data_WCO
#

_chem_comp.id                                   WCO
_chem_comp.name                                 "Co-substituted alpha-Keggin"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Co O39 P W11"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-28
_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                       2736.124
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WCO
_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       6RUN
_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
WCO  O40  O1   O   0  1  N  N  N  46.318   1.442  25.628  46.318   1.442  25.628  O40  WCO   1  
WCO  O41  O2   O   0  1  N  N  N  45.540   3.240  23.636  45.540   3.240  23.636  O41  WCO   2  
WCO  O42  O3   O   0  1  N  N  N  47.316   4.176  21.597  47.316   4.176  21.597  O42  WCO   3  
WCO  O43  O4   O   0  1  N  N  N  44.333   3.470  25.996  44.333   3.470  25.996  O43  WCO   4  
WCO  O44  O5   O   0  1  N  N  N  45.047   5.665  22.689  45.047   5.665  22.689  O44  WCO   5  
WCO  O45  O6   O   0  1  N  N  N  44.778   4.615  20.247  44.778   4.615  20.247  O45  WCO   6  
WCO  O46  O7   O   0  1  N  N  N  43.573   0.959  25.854  43.573   0.959  25.854  O46  WCO   7  
WCO  O47  O8   O   0  1  N  N  N  41.819   2.765  26.618  41.819   2.765  26.618  O47  WCO   8  
WCO  O48  O9   O   0  1  N  N  N  42.848   5.326  27.452  42.848   5.326  27.452  O48  WCO   9  
WCO  O49  O10  O   0  1  N  N  N  43.517   5.404  24.681  43.517   5.404  24.681  O49  WCO  10  
WCO  O50  O11  O   0  1  N  N  N  43.779   8.053  23.450  43.779   8.053  23.450  O50  WCO  11  
WCO  O51  O12  O   0  1  N  N  N  43.088   6.485  21.181  43.088   6.485  21.181  O51  WCO  12  
WCO  O52  O13  O   0  1  N  N  N  42.978   5.818  18.437  42.978   5.818  18.437  O52  WCO  13  
WCO  O53  O14  O   0  1  N  N  N  42.677   3.215  19.395  42.677   3.215  19.395  O53  WCO  14  
WCO  O54  O15  O   0  1  N  N  N  41.364   1.128  17.989  41.364   1.128  17.989  O54  WCO  15  
WCO  O55  O16  O   0  1  N  N  N  40.980   0.184  20.575  40.980   0.184  20.575  O55  WCO  16  
WCO  O56  O17  O   0  1  N  N  N  40.436  -1.826  22.471  40.436  -1.826  22.471  O56  WCO  17  
WCO  O57  O18  O   0  1  N  N  N  41.703   0.011  24.187  41.703   0.011  24.187  O57  WCO  18  
WCO  O58  O19  O   0  1  N  N  N  41.086   0.059  26.923  41.086   0.059  26.923  O58  WCO  19  
WCO  O59  O20  O   0  1  N  N  N  42.672   2.731  24.186  42.672   2.731  24.186  O59  WCO  20  
WCO  O60  O21  O   0  1  N  N  N  43.147   4.104  22.167  43.147   4.104  22.167  O60  WCO  21  
WCO  O61  O22  O   0  1  N  N  N  42.375   1.717  21.929  42.375   1.717  21.929  O61  WCO  22  
WCO  O62  O23  O   0  1  N  N  N  40.788   3.504  22.764  40.788   3.504  22.764  O62  WCO  23  
WCO  O63  O24  O   0  1  N  N  N  41.055   4.902  25.432  41.055   4.902  25.432  O63  WCO  24  
WCO  O64  O25  O   0  1  N  N  N  41.491   6.334  23.259  41.491   6.334  23.259  O64  WCO  25  
WCO  O65  O26  O   0  1  N  N  N  41.066   5.017  20.273  41.066   5.017  20.273  O65  WCO  26  
WCO  O66  O27  O   0  1  N  N  N  40.291   2.580  20.113  40.291   2.580  20.113  O66  WCO  27  
WCO  O67  O28  O   0  1  N  N  N  39.713   0.801  22.711  39.713   0.801  22.711  O67  WCO  28  
WCO  O68  O29  O   0  1  N  N  N  40.061   1.780  25.098  40.061   1.780  25.098  O68  WCO  29  
WCO  O69  O30  O   0  1  N  N  N  38.882   4.030  24.327  38.882   4.030  24.327  O69  WCO  30  
WCO  O70  O31  O   0  1  N  N  N  39.019   6.751  24.631  39.019   6.751  24.631  O70  WCO  31  
WCO  O71  O32  O   0  1  N  N  N  39.259   5.509  22.191  39.259   5.509  22.191  O71  WCO  32  
WCO  O72  O33  O   0  1  N  N  N  38.324   4.634  19.697  38.324   4.634  19.697  O72  WCO  33  
WCO  O73  O34  O   0  1  N  N  N  38.454   3.044  21.954  38.454   3.044  21.954  O73  WCO  34  
WCO  O74  O35  O   0  1  N  N  N  37.435   1.542  24.135  37.435   1.542  24.135  O74  WCO  35  
WCO  O75  O36  O   0  1  N  N  N  44.828   0.731  23.548  44.828   0.731  23.548  O75  WCO  36  
WCO  O76  O37  O   0  1  N  N  N  45.325   2.321  21.225  45.325   2.321  21.225  O76  WCO  37  
WCO  O77  O38  O   0  1  N  N  N  43.437   0.748  19.697  43.437   0.748  19.697  O77  WCO  38  
WCO  O78  O39  O   0  1  N  N  N  42.875  -0.924  22.039  42.875  -0.924  22.039  O78  WCO  39  
WCO  P2   P1   P   0  1  N  N  R  42.259   3.000  22.747  42.259   3.000  22.747  P2   WCO  40  
WCO  W12  W1   W   0  1  N  N  N  44.902   1.870  24.840  44.902   1.870  24.840  W12  WCO  41  
WCO  W13  W2   W   0  1  N  N  N  45.594   3.888  21.844  45.594   3.888  21.844  W13  WCO  42  
WCO  W14  W3   W   0  1  N  N  N  42.757   4.346  26.051  42.757   4.346  26.051  W14  WCO  43  
WCO  W15  W4   W   0  1  N  N  N  43.436   6.388  23.051  43.436   6.388  23.051  W15  WCO  44  
WCO  W16  W5   W   0  1  N  N  N  42.940   5.008  19.907  42.940   5.008  19.907  W16  WCO  45  
WCO  W17  W6   W   0  1  N  N  N  41.865   1.466  19.547  41.865   1.466  19.547  W17  WCO  46  
WCO  W18  W7   W   0  1  N  N  N  41.330  -0.369  22.357  41.330  -0.369  22.357  W18  WCO  47  
WCO  W19  W8   W   0  1  N  N  N  41.688   1.114  25.724  41.688   1.114  25.724  W19  WCO  48  
WCO  W20  W9   W   0  1  N  N  N  39.932   5.501  23.923  39.932   5.501  23.923  W20  WCO  49  
WCO  W21  W10  W   0  1  N  N  N  39.505   4.161  20.830  39.505   4.161  20.830  W21  WCO  50  
WCO  W22  W11  W   0  1  N  N  N  38.880   2.200  23.607  38.880   2.200  23.607  W22  WCO  51  
WCO  CO1  CO1  CO  0  0  N  N  N  44.378   0.506  21.520  44.378   0.506  21.520  CO1  WCO  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
WCO  O40  W12  DOUB  N  N   1  
WCO  O41  W12  SING  N  N   2  
WCO  O41  W13  SING  N  N   3  
WCO  O42  W13  DOUB  N  N   4  
WCO  O43  W12  SING  N  N   5  
WCO  O43  W14  SING  N  N   6  
WCO  O44  W13  SING  N  N   7  
WCO  O44  W15  SING  N  N   8  
WCO  O45  W13  SING  N  N   9  
WCO  O45  W16  SING  N  N  10  
WCO  O46  W12  SING  N  N  11  
WCO  O46  W19  SING  N  N  12  
WCO  O47  W14  SING  N  N  13  
WCO  O47  W19  SING  N  N  14  
WCO  O48  W14  DOUB  N  N  15  
WCO  O49  W14  SING  N  N  16  
WCO  O49  W15  SING  N  N  17  
WCO  O50  W15  DOUB  N  N  18  
WCO  O51  W15  SING  N  N  19  
WCO  O51  W16  SING  N  N  20  
WCO  O52  W16  DOUB  N  N  21  
WCO  O53  W16  SING  N  N  22  
WCO  O53  W17  SING  N  N  23  
WCO  O54  W17  DOUB  N  N  24  
WCO  O55  W17  SING  N  N  25  
WCO  O55  W18  SING  N  N  26  
WCO  O56  W18  DOUB  N  N  27  
WCO  O57  W18  SING  N  N  28  
WCO  O57  W19  SING  N  N  29  
WCO  O58  W19  DOUB  N  N  30  
WCO  O59  P2   DOUB  N  N  31  
WCO  O59  W12  SING  N  N  32  
WCO  O59  W14  SING  N  N  33  
WCO  O59  W19  SING  N  N  34  
WCO  O60  P2   SING  N  N  35  
WCO  O60  W13  SING  N  N  36  
WCO  O60  W15  SING  N  N  37  
WCO  O60  W16  SING  N  N  38  
WCO  O61  P2   SING  N  N  39  
WCO  O61  W17  SING  N  N  40  
WCO  O61  W18  SING  N  N  41  
WCO  O61  CO1  SING  N  N  42  
WCO  O62  P2   SING  N  N  43  
WCO  O62  W20  SING  N  N  44  
WCO  O62  W21  SING  N  N  45  
WCO  O62  W22  SING  N  N  46  
WCO  O63  W14  SING  N  N  47  
WCO  O63  W20  SING  N  N  48  
WCO  O64  W15  SING  N  N  49  
WCO  O64  W20  SING  N  N  50  
WCO  O65  W16  SING  N  N  51  
WCO  O65  W21  SING  N  N  52  
WCO  O66  W17  SING  N  N  53  
WCO  O66  W21  SING  N  N  54  
WCO  O67  W18  SING  N  N  55  
WCO  O67  W22  SING  N  N  56  
WCO  O68  W19  SING  N  N  57  
WCO  O68  W22  SING  N  N  58  
WCO  O69  W20  SING  N  N  59  
WCO  O69  W22  SING  N  N  60  
WCO  O70  W20  DOUB  N  N  61  
WCO  O71  W20  SING  N  N  62  
WCO  O71  W21  SING  N  N  63  
WCO  O72  W21  DOUB  N  N  64  
WCO  O73  W21  SING  N  N  65  
WCO  O73  W22  SING  N  N  66  
WCO  O74  W22  DOUB  N  N  67  
WCO  O75  W12  SING  N  N  68  
WCO  O75  CO1  SING  N  N  69  
WCO  O76  W13  SING  N  N  70  
WCO  O76  CO1  SING  N  N  71  
WCO  O77  W17  SING  N  N  72  
WCO  O77  CO1  SING  N  N  73  
WCO  O78  W18  SING  N  N  74  
WCO  O78  CO1  SING  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
WCO  InChI             InChI                 1.03   "InChI=1S/Co.O4P.35O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;"  
WCO  InChIKey          InChI                 1.03   GUWWRWSAWASHGN-UHFFFAOYSA-N  
WCO  SMILES_CANONICAL  CACTVS                3.385  "O=[W]123O[Co]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P@@](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16"  
WCO  SMILES            CACTVS                3.385  "O=[W]123O[Co]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16"  
WCO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "O=[W]1234O[Co]567O[W]89%10(=O)O55P%11%12=O11[W]%13(=O)(O2)(O8)O[W]11(=O)(O3)O[W]238(=O)O%11%11[W](=O)(O6)(O4)(O2)O[W]%112(=O)(O3)O[W]5(=O)(O7)(O9)O[W]34(=O)(O2)O%122[W](=O)(O%10)(O%13)(O3)O[W]2(=O)(O1)(O4)O8"  
WCO  SMILES            "OpenEye OEToolkits"  2.0.7  "O=[W]1234O[Co]567O[W]89%10(=O)O55P%11%12=O11[W]%13(=O)(O2)(O8)O[W]11(=O)(O3)O[W]238(=O)O%11%11[W](=O)(O6)(O4)(O2)O[W]%112(=O)(O3)O[W]5(=O)(O7)(O9)O[W]34(=O)(O2)O%122[W](=O)(O%10)(O%13)(O3)O[W]2(=O)(O1)(O4)O8"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WCO  "Create component"  2019-05-28  EBI   
WCO  "Initial release"   2019-09-18  RCSB  
##
