 N N N 0 -1.793 -2.112 0.006
40 MO5 MO MO5 N N N 0 2.725 -0.496 0.0
41 MO6 MO MO6 N N N 0 0.932 -2.608 0.009
42 H1 H H1 N N N 0 -0.915 1.93 -2.89
43 H2 H H2 N N N 0 -2.064 0.572 -2.884
44 H3 H H3 N N N 0 2.135 -0.19 -2.885
45 H4 H H4 N N N 0 1.536 1.485 -2.89
46 H5 H H5 N N N 0 -1.223 -1.771 -2.88
47 H6 H H6 N N N 0 0.528 -2.086 -2.878
48 H7 H H7 N N N 0 -1.53 -1.489 2.889
49 H8 H H8 N N N 0 -2.134 0.184 2.886
50 H9 H H9 N N N 0 -0.524 2.087 2.878
51 H10 H H10 N N N 0 1.226 1.769 2.878
52 H11 H H11 N N N 0 2.066 -0.572 2.885
53 H12 H H12 N N N 0 0.917 -1.93 2.892
54 H13 H H13 N N N 0 0.716 -0.624 -4.857
55 H14 H H14 N N N 0 -0.909 -0.271 -4.856
56 H16 H H16 N N N 0 0.889 0.335 4.856
57 H17 H H17 N N N 0 -0.757 0.573 4.856



RJU : Chemical Bonds

Total Number of Bonds: 72
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.52 N N
2 C1 C3 C C sing 1.52 N N
3 C1 C4 C C sing 1.52 N N
4 C1 N1 C N sing 1.47 N N
5 C2 O3 C O sing 1.44 N N
6 C3 O4 C O sing 1.44 N N
7 C4 O16 C O sing 1.44 N N
8 C5 C6 C C sing 1.52 N N
9 C5 C7 C C sing 1.52 N N
10 C5 C8 C C sing 1.52 N N
11 C5 N2 C N sing 1.47 N N
12 C6 O2 C O sing 1.44 N N
13 C7 O1 C O sing 1.44 N N
14 C8 O15 C O sing 1.44 N N
15 O1 MN1 O MN sing 1.81 N N
16 O1 MO2 O MO sing 2.0 N N
17 O1 MO3 O MO sing 2.0 N N
18 O10 MO2 O MO sing 2.0 N N
19 O10 MO5 O MO sing 2.0 N N
20 O11 MO3 O MO sing 2.0 N N
21 O12 MO1 O MO sing 2.0 N N
22 O13 MO2 O MO sing 2.0 N N
23 O14 MO3 O MO sing 2.0 N N
24 O15 MN1 O MN sing 1.81 N N
25 O15 MO6 O MO sing 2.0 N N
26 O16 MN1 O MN sing 1.81 N N
27 O16 MO4 O MO sing 2.0 N N
28 O16 MO6 O MO sing 2.0 N N
29 O17 MO4 O MO sing 2.0 N N
30 O18 MO4 O MO sing 2.0 N N
31 O18 MO6 O MO sing 2.0 N N
32 O19 MO5 O MO sing 2.0 N N
33 O2 MN1 O MN sing 1.81 N N
34 O2 MO1 O MO sing 2.0 N N
35 O2 MO4 O MO sing 2.0 N N
36 O20 MO5 O MO sing 2.0 N N
37 O20 MO6 O MO sing 2.0 N N
38 O21 MO6 O MO sing 2.0 N N
39 O22 MO4 O MO sing 2.0 N N
40 O23 MO5 O MO sing 2.0 N N
41 O24 MO6 O MO sing 2.0 N N
42 O3 MN1 O MN sing 1.81 N N
43 O3 MO1 O MO sing 2.0 N N
44 O3 MO3 O MO sing 2.0 N N
45 O4 MN1 O MN sing 1.81 N N
46 O4 MO2 O MO sing 2.0 N N
47 O4 MO5 O MO sing 2.0 N N
48 O5 MO1 O MO sing 2.0 N N
49 O6 MO1 O MO sing 2.0 N N
50 O6 MO3 O MO sing 2.0 N N
51 O7 MO2 O MO sing 2.0 N N
52 O8 MO2 O MO sing 2.0 N N
53 O8 MO3 O MO sing 2.0 N N
54 O9 MO1 O MO sing 2.0 N N
55 O9 MO4 O MO sing 2.0 N N
56 C2 H1 C H sing 1.09 N N
57 C2 H2 C H sing 1.09 N N
58 C3 H3 C H sing 1.09 N N
59 C3 H4 C H sing 1.09 N N
60 C4 H5 C H sing 1.09 N N
61 C4 H6 C H sing 1.09 N N
62 C6 H7 C H sing 1.09 N N
63 C6 H8 C H sing 1.09 N N
64 C7 H9 C H sing 1.09 N N
65 C7 H10 C H sing 1.09 N N
66 C8 H11 C H sing 1.09 N N
67 C8 H12 C H sing 1.09 N N
68 N1 H13 N H sing 1.01 N N
69 N1 H14 N H sing 1.01 N N
70 N2 H16 N H sing 1.01 N N
71 N2 H17 N H sing 1.01 N N
72 O15 MO5 O MO sing 2.0 N N



RJU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RJU 8bqq Open in New Window Bound ligand 1 1