data_WNI
#

_chem_comp.id                                   WNI
_chem_comp.name                                 "Ni-substituted alpha-Keggin"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Ni 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                       2735.884
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WNI
_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       6RUH
_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
WNI  O40  O1   O   0  1  N  N  N  64.195  62.287  31.171  64.195  62.287  31.171  O40  WNI   1  
WNI  O41  O2   O   0  1  N  N  N  64.102  61.932  34.005  64.102  61.932  34.005  O41  WNI   2  
WNI  O42  O3   O   0  1  N  N  N  61.618  61.658  35.583  61.618  61.658  35.583  O42  WNI   3  
WNI  O43  O4   O   0  1  N  N  N  66.248  63.135  32.968  66.248  63.135  32.968  O43  WNI   4  
WNI  O44  O5   O   0  1  N  N  N  64.245  62.680  36.569  64.245  62.680  36.569  O44  WNI   5  
WNI  O45  O6   O   0  1  N  N  N  63.282  60.395  37.339  63.282  60.395  37.339  O45  WNI   6  
WNI  O46  O7   O   0  1  N  N  N  66.617  61.041  31.334  66.617  61.041  31.334  O46  WNI   7  
WNI  O47  O8   O   0  1  N  N  N  68.678  62.074  32.566  68.678  62.074  32.566  O47  WNI   8  
WNI  O48  O9   O   0  1  N  N  N  68.474  64.592  33.878  68.474  64.592  33.878  O48  WNI   9  
WNI  O49  O10  O   0  1  N  N  N  66.652  63.181  35.556  66.652  63.181  35.556  O49  WNI  10  
WNI  O50  O11  O   0  1  N  N  N  65.931  64.077  38.174  65.931  64.077  38.174  O50  WNI  11  
WNI  O51  O12  O   0  1  N  N  N  65.392  61.345  38.549  65.392  61.345  38.549  O51  WNI  12  
WNI  O52  O13  O   0  1  N  N  N  64.039  59.113  39.686  64.039  59.113  39.686  O52  WNI  13  
WNI  O53  O14  O   0  1  N  N  N  64.672  57.945  37.207  64.672  57.945  37.207  O53  WNI  14  
WNI  O54  O15  O   0  1  N  N  N  64.826  55.139  36.827  64.826  55.139  36.827  O54  WNI  15  
WNI  O55  O16  O   0  1  N  N  N  66.361  55.889  34.548  66.361  55.889  34.548  O55  WNI  16  
WNI  O56  O17  O   0  1  N  N  N  67.566  55.668  32.004  67.566  55.668  32.004  O56  WNI  17  
WNI  O57  O18  O   0  1  N  N  N  67.537  58.510  32.053  67.537  58.510  32.053  O57  WNI  18  
WNI  O58  O19  O   0  1  N  N  N  69.217  60.202  30.621  69.217  60.202  30.621  O58  WNI  19  
WNI  O59  O20  O   0  1  N  N  N  66.856  60.747  33.845  66.856  60.747  33.845  O59  WNI  20  
WNI  O60  O21  O   0  1  N  N  N  65.593  60.514  36.095  65.593  60.514  36.095  O60  WNI  21  
WNI  O61  O22  O   0  1  N  N  N  66.094  58.344  34.637  66.094  58.344  34.637  O61  WNI  22  
WNI  O62  O23  O   0  1  N  N  N  67.955  59.529  35.844  67.955  59.529  35.844  O62  WNI  23  
WNI  O63  O24  O   0  1  N  N  N  68.931  62.221  35.210  68.931  62.221  35.210  O63  WNI  24  
WNI  O64  O25  O   0  1  N  N  N  67.761  61.959  37.476  67.761  61.959  37.476  O64  WNI  25  
WNI  O65  O26  O   0  1  N  N  N  66.599  59.027  38.410  66.599  59.027  38.410  O65  WNI  26  
WNI  O66  O27  O   0  1  N  N  N  67.020  56.949  36.926  67.020  56.949  36.926  O66  WNI  27  
WNI  O67  O28  O   0  1  N  N  N  68.619  57.253  34.059  68.619  57.253  34.059  O67  WNI  28  
WNI  O68  O29  O   0  1  N  N  N  69.422  59.622  33.290  69.422  59.622  33.290  O68  WNI  29  
WNI  O69  O30  O   0  1  N  N  N  70.387  60.136  35.770  70.387  60.136  35.770  O69  WNI  30  
WNI  O70  O31  O   0  1  N  N  N  70.561  62.200  37.574  70.561  62.200  37.574  O70  WNI  31  
WNI  O71  O32  O   0  1  N  N  N  69.187  59.774  38.057  69.187  59.774  38.057  O71  WNI  32  
WNI  O72  O33  O   0  1  N  N  N  68.602  57.306  39.228  68.602  57.306  39.228  O72  WNI  33  
WNI  O73  O34  O   0  1  N  N  N  69.527  57.742  36.570  69.527  57.742  36.570  O73  WNI  34  
WNI  O74  O35  O   0  1  N  N  N  71.283  57.832  34.375  71.283  57.832  34.375  O74  WNI  35  
WNI  O75  O36  O   0  1  N  N  N  64.867  59.904  32.319  64.867  59.904  32.319  O75  WNI  36  
WNI  O76  O37  O   0  1  N  N  N  63.410  59.660  34.975  63.410  59.660  34.975  O76  WNI  37  
WNI  O77  O38  O   0  1  N  N  N  63.990  56.824  34.948  63.990  56.824  34.948  O77  WNI  38  
WNI  O78  O39  O   0  1  N  N  N  65.426  57.086  32.454  65.426  57.086  32.454  O78  WNI  39  
WNI  P2   P1   P   0  1  N  N  R  66.589  59.795  35.091  66.589  59.795  35.091  P2   WNI  40  
WNI  W12  W1   W   0  1  N  N  N  65.084  61.557  32.395  65.084  61.557  32.395  W12  WNI  41  
WNI  W13  W2   W   0  1  N  N  N  63.296  61.171  35.571  63.296  61.171  35.571  W13  WNI  42  
WNI  W14  W3   W   0  1  N  N  N  67.741  63.027  34.013  67.741  63.027  34.013  W14  WNI  43  
WNI  W15  W4   W   0  1  N  N  N  65.947  62.627  37.265  65.947  62.627  37.265  W15  WNI  44  
WNI  W16  W5   W   0  1  N  N  N  64.802  59.522  38.210  64.802  59.522  38.210  W16  WNI  45  
WNI  W17  W6   W   0  1  N  N  N  65.310  56.571  35.994  65.310  56.571  35.994  W17  WNI  46  
WNI  W18  W7   W   0  1  N  N  N  66.920  56.913  32.987  66.920  56.913  32.987  W18  WNI  47  
WNI  W19  W8   W   0  1  N  N  N  68.283  60.271  32.004  68.283  60.271  32.004  W19  WNI  48  
WNI  W20  W9   W   0  1  N  N  N  69.339  61.215  36.856  69.339  61.215  36.856  W20  WNI  49  
WNI  W21  W10  W   0  1  N  N  N  68.151  58.128  37.811  68.151  58.128  37.811  W21  WNI  50  
WNI  W22  W11  W   0  1  N  N  N  69.820  58.467  34.816  69.820  58.467  34.816  W22  WNI  51  
WNI  NI1  NI1  NI  0  0  N  N  N  64.024  58.336  33.477  64.024  58.336  33.477  NI1  WNI  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
WNI  O40  W12  DOUB  N  N   1  
WNI  O41  W12  SING  N  N   2  
WNI  O41  W13  SING  N  N   3  
WNI  O42  W13  DOUB  N  N   4  
WNI  O43  W12  SING  N  N   5  
WNI  O43  W14  SING  N  N   6  
WNI  O44  W13  SING  N  N   7  
WNI  O44  W15  SING  N  N   8  
WNI  O45  W13  SING  N  N   9  
WNI  O45  W16  SING  N  N  10  
WNI  O46  W12  SING  N  N  11  
WNI  O46  W19  SING  N  N  12  
WNI  O47  W14  SING  N  N  13  
WNI  O47  W19  SING  N  N  14  
WNI  O48  W14  DOUB  N  N  15  
WNI  O49  W14  SING  N  N  16  
WNI  O49  W15  SING  N  N  17  
WNI  O50  W15  DOUB  N  N  18  
WNI  O51  W15  SING  N  N  19  
WNI  O51  W16  SING  N  N  20  
WNI  O52  W16  DOUB  N  N  21  
WNI  O53  W16  SING  N  N  22  
WNI  O53  W17  SING  N  N  23  
WNI  O54  W17  DOUB  N  N  24  
WNI  O55  W17  SING  N  N  25  
WNI  O55  W18  SING  N  N  26  
WNI  O56  W18  DOUB  N  N  27  
WNI  O57  W18  SING  N  N  28  
WNI  O57  W19  SING  N  N  29  
WNI  O58  W19  DOUB  N  N  30  
WNI  O59  P2   DOUB  N  N  31  
WNI  O59  W12  SING  N  N  32  
WNI  O59  W14  SING  N  N  33  
WNI  O59  W19  SING  N  N  34  
WNI  O60  P2   SING  N  N  35  
WNI  O60  W13  SING  N  N  36  
WNI  O60  W15  SING  N  N  37  
WNI  O60  W16  SING  N  N  38  
WNI  O61  P2   SING  N  N  39  
WNI  O61  W17  SING  N  N  40  
WNI  O61  W18  SING  N  N  41  
WNI  O61  NI1  SING  N  N  42  
WNI  O62  P2   SING  N  N  43  
WNI  O62  W20  SING  N  N  44  
WNI  O62  W21  SING  N  N  45  
WNI  O62  W22  SING  N  N  46  
WNI  O63  W14  SING  N  N  47  
WNI  O63  W20  SING  N  N  48  
WNI  O64  W15  SING  N  N  49  
WNI  O64  W20  SING  N  N  50  
WNI  O65  W16  SING  N  N  51  
WNI  O65  W21  SING  N  N  52  
WNI  O66  W17  SING  N  N  53  
WNI  O66  W21  SING  N  N  54  
WNI  O67  W18  SING  N  N  55  
WNI  O67  W22  SING  N  N  56  
WNI  O68  W19  SING  N  N  57  
WNI  O68  W22  SING  N  N  58  
WNI  O69  W20  SING  N  N  59  
WNI  O69  W22  SING  N  N  60  
WNI  O70  W20  DOUB  N  N  61  
WNI  O71  W20  SING  N  N  62  
WNI  O71  W21  SING  N  N  63  
WNI  O72  W21  DOUB  N  N  64  
WNI  O73  W21  SING  N  N  65  
WNI  O73  W22  SING  N  N  66  
WNI  O74  W22  DOUB  N  N  67  
WNI  O75  W12  SING  N  N  68  
WNI  O75  NI1  SING  N  N  69  
WNI  O76  W13  SING  N  N  70  
WNI  O76  NI1  SING  N  N  71  
WNI  O77  W17  SING  N  N  72  
WNI  O77  NI1  SING  N  N  73  
WNI  O78  W18  SING  N  N  74  
WNI  O78  NI1  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
WNI  InChI             InChI                 1.03   "InChI=1S/Ni.O4P.35O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;"  
WNI  InChIKey          InChI                 1.03   FYPBVTPREGHXRM-UHFFFAOYSA-N  
WNI  SMILES_CANONICAL  CACTVS                3.385  "O=[W]123O[Ni]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"  
WNI  SMILES            CACTVS                3.385  "O=[W]123O[Ni]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"  
WNI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "O=[W]1234O[Ni]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"  
WNI  SMILES            "OpenEye OEToolkits"  2.0.7  "O=[W]1234O[Ni]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
WNI  "Create component"  2019-05-28  EBI   
WNI  "Initial release"   2019-09-18  RCSB  
##
