data_M10
#

_chem_comp.id                                   M10
_chem_comp.name                                 "(mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Mo3 O13"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Trimolybdate [Mo(VI)3O13]8-"
_chem_comp.pdbx_formal_charge                   -8
_chem_comp.pdbx_initial_date                    2014-05-22
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       495.812
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    M10
_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       4NDO
_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
M10  O1   O1   O   -1  1  N  N  N  54.985  31.722  42.761  -3.408   1.355   0.685  O1   M10   1  
M10  O2   O2   O   -1  1  N  N  N  60.635  31.757  42.761   2.856   1.519   0.701  O2   M10   2  
M10  O3   O3   O   -1  1  N  N  N  57.780  36.633  42.761   1.621  -2.845  -1.404  O3   M10   3  
M10  O4   O4   O    0  1  N  N  N  57.813  33.374  42.961   1.488   0.043  -1.367  O4   M10   4  
M10  MO1  MO1  MO   0  0  N  N  N  55.830  33.467  41.669  -2.084  -0.076  -0.070  MO1  M10   5  
M10  O5   O5   O   -1  1  N  N  N  54.664  33.340  40.413  -1.769  -0.755   1.785  O5   M10   6  
M10  MO2  MO2  MO   0  0  N  N  N  58.702  31.617  41.669   0.914   1.449  -0.071  MO2  M10   7  
M10  O6   O6   O    0  1  N  N  N  56.991  31.985  40.909  -0.938   1.382  -0.807  O6   M10   8  
M10  MO3  MO3  MO   0  0  N  N  N  58.868  35.029  41.669   1.017  -1.378  -0.045  MO3  M10   9  
M10  O7   O7   O   -1  1  N  N  N  55.089  34.356  42.962  -3.559  -0.846  -1.180  O7   M10  10  
M10  O8   O8   O   -1  1  N  N  N  59.395  30.670  40.413   0.344   2.856   1.231  O8   M10  11  
M10  O9   O9   O    0  1  N  N  N  59.405  33.363  40.909   0.442   0.029   1.250  O9   M10  12  
M10  O10  O10  O   -1  1  N  N  N  58.302  30.530  42.962   1.389   2.868  -1.398  O10  M10  13  
M10  O11  O11  O    0  1  N  N  N  59.341  36.102  40.413   0.549  -2.799   1.283  O11  M10  14  
M10  O12  O12  O    0  1  N  N  N  57.004  34.764  40.909  -0.835  -1.459  -0.782  O12  M10  15  
M10  O13  O13  O   -1  1  N  N  N  60.009  35.226  42.962   2.874  -1.301   0.695  O13  M10  16  
#   #
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
M10  MO1  O1   SING  N  N   1  
M10  MO1  O7   SING  N  N   2  
M10  O5   MO1  SING  N  N   3  
M10  MO2  O2   SING  N  N   4  
M10  MO2  O4   SING  N  N   5  
M10  MO2  O10  SING  N  N   6  
M10  O6   MO1  SING  N  N   7  
M10  O6   MO2  SING  N  N   8  
M10  MO3  O3   SING  N  N   9  
M10  MO3  O4   SING  N  N  10  
M10  MO3  O13  SING  N  N  11  
M10  O8   MO2  SING  N  N  12  
M10  O9   MO2  SING  N  N  13  
M10  O9   MO3  SING  N  N  14  
M10  O11  MO3  DOUB  N  N  15  
M10  O12  MO1  SING  N  N  16  
M10  O12  MO3  SING  N  N  17  
M10  O4   MO1  SING  N  N  18  
#   #
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
M10  InChI             InChI                 1.03   "InChI=1S/3Mo.13O/q;;;;;;;;8*-1"  
M10  InChIKey          InChI                 1.03   HGNGIYFURFJYFJ-UHFFFAOYSA-N  
M10  SMILES_CANONICAL  CACTVS                3.370  "[O-][Mo]|12([O-])([O-])O[Mo]3([O-])([O-])([O-])O|1[Mo]([O-])([O-])(=O)(O2)O3"  
M10  SMILES            CACTVS                3.370  "[O-][Mo]|12([O-])([O-])O[Mo]3([O-])([O-])([O-])O|1[Mo]([O-])([O-])(=O)(O2)O3"  
M10  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "[O-][Mo]12(O[Mo]3(O1[Mo](=O)(O2)(O3)([O-])[O-])([O-])([O-])[O-])([O-])[O-]"  
M10  SMILES            "OpenEye OEToolkits"  1.7.6  "[O-][Mo]12(O[Mo]3(O1[Mo](=O)(O2)(O3)([O-])[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
M10  "Create component"  2014-05-22  RCSB  
M10  "Initial release"   2014-08-13  RCSB  
M10  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     M10
_pdbx_chem_comp_synonyms.name        "Trimolybdate [Mo(VI)3O13]8-"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
