![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
GWN : Summary
Code ![](/pdbe/static/images/help.png)
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GWN
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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Mo8 cluster
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Systematic names ![](/pdbe/static/images/help.png)
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Not Assigned
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Formula ![](/pdbe/static/images/help.png)
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H15 Mo8 O28
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Formal charge ![](/pdbe/static/images/help.png)
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7
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Molecular weight ![](/pdbe/static/images/help.png)
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1230.622 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
O[Mo]12(O)(O)O[Mo]34(O)(O)O[Mo]567(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O)[O+]8[Mo]%11%12(O)(O[Mo]%13(O)(O)([O+]1[Mo](O)(O5)([O+]23)([O+]46)[O+]%11%13)[O+]%10%12)[O+]79 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
O[Mo]12(O[Mo]34([O+]1[Mo]567([O+]2[Mo]8(O5)([O+]6[Mo]912([O+]8[Mo]5([O+]9[Mo]6(O5)([O+]1[Mo]([O+]73)(O4)(O6)(O2)O)(O)O)(O)(O)O)O)(O)O)O)(O)O)(O)O |
Canonical SMILES
|
CACTVS |
3.385 |
O[Mo]12(O)(O)O[Mo]34(O)(O)O[Mo]567(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O)[O+]8[Mo]%11%12(O)(O[Mo]%13(O)(O)([O+]1[Mo](O)(O5)([O+]23)([O+]46)[O+]%11%13)[O+]%10%12)[O+]79 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
O[Mo]12(O[Mo]34([O+]1[Mo]567([O+]2[Mo]8(O5)([O+]6[Mo]912([O+]8[Mo]5([O+]9[Mo]6(O5)([O+]1[Mo]([O+]73)(O4)(O6)(O2)O)(O)O)(O)(O)O)O)(O)O)O)(O)O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/8Mo.15H2O.13O/h;;;;;;;;15*1H2;;;;;;;;;;;;;/q3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;7*+1/p-15 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IZBWZCCEFXYSQI-UHFFFAOYSA-A |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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51 (36 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-10-24
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Last modified at ![](/pdbe/static/images/help.png)
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2018-11-09
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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GWN : Atoms of Molecule
Total Number of Atoms: 51
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O3 |
O |
O1 |
N |
N |
N |
0 |
1.646 |
0.031 |
1.834 |
2 |
O1 |
O |
O2 |
N |
N |
N |
0 |
3.075 |
-2.692 |
2.015 |
3 |
O16 |
O |
O8 |
N |
N |
N |
1 |
-0.442 |
0.969 |
0.347 |
4 |
O11 |
O |
O3 |
N |
N |
N |
1 |
0.099 |
1.027 |
-2.161 |
5 |
O12 |
O |
O4 |
N |
N |
N |
0 |
2.621 |
-0.044 |
-3.024 |
6 |
O13 |
O |
O5 |
N |
N |
N |
0 |
-4.334 |
-1.808 |
-0.697 |
7 |
O14 |
O |
O6 |
N |
N |
N |
1 |
-3.242 |
0.839 |
0.003 |
8 |
O15 |
O |
O7 |
N |
N |
N |
0 |
-4.013 |
-1.308 |
1.92 |
9 |
O17 |
O |
O9 |
N |
N |
N |
0 |
-3.534 |
1.404 |
2.753 |
10 |
O18 |
O |
O10 |
N |
N |
N |
0 |
1.198 |
3.723 |
-1.953 |
11 |
O19 |
O |
O11 |
N |
N |
N |
0 |
-1.338 |
2.895 |
-0.989 |
12 |
O2 |
O |
O12 |
N |
N |
N |
0 |
0.322 |
-2.325 |
2.444 |
13 |
O20 |
O |
O13 |
N |
N |
N |
0 |
-0.784 |
1.946 |
2.97 |
14 |
O22 |
O |
O14 |
N |
N |
N |
0 |
-1.512 |
-0.486 |
1.757 |
15 |
O24 |
O |
O15 |
N |
N |
N |
0 |
0.96 |
-3.384 |
-0.027 |
16 |
O25 |
O |
O16 |
N |
N |
N |
1 |
-1.912 |
-1.025 |
-1.446 |
17 |
O26 |
O |
O17 |
N |
N |
N |
1 |
2.315 |
1.431 |
-0.787 |
18 |
O27 |
O |
O18 |
N |
N |
N |
0 |
4.346 |
-0.517 |
2.003 |
19 |
O29 |
O |
O19 |
N |
N |
N |
0 |
-2.243 |
3.358 |
1.022 |
20 |
O33 |
O |
O20 |
N |
N |
N |
0 |
4.915 |
0.799 |
-0.32 |
21 |
O34 |
O |
O21 |
N |
N |
N |
0 |
0.914 |
3.465 |
0.908 |
22 |
O36 |
O |
O22 |
N |
N |
N |
0 |
-2.76 |
1.286 |
-2.871 |
23 |
O4 |
O |
O23 |
N |
N |
N |
1 |
2.89 |
-1.191 |
-0.413 |
24 |
O5 |
O |
O24 |
N |
N |
N |
1 |
0.231 |
-0.707 |
0.101 |
25 |
O6 |
O |
O25 |
N |
N |
N |
0 |
-1.848 |
-2.833 |
0.533 |
26 |
O7 |
O |
O26 |
N |
N |
N |
0 |
0.729 |
-1.86 |
-2.362 |
27 |
O8 |
O |
O27 |
N |
N |
N |
0 |
-1.186 |
-3.797 |
-1.951 |
28 |
O9 |
O |
O28 |
N |
N |
N |
0 |
3.483 |
2.174 |
1.691 |
29 |
MO1 |
MO |
MO1 |
N |
N |
N |
0 |
1.614 |
-1.801 |
1.006 |
30 |
MO2 |
MO |
MO2 |
N |
N |
N |
0 |
-0.5 |
-2.279 |
-0.844 |
31 |
MO3 |
MO |
MO3 |
N |
N |
N |
0 |
3.208 |
0.47 |
0.682 |
32 |
MO4 |
MO |
MO4 |
N |
N |
N |
0 |
1.442 |
-0.256 |
-1.415 |
33 |
MO5 |
MO |
MO5 |
N |
N |
N |
0 |
-2.792 |
-1.08 |
0.353 |
34 |
MO6 |
MO |
MO6 |
N |
N |
N |
0 |
0.565 |
2.318 |
-0.675 |
35 |
MO7 |
MO |
MO7 |
N |
N |
N |
0 |
-1.673 |
0.929 |
-1.24 |
36 |
MO8 |
MO |
MO8 |
N |
N |
N |
0 |
-2.003 |
1.435 |
1.467 |
37 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.855 |
-3.582 |
2.323 |
38 |
H2 |
H |
H2 |
N |
N |
N |
0 |
3.557 |
0.068 |
-2.813 |
39 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-4.811 |
-2.522 |
-0.252 |
40 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.592 |
-1.711 |
2.692 |
41 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.02 |
2.779 |
3.402 |
42 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-3.328 |
0.987 |
3.601 |
43 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.879 |
4.612 |
-1.749 |
44 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.516 |
-3.179 |
2.855 |
45 |
H9 |
H |
H9 |
N |
N |
N |
0 |
4.989 |
-1.116 |
1.598 |
46 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.162 |
3.614 |
0.867 |
47 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.645 |
1.104 |
0.236 |
48 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.825 |
3.782 |
0.97 |
49 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.524 |
0.702 |
-2.97 |
50 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-0.493 |
-4.303 |
-2.397 |
51 |
H15 |
H |
H15 |
N |
N |
N |
0 |
3.425 |
2.075 |
2.652 |
GWN : Chemical Bonds
Total Number of Bonds: 63
GWN : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
GWN |
6h74 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724116816449) |
Bound ligand
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1 |
1 |
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