Chemical Components in the PDB

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GWN : Summary

Code

GWN

One-letter code

X

Molecule name

Mo8 cluster

Systematic names

Not Assigned

Formula

H15 Mo8 O28

Formal charge

7

Molecular weight

1230.622 Da

SMILES

TypeProgramVersionDescriptor
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
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 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

IUPAC InChI

InChI=1S/8Mo.15H2O.13O/h;;;;;;;;15*1H2;;;;;;;;;;;;;/q3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;7*+1/p-15

IUPAC InChI key

IZBWZCCEFXYSQI-UHFFFAOYSA-A
GWN

wwPDB Information

Atom count

51 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-24

Last modified at

2018-11-09

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 MO1 O MO sing 2.01 N N
2 O3 MO3 O MO sing 1.99 N N
3 O1 MO1 O MO sing 1.99 N N
4 O11 MO4 O MO sing 2.0 N N
5 O11 MO6 O MO sing 2.02 N N
6 O11 MO7 O MO sing 2.0 N N
7 O12 MO4 O MO sing 2.01 N N
8 O13 MO5 O MO sing 2.0 N N
9 O14 MO5 O MO sing 2.0 N N
10 O14 MO7 O MO sing 2.0 N N
11 O14 MO8 O MO sing 2.01 N N
12 O15 MO5 O MO sing 2.0 N N
13 O16 MO6 O MO sing 1.97 N N
14 O16 MO7 O MO sing 2.01 N N
15 O16 MO8 O MO sing 1.98 N N
16 O17 MO8 O MO sing 2.0 N N
17 O18 MO6 O MO sing 2.0 N N
18 O19 MO6 O MO sing 2.01 N N
19 O19 MO7 O MO sing 2.01 N N
20 O2 MO1 O MO sing 2.0 N N
21 O20 MO8 O MO sing 2.0 N N
22 O22 MO5 O MO sing 1.99 N N
23 O22 MO8 O MO sing 2.0 N N
24 O24 MO1 O MO sing 2.0 N N
25 O24 MO2 O MO sing 2.01 N N
26 O25 MO2 O MO sing 1.98 N N
27 O25 MO5 O MO sing 2.0 N N
28 O25 MO7 O MO sing 1.98 N N
29 O26 MO3 O MO sing 1.97 N N
30 O26 MO4 O MO sing 2.0 N N
31 O26 MO6 O MO sing 1.97 N N
32 O27 MO3 O MO sing 2.0 N N
33 O29 MO8 O MO sing 1.99 N N
34 O33 MO3 O MO sing 2.01 N N
35 O34 MO6 O MO sing 1.99 N N
36 O36 MO7 O MO sing 1.99 N N
37 O4 MO1 O MO sing 2.0 N N
38 O4 MO3 O MO sing 2.01 N N
39 O4 MO4 O MO sing 1.99 N N
40 O5 MO1 O MO sing 1.98 N N
41 O5 MO2 O MO sing 1.97 N N
42 O5 MO4 O MO sing 1.99 N N
43 O6 MO2 O MO sing 2.01 N N
44 O6 MO5 O MO sing 2.0 N N
45 O7 MO2 O MO sing 2.0 N N
46 O7 MO4 O MO sing 1.99 N N
47 O8 MO2 O MO sing 2.0 N N
48 O9 MO3 O MO sing 2.0 N N
49 O1 H1 O H sing 0.97 N N
50 O12 H2 O H sing 0.97 N N
51 O13 H3 O H sing 0.97 N N
52 O15 H4 O H sing 0.97 N N
53 O17 H5 O H sing 0.97 N N
54 O18 H6 O H sing 0.97 N N
55 O2 H7 O H sing 0.97 N N
56 O20 H8 O H sing 0.97 N N
57 O27 H9 O H sing 0.97 N N
58 O29 H10 O H sing 0.97 N N
59 O33 H11 O H sing 0.97 N N
60 O34 H12 O H sing 0.97 N N
61 O36 H13 O H sing 0.97 N N
62 O8 H14 O H sing 0.97 N N
63 O9 H15 O H sing 0.97 N N



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 Bound ligand 1 1