Chemical Components in the PDB

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GX2 : Summary

Code

GX2

One-letter code

X

Molecule name

Mo14O47 cluster

Systematic names

Not Assigned

Formula

H17 Mo14 O47

Formal charge

0

Molecular weight

2112.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[Mo]12O[Mo]345O[Mo]6(O)(O)(O3)O[Mo]78(O1)O[Mo]9(O)(O)(O7)O[Mo]%10%11(O2)O[Mo](O)(O)(O4)(O%10)O[Mo]%12%13%14(O)O[Mo]%15(O)O[Mo]%16(O)(O6)(O[Mo](O)(O)(O5)(O%12)O%13)O[Mo](O)(O)(O8)(O%16)O[Mo]%17(O)(O%15)(O9)O[Mo](O)(O)(O%11)(O%14)O%17
SMILES OpenEye OEToolkits 2.0.7 O[Mo]12O[Mo]345O[Mo]6(O3)(O[Mo]78(O1)O[Mo]9(O7)(O[Mo]13(O2)O[Mo](O1)(O4)(O[Mo]124(O[Mo]7(O[Mo]%10(O6)(O[Mo](O8)(O%10)(O[Mo]6(O7)(O9)(O[Mo](O3)(O6)(O1)(O)O)O)(O)O)(O[Mo](O5)(O2)(O4)(O)O)O)O)O)(O)O)(O)O)(O)O
Canonical SMILES CACTVS 3.385 O[Mo]12O[Mo]345O[Mo]6(O)(O)(O3)O[Mo]78(O1)O[Mo]9(O)(O)(O7)O[Mo]%10%11(O2)O[Mo](O)(O)(O4)(O%10)O[Mo]%12%13%14(O)O[Mo]%15(O)O[Mo]%16(O)(O6)(O[Mo](O)(O)(O5)(O%12)O%13)O[Mo](O)(O)(O8)(O%16)O[Mo]%17(O)(O%15)(O9)O[Mo](O)(O)(O%11)(O%14)O%17
Canonical SMILES OpenEye OEToolkits 2.0.7 O[Mo]12O[Mo]345O[Mo]6(O3)(O[Mo]78(O1)O[Mo]9(O7)(O[Mo]13(O2)O[Mo](O1)(O4)(O[Mo]124(O[Mo]7(O[Mo]%10(O6)(O[Mo](O8)(O%10)(O[Mo]6(O7)(O9)(O[Mo](O3)(O6)(O1)(O)O)O)(O)O)(O[Mo](O5)(O2)(O4)(O)O)O)O)O)(O)O)(O)O)(O)O

IUPAC InChI

InChI=1S/14Mo.17H2O.30O/h;;;;;;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;5*+1;6*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-17

IUPAC InChI key

CTEDOAJRLHQTLF-UHFFFAOYSA-A
GX2

wwPDB Information

Atom count

78 (61 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-26

Last modified at

2018-11-09

Status

Released

Obsoleted

Not Assigned



GX2 : Atoms of Molecule

Total Number of Atoms: 78
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O31 O O1 N N N 0 63.266 35.022 12.207
2 O32 O O2 N N N 0 62.09 34.72 14.633
3 O33 O O3 N N N 0 61.066 36.635 12.56
4 O34 O O4 N N N 0 61.647 34.615 11.107
5 O35 O O5 N N N 0 62.16 32.967 12.528
6 O36 O O6 N N N 0 59.662 35.122 12.776
7 O41 O O7 N N N 0 59.831 32.193 10.863
8 O42 O O8 N N N 0 59.93 30.134 12.547
9 O43 O O9 N N N 0 61.386 31.7 13.725
10 O51 O O10 N N N 0 60.479 34.368 17.755
11 O52 O O11 N N N 0 62.696 35.657 17.046
12 O53 O O12 N N N 0 62.306 33.177 16.008
13 O54 O O13 N N N 0 60.017 33.262 15.281
14 O61 O O14 N N N 0 62.074 30.247 15.758
15 O62 O O15 N N N 0 60.76 31.65 17.284
16 O63 O O16 N N N 0 59.766 30.659 15.385
17 O71 O O17 N N N 0 58.55 33.804 8.724
18 O81 O O18 N N N 0 58.616 33.784 19.607
19 MO1 MO MO1 N N N 0 61.638 34.866 12.944
20 MO2 MO MO2 N N N 0 60.825 31.66 12.237
21 MO3 MO MO3 N N N 0 61.292 34.717 16.175
22 MO4 MO MO4 N N N 0 61.041 31.764 15.449
23 MO5 MO MO5 N N N 0 58.55 33.804 10.824
24 MO6 MO MO6 N N N 0 58.55 33.804 17.508
25 O37 O O19 N N N 0 57.247 29.111 12.207
26 O38 O O20 N N N 0 57.573 30.28 14.633
27 O3A O O21 N N N 0 57.704 30.716 11.107
28 O3B O O22 N N N 0 56.02 31.096 12.528
29 O3C O O23 N N N 0 59.136 32.182 12.776
30 O44 O O24 N N N 0 56.515 33.5 10.863
31 O45 O O25 N N N 0 54.682 34.444 12.547
32 O46 O O26 N N N 0 55.31 32.4 13.725
33 O55 O O27 N N N 0 58.074 31.851 17.755
34 O56 O O28 N N N 0 58.082 29.287 17.046
35 O57 O O29 N N N 0 56.129 30.864 16.008
36 O58 O O30 N N N 0 57.347 32.804 15.281
37 O64 O O31 N N N 0 53.708 32.53 15.758
38 O65 O O32 N N N 0 55.58 32.967 17.284
39 O66 O O33 N N N 0 55.218 34.323 15.385
40 MO7 MO MO7 N N N 0 57.926 30.598 12.944
41 MO8 MO MO8 N N N 0 55.556 32.905 12.237
42 MO9 MO MO9 N N N 0 57.97 30.972 16.175
43 MOA MO MO10 N N N 0 55.538 32.666 15.449
44 O3D O O34 N N N 0 55.137 37.279 12.207
45 O3E O O35 N N N 0 55.987 36.412 14.633
46 O3G O O36 N N N 0 56.299 36.08 11.107
47 O3H O O37 N N N 0 57.47 37.349 12.528
48 O3I O O38 N N N 0 56.852 34.107 12.776
49 O47 O O39 N N N 0 59.304 35.718 10.863
50 O49 O O40 N N N 0 58.954 37.312 13.725
51 O59 O O41 N N N 0 57.097 35.193 17.755
52 O5A O O42 N N N 0 54.872 36.468 17.046
53 O5B O O43 N N N 0 57.215 37.37 16.008
54 O5C O O44 N N N 0 58.286 35.346 15.281
55 O67 O O45 N N N 0 59.868 38.634 15.758
56 O68 O O46 N N N 0 59.31 36.794 17.284
57 O69 O O48 N N N 0 60.666 36.43 15.385
58 MOD MO MO11 N N N 0 56.086 35.947 12.944
59 MOE MO MO12 N N N 0 59.269 36.846 12.237
60 MOF MO MO13 N N N 0 56.388 35.722 16.175
61 MOG MO MO14 N N N 0 59.071 36.981 15.449
62 H1 H H1 N N N 0 63.903 35.216 12.884
63 H2 H H2 N N N 0 60.764 34.434 10.807
64 H3 H H3 N N N 0 62.474 35.783 17.961
65 H4 H H4 N N N 0 62.062 30.039 16.685
66 H5 H H5 N N N 0 60.33 32.44 17.589
67 H6 H H6 N N N 0 59.436 33.936 8.407
68 H7 H H7 N N N 0 59.274 33.163 19.898
69 H8 H H8 N N N 0 57.096 28.462 12.884
70 H9 H H9 N N N 0 57.989 31.571 10.807
71 H10 H H10 N N N 0 58.302 29.417 17.961
72 H11 H H11 N N N 0 53.534 32.644 16.685
73 H12 H H12 N N N 0 56.479 32.938 17.59
74 H13 H H13 N N N 0 54.651 37.734 12.884
75 H14 H H14 N N N 0 56.897 35.405 10.807
76 H15 H H15 N N N 0 54.874 36.212 17.961
77 H16 H H16 N N N 0 60.054 38.728 16.685
78 H17 H H17 N N N 0 58.84 36.027 17.588



GX2 : Chemical Bonds

Total Number of Bonds: 94
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O71 MO5 O MO sing 2.1 N N
2 MO5 O44 MO O sing 2.06 N N
3 MO5 O41 MO O sing 2.06 N N
4 MO5 O47 MO O sing 2.06 N N
5 O44 MO8 O MO sing 1.78 N N
6 O41 MO2 O MO sing 1.78 N N
7 O47 MOE O MO sing 1.78 N N
8 O3A MO7 O MO sing 1.85 N N
9 O34 MO1 O MO sing 1.85 N N
10 O3G MOD O MO sing 1.85 N N
11 O31 MO1 O MO sing 1.79 N N
12 O37 MO7 O MO sing 1.79 N N
13 O3D MOD O MO sing 1.79 N N
14 MOE O3H MO O sing 1.89 N N
15 MOE O33 MO O sing 1.84 N N
16 MOE O36 MO O sing 1.85 N N
17 MOE O49 MO O sing 1.59 N N
18 MO8 O3B MO O sing 1.89 N N
19 MO8 O45 MO O sing 1.8 N N
20 MO8 O3I MO O sing 1.85 N N
21 MO8 O46 MO O sing 1.59 N N
22 MO2 O35 MO O sing 1.89 N N
23 MO2 O42 MO O sing 1.8 N N
24 MO2 O3C MO O sing 1.85 N N
25 MO2 O43 MO O sing 1.59 N N
26 O3B MO7 O MO sing 2.01 N N
27 O35 MO1 O MO sing 2.01 N N
28 O3H MOD O MO sing 2.01 N N
29 O45 MOD O MO sing 2.09 N N
30 O42 MO7 O MO sing 2.09 N N
31 O33 MO1 O MO sing 1.9 N N
32 O36 MO1 O MO sing 2.0 N N
33 O3I MOD O MO sing 2.0 N N
34 O3C MO7 O MO sing 2.0 N N
35 MO1 O32 MO O sing 1.75 N N
36 MO7 O38 MO O sing 1.75 N N
37 MOD O3E MO O sing 1.75 N N
38 O43 MO4 O MO sing 1.76 N N
39 O46 MOA O MO sing 1.76 N N
40 O49 MOG O MO sing 1.76 N N
41 O3E MOF O MO sing 1.74 N N
42 O32 MO3 O MO sing 1.74 N N
43 O38 MO9 O MO sing 1.74 N N
44 O5C MOG O MO sing 1.82 N N
45 O5C MOF O MO sing 2.13 N N
46 O54 MO4 O MO sing 1.82 N N
47 O54 MO3 O MO sing 2.13 N N
48 O58 MOA O MO sing 1.82 N N
49 O58 MO9 O MO sing 2.13 N N
50 O66 MOA O MO sing 1.69 N N
51 O66 MOF O MO sing 1.99 N N
52 O63 MO4 O MO sing 1.69 N N
53 O63 MO9 O MO sing 1.99 N N
54 O69 MOG O MO sing 1.69 N N
55 O69 MO3 O MO sing 1.99 N N
56 MOG O67 MO O sing 1.86 N N
57 MOG O5B MO O sing 1.98 N N
58 MOG O68 MO O sing 1.86 N N
59 MO4 O61 MO O sing 1.86 N N
60 MO4 O53 MO O sing 1.98 N N
61 MO4 O62 MO O sing 1.86 N N
62 MOA O64 MO O sing 1.86 N N
63 MOA O57 MO O sing 1.98 N N
64 MOA O65 MO O sing 1.86 N N
65 O57 MO9 O MO sing 1.85 N N
66 O53 MO3 O MO sing 1.85 N N
67 O5B MOF O MO sing 1.85 N N
68 MO3 O52 MO O sing 1.9 N N
69 MO3 O51 MO O sing 1.81 N N
70 MO9 O56 MO O sing 1.9 N N
71 MO9 O55 MO O sing 1.81 N N
72 MOF O5A MO O sing 1.9 N N
73 MOF O59 MO O sing 1.81 N N
74 MO6 O59 MO O sing 2.03 N N
75 MO6 O51 MO O sing 2.02 N N
76 MO6 O55 MO O sing 2.03 N N
77 MO6 O81 MO O sing 2.1 N N
78 O31 H1 O H sing 0.95 N N
79 O34 H2 O H sing 0.95 N N
80 O52 H3 O H sing 0.95 N N
81 O61 H4 O H sing 0.95 N N
82 O62 H5 O H sing 0.95 N N
83 O71 H6 O H sing 0.95 N N
84 O81 H7 O H sing 0.95 N N
85 O37 H8 O H sing 0.95 N N
86 O3A H9 O H sing 0.95 N N
87 O56 H10 O H sing 0.95 N N
88 O64 H11 O H sing 0.95 N N
89 O65 H12 O H sing 0.95 N N
90 O3D H13 O H sing 0.95 N N
91 O3G H14 O H sing 0.95 N N
92 O5A H15 O H sing 0.95 N N
93 O67 H16 O H sing 0.95 N N
94 O68 H17 O H sing 0.95 N N



GX2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GX2 6h8h Open in New Window Bound ligand 1 1