data_KCO
#

_chem_comp.id                                   KCO
_chem_comp.name                                 " Co-substituted beta-Keggin"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Co O38 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                       2717.236
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KCO
_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       6RVE
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
KCO  O1   O1   O   0  1  N  N  N  70.154  62.019  39.413  70.154  62.019  39.413  O1   KCO   1  
KCO  O10  O2   O   0  1  N  N  N  62.032  62.570  36.639  62.032  62.570  36.639  O10  KCO   2  
KCO  O12  O3   O   0  1  N  N  N  61.100  58.204  38.527  61.100  58.204  38.527  O12  KCO   3  
KCO  O13  O4   O   0  1  N  N  N  69.137  59.393  40.250  69.137  59.393  40.250  O13  KCO   4  
KCO  O14  O5   O   0  1  N  N  N  68.331  61.996  37.364  68.331  61.996  37.364  O14  KCO   5  
KCO  O15  O6   O   0  1  N  N  N  67.364  61.535  40.012  67.364  61.535  40.012  O15  KCO   6  
KCO  O16  O7   O   0  1  N  N  N  70.044  59.751  37.792  70.044  59.751  37.792  O16  KCO   7  
KCO  O17  O8   O   0  1  N  N  N  69.422  57.406  38.574  69.422  57.406  38.574  O17  KCO   8  
KCO  O18  O9   O   0  1  N  N  N  68.635  59.443  35.413  68.635  59.443  35.413  O18  KCO   9  
KCO  O19  O10  O   0  1  N  N  N  68.030  56.827  36.159  68.030  56.827  36.159  O19  KCO  10  
KCO  O2   O11  O   0  1  N  N  N  70.735  57.720  36.299  70.735  57.720  36.299  O2   KCO  11  
KCO  O20  O12  O   0  1  N  N  N  66.925  56.318  39.255  66.925  56.318  39.255  O20  KCO  12  
KCO  O21  O13  O   0  1  N  N  N  66.554  58.591  41.010  66.554  58.591  41.010  O21  KCO  13  
KCO  O22  O14  O   0  1  N  N  N  66.710  61.496  35.239  66.710  61.496  35.239  O22  KCO  14  
KCO  O23  O15  O   0  1  N  N  N  66.545  63.269  38.478  66.545  63.269  38.478  O23  KCO  15  
KCO  O24  O16  O   0  1  N  N  N  67.402  58.033  33.834  67.402  58.033  33.834  O24  KCO  16  
KCO  O25  O17  O   0  1  N  N  N  65.577  56.337  36.725  65.577  56.337  36.725  O25  KCO  17  
KCO  O26  O18  O   0  1  N  N  N  64.860  56.787  40.475  64.860  56.787  40.475  O26  KCO  18  
KCO  O27  O19  O   0  1  N  N  N  64.617  60.623  40.457  64.617  60.623  40.457  O27  KCO  19  
KCO  O28  O20  O   0  1  N  N  N  64.881  62.983  36.306  64.881  62.983  36.306  O28  KCO  20  
KCO  O29  O21  O   0  1  N  N  N  65.339  60.032  33.607  65.339  60.032  33.607  O29  KCO  21  
KCO  O3   O22  O   0  1  N  N  N  68.732  56.989  41.345  68.732  56.989  41.345  O3   KCO  22  
KCO  O30  O23  O   0  1  N  N  N  64.910  57.407  34.189  64.910  57.407  34.189  O30  KCO  23  
KCO  O31  O24  O   0  1  N  N  N  63.361  56.573  38.047  63.361  56.573  38.047  O31  KCO  24  
KCO  O32  O25  O   0  1  N  N  N  62.908  58.716  39.963  62.908  58.716  39.963  O32  KCO  25  
KCO  O33  O26  O   0  1  N  N  N  63.906  62.541  38.952  63.906  62.541  38.952  O33  KCO  26  
KCO  O34  O27  O   0  1  N  N  N  63.624  60.723  35.479  63.624  60.723  35.479  O34  KCO  27  
KCO  O35  O28  O   0  1  N  N  N  62.402  60.349  38.112  62.402  60.349  38.112  O35  KCO  28  
KCO  O37  O29  O   0  1  N  N  N  67.570  59.084  38.091  67.570  59.084  38.091  O37  KCO  29  
KCO  O38  O30  O   0  1  N  N  N  65.620  61.126  37.916  65.620  61.126  37.916  O38  KCO  30  
KCO  O39  O31  O   0  1  N  N  N  66.082  58.807  35.940  66.082  58.807  35.940  O39  KCO  31  
KCO  O4   O32  O   0  1  N  N  N  67.621  64.028  35.891  67.621  64.028  35.891  O4   KCO  32  
KCO  O40  O33  O   0  1  N  N  N  64.943  58.481  38.507  64.943  58.481  38.507  O40  KCO  33  
KCO  O5   O34  O   0  1  N  N  N  68.127  60.500  33.032  68.127  60.500  33.032  O5   KCO  34  
KCO  O6   O35  O   0  1  N  N  N  66.704  55.294  34.429  66.704  55.294  34.429  O6   KCO  35  
KCO  O7   O36  O   0  1  N  N  N  65.177  54.586  38.642  65.177  54.586  38.642  O7   KCO  36  
KCO  O8   O37  O   0  1  N  N  N  64.358  58.583  42.494  64.358  58.583  42.494  O8   KCO  37  
KCO  O9   O38  O   0  1  N  N  N  65.565  63.225  41.261  65.565  63.225  41.261  O9   KCO  38  
KCO  W1   W1   W   0  1  N  N  N  68.929  60.853  38.980  68.929  60.853  38.980  W1   KCO  39  
KCO  W10  W2   W   0  1  N  N  N  63.509  61.797  37.147  63.509  61.797  37.147  W10  KCO  40  
KCO  W12  W3   W   0  1  N  N  N  62.629  58.427  38.071  62.629  58.427  38.071  W12  KCO  41  
KCO  W2   W4   W   0  1  N  N  N  69.239  58.250  36.843  69.239  58.250  36.843  W2   KCO  42  
KCO  W3   W5   W   0  1  N  N  N  68.126  57.764  40.023  68.126  57.764  40.023  W3   KCO  43  
KCO  W4   W6   W   0  1  N  N  N  66.730  62.710  36.679  66.730  62.710  36.679  W4   KCO  44  
KCO  W5   W7   W   0  1  N  N  N  67.141  59.896  34.280  67.141  59.896  34.280  W5   KCO  45  
KCO  W6   W8   W   0  1  N  N  N  66.482  56.797  35.167  66.482  56.797  35.167  W6   KCO  46  
KCO  W7   W9   W   0  1  N  N  N  65.187  56.215  38.565  65.187  56.215  38.565  W7   KCO  47  
KCO  W8   W10  W   0  1  N  N  N  64.695  58.722  40.753  64.695  58.722  40.753  W8   KCO  48  
KCO  W9   W11  W   0  1  N  N  N  65.572  62.156  39.760  65.572  62.156  39.760  W9   KCO  49  
KCO  CO1  CO1  CO  0  0  N  N  S  64.075  59.136  34.712  64.075  59.136  34.712  CO1  KCO  50  
KCO  SI1  SI1  SI  0  0  N  N  S  66.059  59.383  37.557  66.059  59.383  37.557  SI1  KCO  51  
#   #
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
KCO  O1   W1   DOUB  N  N   1  
KCO  O10  W10  DOUB  N  N   2  
KCO  O12  W12  DOUB  N  N   3  
KCO  O13  W1   SING  N  N   4  
KCO  O13  W3   SING  N  N   5  
KCO  O14  W1   SING  N  N   6  
KCO  O14  W4   SING  N  N   7  
KCO  O15  W1   SING  N  N   8  
KCO  O15  W9   SING  N  N   9  
KCO  O16  W1   SING  N  N  10  
KCO  O16  W2   SING  N  N  11  
KCO  O17  W2   SING  N  N  12  
KCO  O17  W3   SING  N  N  13  
KCO  O18  W2   SING  N  N  14  
KCO  O18  W5   SING  N  N  15  
KCO  O19  W2   SING  N  N  16  
KCO  O19  W6   SING  N  N  17  
KCO  O2   W2   DOUB  N  N  18  
KCO  O20  W3   SING  N  N  19  
KCO  O20  W7   SING  N  N  20  
KCO  O21  W3   SING  N  N  21  
KCO  O21  W8   SING  N  N  22  
KCO  O22  W4   SING  N  N  23  
KCO  O22  W5   SING  N  N  24  
KCO  O23  W4   SING  N  N  25  
KCO  O23  W9   SING  N  N  26  
KCO  O24  W5   SING  N  N  27  
KCO  O24  W6   SING  N  N  28  
KCO  O25  W6   SING  N  N  29  
KCO  O25  W7   SING  N  N  30  
KCO  O26  W7   SING  N  N  31  
KCO  O26  W8   SING  N  N  32  
KCO  O27  W8   SING  N  N  33  
KCO  O27  W9   SING  N  N  34  
KCO  O28  W10  SING  N  N  35  
KCO  O28  W4   SING  N  N  36  
KCO  O29  W5   SING  N  N  37  
KCO  O29  CO1  SING  N  N  38  
KCO  O3   W3   DOUB  N  N  39  
KCO  O30  W6   SING  N  N  40  
KCO  O30  CO1  SING  N  N  41  
KCO  O31  W12  SING  N  N  42  
KCO  O31  W7   SING  N  N  43  
KCO  O32  W12  SING  N  N  44  
KCO  O32  W8   SING  N  N  45  
KCO  O33  W10  SING  N  N  46  
KCO  O33  W9   SING  N  N  47  
KCO  O34  W10  SING  N  N  48  
KCO  O34  CO1  SING  N  N  49  
KCO  O35  W10  SING  N  N  50  
KCO  O35  W12  SING  N  N  51  
KCO  O37  W1   SING  N  N  52  
KCO  O37  W2   SING  N  N  53  
KCO  O37  W3   SING  N  N  54  
KCO  O37  SI1  SING  N  N  55  
KCO  O38  W10  SING  N  N  56  
KCO  O38  W4   SING  N  N  57  
KCO  O38  W9   SING  N  N  58  
KCO  O38  SI1  SING  N  N  59  
KCO  O39  W5   SING  N  N  60  
KCO  O39  W6   SING  N  N  61  
KCO  O39  CO1  SING  N  N  62  
KCO  O39  SI1  SING  N  N  63  
KCO  O4   W4   DOUB  N  N  64  
KCO  O40  W12  SING  N  N  65  
KCO  O40  W7   SING  N  N  66  
KCO  O40  W8   SING  N  N  67  
KCO  O40  SI1  SING  N  N  68  
KCO  O5   W5   DOUB  N  N  69  
KCO  O6   W6   DOUB  N  N  70  
KCO  O7   W7   DOUB  N  N  71  
KCO  O8   W8   DOUB  N  N  72  
KCO  O9   W9   DOUB  N  N  73  
#   #
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
KCO  InChI             InChI                 1.03   "InChI=1S/Co.O4Si.34O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;"  
KCO  InChIKey          InChI                 1.03   IDVQAOCIYXNSCW-UHFFFAOYSA-N  
KCO  SMILES_CANONICAL  CACTVS                3.385  "O=[W]123O[W]456(=O)O[Co@@]78O[W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21)[O]%22%23[Si@@]([O]8%11%13)([O]3%19%20)[O]6%15%17"  
KCO  SMILES            CACTVS                3.385  "O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21)[O]%22%23[Si]([O]8%11%13)([O]3%19%20)[O]6%15%17"  
KCO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O77[Si@]%12%13O11[W]%14(=O)(O2)(O9)O[W]11(=O)(O3)O[W]23(=O)(O4%12[W]4(=O)(O5)(O2)O[W]7(=O)(O8)(O%10)O[W]25(=O)(O%11)O%137[W](=O)(O%14)(O1)(O2)O[W]7(=O)(O4)(O3)O5)O6"  
KCO  SMILES            "OpenEye OEToolkits"  2.0.7  "O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O77[Si]%12%13O11[W]%14(=O)(O2)(O9)O[W]11(=O)(O3)O[W]23(=O)(O4%12[W]4(=O)(O5)(O2)O[W]7(=O)(O8)(O%10)O[W]25(=O)(O%11)O%137[W](=O)(O%14)(O1)(O2)O[W]7(=O)(O4)(O3)O5)O6"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KCO  "Create component"  2019-06-03  PDBE  
KCO  "Initial release"   2019-09-18  RCSB  
##
