data_8M0
#

_chem_comp.id                                   8M0
_chem_comp.name                                 "bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Mo8 O28"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Octamolybdate [Mo(VI)8O28]8-"
_chem_comp.pdbx_formal_charge                   -8
_chem_comp.pdbx_initial_date                    2012-06-28
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       1215.503
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8M0
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       4F6T
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
8M0  O1   O1   O    0  1  N  N  N  48.772  25.440  26.890  48.772  25.440  26.890  O1   8M0   1  
8M0  MO1  MO1  MO   0  0  N  N  N  49.079  25.505  25.057  49.079  25.505  25.057  MO1  8M0   2  
8M0  O2   O2   O   -1  1  N  N  N  48.683  27.229  24.582  48.683  27.229  24.582  O2   8M0   3  
8M0  MO2  MO2  MO   0  0  N  N  N  47.042  24.400  22.703  47.042  24.400  22.703  MO2  8M0   4  
8M0  O3   O3   O    0  1  N  N  N  51.007  25.565  24.907  51.007  25.565  24.907  O3   8M0   5  
8M0  MO3  MO3  MO   0  0  N  N  N  51.868  23.868  25.582  51.868  23.868  25.582  MO3  8M0   6  
8M0  O4   O4   O    0  1  N  N  N  49.931  23.368  24.998  49.931  23.368  24.998  O4   8M0   7  
8M0  MO4  MO4  MO   0  0  N  N  N  49.958  22.598  23.277  49.958  22.598  23.277  MO4  8M0   8  
8M0  O5   O5   O    0  1  N  N  N  49.232  24.814  23.091  49.232  24.814  23.091  O5   8M0   9  
8M0  MO5  MO5  MO   0  0  N  N  N  47.736  23.810  18.817  47.736  23.810  18.817  MO5  8M0  10  
8M0  O6   O6   O   -1  1  N  N  N  46.379  25.974  22.415  46.379  25.974  22.415  O6   8M0  11  
8M0  MO6  MO6  MO   0  0  N  N  N  52.641  23.540  21.705  52.641  23.540  21.705  MO6  8M0  12  
8M0  O7   O7   O    0  1  N  N  N  48.067  22.513  23.005  48.067  22.513  23.005  O7   8M0  13  
8M0  MO7  MO7  MO   0  0  N  N  N  50.688  22.460  19.268  50.688  22.460  19.268  MO7  8M0  14  
8M0  O8   O8   O    0  1  N  N  N  45.653  23.367  22.541  45.653  23.367  22.541  O8   8M0  15  
8M0  MO8  MO8  MO   0  0  N  N  N  49.740  25.235  21.109  49.740  25.235  21.109  MO8  8M0  16  
8M0  O9   O9   O    0  1  N  N  N  53.533  24.776  25.415  53.533  24.776  25.415  O9   8M0  17  
8M0  O10  O10  O    0  1  N  N  N  51.756  24.273  27.401  51.756  24.273  27.401  O10  8M0  18  
8M0  O11  O11  O    0  1  N  N  N  50.483  22.972  21.358  50.483  22.972  21.358  O11  8M0  19  
8M0  O12  O12  O   -1  1  N  N  N  50.621  20.930  23.548  50.621  20.930  23.548  O12  8M0  20  
8M0  O13  O13  O    0  1  N  N  N  46.137  23.079  19.007  46.137  23.079  19.007  O13  8M0  21  
8M0  O14  O14  O    0  1  N  N  N  48.724  22.297  19.450  48.724  22.297  19.450  O14  8M0  22  
8M0  O15  O15  O   -1  1  N  N  N  47.242  25.709  18.841  47.242  25.709  18.841  O15  8M0  23  
8M0  O16  O16  O    0  1  N  N  N  49.780  24.459  19.357  49.780  24.459  19.357  O16  8M0  24  
8M0  O17  O17  O    0  1  N  N  N  52.421  23.350  19.724  52.421  23.350  19.724  O17  8M0  25  
8M0  O18  O18  O    0  1  N  N  N  54.096  24.580  21.918  54.096  24.580  21.918  O18  8M0  26  
8M0  O19  O19  O   -1  1  N  N  N  53.256  21.800  21.939  53.256  21.800  21.939  O19  8M0  27  
8M0  O20  O20  O    0  1  N  N  N  51.575  25.467  21.510  51.575  25.467  21.510  O20  8M0  28  
8M0  O21  O21  O   -1  1  N  N  N  50.934  20.800  19.908  50.934  20.800  19.908  O21  8M0  29  
8M0  O22  O22  O   -1  1  N  N  N  49.051  26.818  20.800  49.051  26.818  20.800  O22  8M0  30  
8M0  O23  O23  O    0  1  N  N  N  51.037  22.567  17.427  51.037  22.567  17.427  O23  8M0  31  
8M0  O24  O24  O    0  1  N  N  N  47.422  24.604  24.595  47.422  24.604  24.595  O24  8M0  32  
8M0  O25  O25  O    0  1  N  N  N  48.006  23.991  20.969  48.006  23.991  20.969  O25  8M0  33  
8M0  O26  O26  O    0  1  N  N  N  51.716  23.883  23.429  51.716  23.883  23.429  O26  8M0  34  
8M0  O27  O27  O   -1  1  N  N  N  52.495  22.237  25.822  52.495  22.237  25.822  O27  8M0  35  
8M0  O28  O28  O    0  1  N  N  N  48.095  23.848  17.041  48.095  23.848  17.041  O28  8M0  36  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
8M0  MO1  O1   DOUB  N  N   1  
8M0  O2   MO1  SING  N  N   2  
8M0  MO2  O7   SING  N  N   3  
8M0  MO2  O24  SING  N  N   4  
8M0  O3   MO1  SING  N  N   5  
8M0  O3   MO3  SING  N  N   6  
8M0  MO3  O27  SING  N  N   7  
8M0  MO3  O10  DOUB  N  N   8  
8M0  O4   MO3  SING  N  N   9  
8M0  MO4  O4   SING  N  N  10  
8M0  MO4  O12  SING  N  N  11  
8M0  O5   MO1  SING  N  N  12  
8M0  MO5  O15  SING  N  N  13  
8M0  MO5  O13  DOUB  N  N  14  
8M0  MO5  O14  SING  N  N  15  
8M0  O6   MO2  SING  N  N  16  
8M0  MO6  O18  DOUB  N  N  17  
8M0  MO6  O19  SING  N  N  18  
8M0  MO6  O26  SING  N  N  19  
8M0  O7   MO4  SING  N  N  20  
8M0  MO7  O16  SING  N  N  21  
8M0  MO7  O14  SING  N  N  22  
8M0  MO7  O17  SING  N  N  23  
8M0  MO7  O21  SING  N  N  24  
8M0  MO7  O11  SING  N  N  25  
8M0  O8   MO2  DOUB  N  N  26  
8M0  MO8  O5   SING  N  N  27  
8M0  MO8  O20  SING  N  N  28  
8M0  O9   MO3  DOUB  N  N  29  
8M0  O11  MO4  SING  N  N  30  
8M0  O16  MO8  SING  N  N  31  
8M0  O17  MO6  SING  N  N  32  
8M0  O20  MO6  SING  N  N  33  
8M0  O22  MO8  SING  N  N  34  
8M0  O23  MO7  DOUB  N  N  35  
8M0  O24  MO1  SING  N  N  36  
8M0  O25  MO2  SING  N  N  37  
8M0  O25  MO8  SING  N  N  38  
8M0  O26  MO3  SING  N  N  39  
8M0  O28  MO5  DOUB  N  N  40  
8M0  MO5  O25  SING  N  N  41  
8M0  MO4  O26  SING  N  N  42  
8M0  MO1  O4   SING  N  N  43  
8M0  MO8  O11  SING  N  N  44  
8M0  MO6  O11  SING  N  N  45  
8M0  O5   MO2  SING  N  N  46  
8M0  O5   MO4  SING  N  N  47  
8M0  MO5  O16  SING  N  N  48  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
8M0  InChI             InChI                 1.03   "InChI=1S/8Mo.28O/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;8*-1"  
8M0  InChIKey          InChI                 1.03   GSOSAILZTJNYOK-UHFFFAOYSA-N  
8M0  SMILES_CANONICAL  CACTVS                3.385  "[O-][Mo]|123(=O)O[Mo]|45([O-])(=O)O[Mo]678([O-])O|1[Mo]([O-])(=O)(=O)(O2)|O6[Mo]9%10([O-])(=O)O[Mo]%11%12([O-])(O|4[Mo]|%13([O-])(=O)(=O)O[Mo]([O-])(=O)(O%11|%13)(O9)[O]7%10%12)[O]358"  
8M0  SMILES            CACTVS                3.385  "[O-][Mo]|123(=O)O[Mo]|45([O-])(=O)O[Mo]678([O-])O|1[Mo]([O-])(=O)(=O)(O2)|O6[Mo]9%10([O-])(=O)O[Mo]%11%12([O-])(O|4[Mo]|%13([O-])(=O)(=O)O[Mo]([O-])(=O)(O%11|%13)(O9)[O]7%10%12)[O]358"  
8M0  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "[O-][Mo]12(=O)(=O)O[Mo]34(=O)([O@@]1[Mo]567([O@]2[Mo]89(=O)(O51[Mo]2(=O)(O8)(O[Mo]5(=O)(=O)([O@@]2[Mo]11(O36[Mo](=O)([O@]51)(O4)(O7)[O-])(O9)[O-])[O-])[O-])[O-])[O-])[O-]"  
8M0  SMILES            "OpenEye OEToolkits"  1.7.6  "[O-][Mo]12(=O)(=O)O[Mo]34(=O)(O1[Mo]567(O2[Mo]89(=O)(O51[Mo]2(=O)(O8)(O[Mo]5(=O)(=O)(O2[Mo]11(O36[Mo](=O)(O51)(O4)(O7)[O-])(O9)[O-])[O-])[O-])[O-])[O-])[O-]"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8M0  "Create component"    2012-06-28  RCSB  
8M0  "Other modification"  2014-03-27  RCSB  
8M0  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     8M0
_pdbx_chem_comp_synonyms.name        "Octamolybdate [Mo(VI)8O28]8-"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
