data_XCO
#

_chem_comp.id                                   XCO
_chem_comp.name                                 "Co-substituted beta-Keggin"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Co O39 Si W11"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-03
_chem_comp.pdbx_modified_date                   2019-09-13
_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                       2733.235
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XCO
_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       6RVG
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
XCO  O1   O1   O   0  1  N  N  N  30.573  66.489  38.808  30.573  66.489  38.808  O1   XCO   1  
XCO  O10  O2   O   0  1  N  N  N  38.418  67.631  35.402  38.418  67.631  35.402  O10  XCO   2  
XCO  O12  O3   O   0  1  N  N  N  39.406  62.983  35.724  39.406  62.983  35.724  O12  XCO   3  
XCO  O13  O4   O   0  1  N  N  N  31.530  63.731  38.721  31.530  63.731  38.721  O13  XCO   4  
XCO  O14  O5   O   0  1  N  N  N  33.146  67.326  39.049  33.146  67.326  39.049  O14  XCO   5  
XCO  O15  O6   O   0  1  N  N  N  32.501  65.584  36.881  32.501  65.584  36.881  O15  XCO   6  
XCO  O16  O7   O   0  1  N  N  N  32.127  65.316  40.766  32.127  65.316  40.766  O16  XCO   7  
XCO  O17  O8   O   0  1  N  N  N  32.787  62.784  40.872  32.787  62.784  40.872  O17  XCO   8  
XCO  O18  O9   O   0  1  N  N  N  34.742  65.981  41.668  34.742  65.981  41.668  O18  XCO   9  
XCO  O19  O10  O   0  1  N  N  N  35.361  63.341  41.787  35.361  63.341  41.787  O19  XCO  10  
XCO  O2   O11  O   0  1  N  N  N  32.904  64.267  43.048  32.904  64.267  43.048  O2   XCO  11  
XCO  O20  O12  O   0  1  N  N  N  34.589  61.313  39.280  34.589  61.313  39.280  O20  XCO  12  
XCO  O21  O13  O   0  1  N  N  N  33.249  62.512  36.964  33.249  62.512  36.964  O21  XCO  13  
XCO  O22  O14  O   0  1  N  N  N  35.734  67.717  39.812  35.734  67.717  39.812  O22  XCO  14  
XCO  O23  O15  O   0  1  N  N  N  33.652  67.773  36.718  33.652  67.773  36.718  O23  XCO  15  
XCO  O24  O16  O   0  1  N  N  N  37.062  65.264  42.416  37.062  65.264  42.416  O24  XCO  16  
XCO  O25  O17  O   0  1  N  N  N  37.041  62.257  40.018  37.041  62.257  40.018  O25  XCO  17  
XCO  O26  O18  O   0  1  N  N  N  35.184  61.063  36.987  35.184  61.063  36.987  O26  XCO  18  
XCO  O27  O19  O   0  1  N  N  N  34.619  64.380  35.271  34.619  64.380  35.271  O27  XCO  19  
XCO  O28  O20  O   0  1  N  N  N  36.283  68.382  37.291  36.283  68.382  37.291  O28  XCO  20  
XCO  O29  O21  O   0  1  N  N  N  38.135  66.955  40.357  38.135  66.955  40.357  O29  XCO  21  
XCO  O3   O22  O   0  1  N  N  N  31.861  61.039  38.886  31.861  61.039  38.886  O3   XCO  22  
XCO  O30  O23  O   0  1  N  N  N  38.845  64.131  40.654  38.845  64.131  40.654  O30  XCO  23  
XCO  O31  O24  O   0  1  N  N  N  37.931  61.652  37.603  37.931  61.652  37.603  O31  XCO  24  
XCO  O32  O25  O   0  1  N  N  N  36.605  62.755  35.269  36.605  62.755  35.269  O32  XCO  25  
XCO  O33  O26  O   0  1  N  N  N  35.602  66.673  35.056  35.602  66.673  35.056  O33  XCO  26  
XCO  O34  O27  O   0  1  N  N  N  38.294  66.577  37.883  38.294  66.577  37.883  O34  XCO  27  
XCO  O35  O28  O   0  1  N  N  N  37.765  65.011  35.599  37.765  65.011  35.599  O35  XCO  28  
XCO  O36  O29  O   0  1  N  N  N  38.796  64.167  37.988  38.796  64.167  37.988  O36  XCO  29  
XCO  O37  O30  O   0  1  N  N  N  34.068  64.360  39.330  34.068  64.360  39.330  O37  XCO  30  
XCO  O38  O31  O   0  1  N  N  N  35.207  66.048  37.377  35.207  66.048  37.377  O38  XCO  31  
XCO  O39  O32  O   0  1  N  N  N  36.544  64.945  39.905  36.544  64.945  39.905  O39  XCO  32  
XCO  O4   O33  O   0  1  N  N  N  34.104  69.677  38.823  34.104  69.677  38.823  O4   XCO  33  
XCO  O40  O34  O   0  1  N  N  N  35.982  63.319  37.641  35.982  63.319  37.641  O40  XCO  34  
XCO  O5   O35  O   0  1  N  N  N  36.279  67.845  42.598  36.279  67.845  42.598  O5   XCO  35  
XCO  O6   O36  O   0  1  N  N  N  37.794  62.520  42.643  37.794  62.520  42.643  O6   XCO  36  
XCO  O7   O37  O   0  1  N  N  N  36.645  59.748  39.109  36.645  59.748  39.109  O7   XCO  37  
XCO  O8   O38  O   0  1  N  N  N  33.878  61.681  34.661  33.878  61.681  34.661  O8   XCO  38  
XCO  O9   O39  O   0  1  N  N  N  32.803  66.413  34.264  32.803  66.413  34.264  O9   XCO  39  
XCO  W1   W1   W   0  1  N  N  N  32.065  65.591  38.819  32.065  65.591  38.819  W1   XCO  40  
XCO  W10  W2   W   0  1  N  N  N  37.137  66.871  36.302  37.137  66.871  36.302  W10  XCO  41  
XCO  W12  W3   W   0  1  N  N  N  38.015  63.274  36.475  38.015  63.274  36.475  W12  XCO  42  
XCO  W2   W4   W   0  1  N  N  N  33.642  64.374  41.543  33.642  64.374  41.543  W2   XCO  43  
XCO  W3   W5   W   0  1  N  N  N  32.844  62.345  38.953  32.844  62.345  38.953  W3   XCO  44  
XCO  W4   W6   W   0  1  N  N  N  34.670  68.088  38.278  34.670  68.088  38.278  W4   XCO  45  
XCO  W5   W7   W   0  1  N  N  N  36.466  66.739  41.304  36.466  66.739  41.304  W5   XCO  46  
XCO  W6   W8   W   0  1  N  N  N  37.185  63.498  41.408  37.185  63.498  41.408  W6   XCO  47  
XCO  W7   W9   W   0  1  N  N  N  36.325  61.265  38.577  36.325  61.265  38.577  W7   XCO  48  
XCO  W8   W10  W   0  1  N  N  N  34.782  62.565  35.879  34.782  62.565  35.879  W8   XCO  49  
XCO  W9   W11  W   0  1  N  N  N  33.907  66.129  35.713  33.907  66.129  35.713  W9   XCO  50  
XCO  CO1  CO1  CO  0  0  N  N  N  38.762  65.472  39.241  38.762  65.472  39.241  CO1  XCO  51  
XCO  SI1  SI1  SI  0  0  N  N  R  35.486  64.688  38.589  35.486  64.688  38.589  SI1  XCO  52  
#   #
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
XCO  O1   W1   DOUB  N  N   1  
XCO  O10  W10  DOUB  N  N   2  
XCO  O12  W12  DOUB  N  N   3  
XCO  O13  W1   SING  N  N   4  
XCO  O13  W3   SING  N  N   5  
XCO  O14  W1   SING  N  N   6  
XCO  O14  W4   SING  N  N   7  
XCO  O15  W1   SING  N  N   8  
XCO  O15  W9   SING  N  N   9  
XCO  O16  W1   SING  N  N  10  
XCO  O16  W2   SING  N  N  11  
XCO  O17  W2   SING  N  N  12  
XCO  O17  W3   SING  N  N  13  
XCO  O18  W2   SING  N  N  14  
XCO  O18  W5   SING  N  N  15  
XCO  O19  W2   SING  N  N  16  
XCO  O19  W6   SING  N  N  17  
XCO  O2   W2   DOUB  N  N  18  
XCO  O20  W3   SING  N  N  19  
XCO  O20  W7   SING  N  N  20  
XCO  O21  W3   SING  N  N  21  
XCO  O21  W8   SING  N  N  22  
XCO  O22  W4   SING  N  N  23  
XCO  O22  W5   SING  N  N  24  
XCO  O23  W4   SING  N  N  25  
XCO  O23  W9   SING  N  N  26  
XCO  O24  W5   SING  N  N  27  
XCO  O24  W6   SING  N  N  28  
XCO  O25  W6   SING  N  N  29  
XCO  O25  W7   SING  N  N  30  
XCO  O26  W7   SING  N  N  31  
XCO  O26  W8   SING  N  N  32  
XCO  O27  W8   SING  N  N  33  
XCO  O27  W9   SING  N  N  34  
XCO  O28  W10  SING  N  N  35  
XCO  O28  W4   SING  N  N  36  
XCO  O29  W5   SING  N  N  37  
XCO  O29  CO1  SING  N  N  38  
XCO  O3   W3   DOUB  N  N  39  
XCO  O30  W6   SING  N  N  40  
XCO  O30  CO1  SING  N  N  41  
XCO  O31  W12  SING  N  N  42  
XCO  O31  W7   SING  N  N  43  
XCO  O32  W12  SING  N  N  44  
XCO  O32  W8   SING  N  N  45  
XCO  O33  W10  SING  N  N  46  
XCO  O33  W9   SING  N  N  47  
XCO  O34  W10  SING  N  N  48  
XCO  O34  CO1  SING  N  N  49  
XCO  O35  W10  SING  N  N  50  
XCO  O35  W12  SING  N  N  51  
XCO  O36  W12  SING  N  N  52  
XCO  O36  CO1  SING  N  N  53  
XCO  O37  W1   SING  N  N  54  
XCO  O37  W2   SING  N  N  55  
XCO  O37  W3   SING  N  N  56  
XCO  O37  SI1  SING  N  N  57  
XCO  O38  W10  SING  N  N  58  
XCO  O38  W4   SING  N  N  59  
XCO  O38  W9   SING  N  N  60  
XCO  O38  SI1  SING  N  N  61  
XCO  O39  W5   SING  N  N  62  
XCO  O39  W6   SING  N  N  63  
XCO  O39  CO1  SING  N  N  64  
XCO  O39  SI1  SING  N  N  65  
XCO  O4   W4   DOUB  N  N  66  
XCO  O40  W12  SING  N  N  67  
XCO  O40  W7   SING  N  N  68  
XCO  O40  W8   SING  N  N  69  
XCO  O40  SI1  SING  N  N  70  
XCO  O5   W5   SING  N  N  71  
XCO  O6   W6   DOUB  N  N  72  
XCO  O7   W7   DOUB  N  N  73  
XCO  O8   W8   DOUB  N  N  74  
XCO  O9   W9   DOUB  N  N  75  
#   #
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
XCO  InChI             InChI                 1.03   "InChI=1S/Co.O4Si.H2O.34O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1"  
XCO  InChIKey          InChI                 1.03   AGTAPVYOSBZRQH-UHFFFAOYSA-M  
XCO  SMILES_CANONICAL  CACTVS                3.385  "O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)[O]%16%18[Si@]([O]479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)(O%22)(O%24)O%14"  
XCO  SMILES            CACTVS                3.385  "O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)[O]%16%18[Si]([O]479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)(O%22)(O%24)O%14"  
XCO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "O=[W]1234O[Co]567O18[Si@]91O%10%11[W]%12%13(=O)(O5)O[W]5%14(=O)(O6)O96[W]9%15(=O)(O5)O[W]%105(=O)(O%12)O[W]%11(=O)(O2)(O%13)O[W]2%10(=O)(O5)O11[W]5(=O)(O3)(O2)O[W]1(=O)(O9)(O%10)O[W]6(=O)(O%14)(O%15)O[W]8(O7)(O4)(O5)[O]"  
XCO  SMILES            "OpenEye OEToolkits"  2.0.7  "O=[W]1234O[Co]567O18[Si]91O%10%11[W]%12%13(=O)(O5)O[W]5%14(=O)(O6)O96[W]9%15(=O)(O5)O[W]%105(=O)(O%12)O[W]%11(=O)(O2)(O%13)O[W]2%10(=O)(O5)O11[W]5(=O)(O3)(O2)O[W]1(=O)(O9)(O%10)O[W]6(=O)(O%14)(O%15)O[W]8(O7)(O4)(O5)[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
XCO  "Create component"  2019-06-03  EBI   
XCO  "Initial release"   2019-09-18  RCSB  
##
