data_XCU
#

_chem_comp.id                                   XCU
_chem_comp.name                                 "Cu-substituted alpha-Keggin"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Cu 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                       2740.736
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XCU
_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       6RUK
_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
XCU  O40  O1   O   0  1  N  N  N  32.414  55.433  25.410  32.414  55.433  25.410  O40  XCU   1  
XCU  O41  O2   O   0  1  N  N  N  30.524  56.175  27.361  30.524  56.175  27.361  O41  XCU   2  
XCU  O42  O3   O   0  1  N  N  N  29.612  54.544  29.587  29.612  54.544  29.587  O42  XCU   3  
XCU  O43  O4   O   0  1  N  N  N  30.390  57.433  25.032  30.390  57.433  25.032  O43  XCU   4  
XCU  O44  O5   O   0  1  N  N  N  28.132  56.720  28.309  28.132  56.720  28.309  O44  XCU   5  
XCU  O45  O6   O   0  1  N  N  N  29.057  56.978  30.700  29.057  56.978  30.700  O45  XCU   6  
XCU  O46  O7   O   0  1  N  N  N  32.928  58.117  25.248  32.928  58.117  25.248  O46  XCU   7  
XCU  O47  O8   O   0  1  N  N  N  31.238  59.838  24.299  31.238  59.838  24.299  O47  XCU   8  
XCU  O48  O9   O   0  1  N  N  N  28.624  58.993  23.487  28.624  58.993  23.487  O48  XCU   9  
XCU  O49  O10  O   0  1  N  N  N  28.421  58.403  26.266  28.421  58.403  26.266  O49  XCU  10  
XCU  O50  O11  O   0  1  N  N  N  25.898  58.054  27.464  25.898  58.054  27.464  O50  XCU  11  
XCU  O51  O12  O   0  1  N  N  N  27.316  58.742  29.784  27.316  58.742  29.784  O51  XCU  12  
XCU  O52  O13  O   0  1  N  N  N  27.961  58.766  32.534  27.961  58.766  32.534  O52  XCU  13  
XCU  O53  O14  O   0  1  N  N  N  30.551  59.118  31.596  30.551  59.118  31.596  O53  XCU  14  
XCU  O54  O15  O   0  1  N  N  N  32.601  60.279  33.150  32.601  60.279  33.150  O54  XCU  15  
XCU  O55  O16  O   0  1  N  N  N  33.805  60.646  30.619  33.805  60.646  30.619  O55  XCU  16  
XCU  O56  O17  O   0  1  N  N  N  35.756  61.092  28.681  35.756  61.092  28.681  O56  XCU  17  
XCU  O57  O18  O   0  1  N  N  N  33.907  60.026  26.894  33.907  60.026  26.894  O57  XCU  18  
XCU  O58  O19  O   0  1  N  N  N  33.912  60.514  24.185  33.912  60.514  24.185  O58  XCU  19  
XCU  O59  O20  O   0  1  N  N  N  31.196  59.059  26.785  31.196  59.059  26.785  O59  XCU  20  
XCU  O60  O21  O   0  1  N  N  N  29.747  58.616  28.816  29.747  58.616  28.816  O60  XCU  21  
XCU  O61  O22  O   0  1  N  N  N  32.159  59.453  29.199  32.159  59.453  29.199  O61  XCU  22  
XCU  O62  O23  O   0  1  N  N  N  30.407  61.060  28.221  30.407  61.060  28.221  O62  XCU  23  
XCU  O63  O24  O   0  1  N  N  N  29.101  60.743  25.586  29.101  60.743  25.586  O63  XCU  24  
XCU  O64  O25  O   0  1  N  N  N  27.647  60.325  27.641  27.647  60.325  27.641  O64  XCU  25  
XCU  O65  O26  O   0  1  N  N  N  28.820  60.730  30.650  28.820  60.730  30.650  O65  XCU  26  
XCU  O66  O27  O   0  1  N  N  N  31.285  61.463  30.936  31.285  61.463  30.936  O66  XCU  27  
XCU  O67  O28  O   0  1  N  N  N  33.143  62.013  28.408  33.143  62.013  28.408  O67  XCU  28  
XCU  O68  O29  O   0  1  N  N  N  32.209  61.666  25.993  32.209  61.666  25.993  O68  XCU  29  
XCU  O69  O30  O   0  1  N  N  N  29.926  62.958  26.648  29.926  62.958  26.648  O69  XCU  30  
XCU  O70  O31  O   0  1  N  N  N  27.200  62.714  26.257  27.200  62.714  26.257  O70  XCU  31  
XCU  O71  O32  O   0  1  N  N  N  28.456  62.618  28.775  28.456  62.618  28.775  O71  XCU  32  
XCU  O72  O33  O   0  1  N  N  N  29.217  63.445  31.308  29.217  63.445  31.308  O72  XCU  33  
XCU  O73  O34  O   0  1  N  N  N  30.921  63.337  29.108  30.921  63.337  29.108  O73  XCU  34  
XCU  O74  O35  O   0  1  N  N  N  32.444  64.291  26.996  32.444  64.291  26.996  O74  XCU  35  
XCU  O75  O36  O   0  1  N  N  N  33.054  57.043  27.489  33.054  57.043  27.489  O75  XCU  36  
XCU  O76  O37  O   0  1  N  N  N  31.328  56.680  29.808  31.328  56.680  29.808  O76  XCU  37  
XCU  O77  O38  O   0  1  N  N  N  33.088  58.268  31.374  33.088  58.268  31.374  O77  XCU  38  
XCU  O78  O39  O   0  1  N  N  N  34.655  58.734  29.086  34.655  58.734  29.086  O78  XCU  39  
XCU  P2   P1   P   0  1  N  N  S  30.876  59.545  28.269  30.876  59.545  28.269  P2   XCU  40  
XCU  W12  W1   W   0  1  N  N  N  31.928  56.798  26.259  31.928  56.798  26.259  W12  XCU  41  
XCU  W13  W2   W   0  1  N  N  N  29.923  56.194  29.153  29.923  56.194  29.153  W13  XCU  42  
XCU  W14  W3   W   0  1  N  N  N  29.567  59.046  24.937  29.567  59.046  24.937  W14  XCU  43  
XCU  W15  W4   W   0  1  N  N  N  27.498  58.406  27.930  27.498  58.406  27.930  W15  XCU  44  
XCU  W16  W5   W   0  1  N  N  N  28.775  58.887  31.050  28.775  58.887  31.050  W16  XCU  45  
XCU  W17  W6   W   0  1  N  N  N  32.342  59.843  31.508  32.342  59.843  31.508  W17  XCU  46  
XCU  W18  W7   W   0  1  N  N  N  34.255  60.332  28.775  34.255  60.332  28.775  W18  XCU  47  
XCU  W19  W8   W   0  1  N  N  N  32.813  60.055  25.370  32.813  60.055  25.370  W19  XCU  48  
XCU  W20  W9   W   0  1  N  N  N  28.471  61.885  27.052  28.471  61.885  27.052  W20  XCU  49  
XCU  W21  W10  W   0  1  N  N  N  29.762  62.318  30.189  29.762  62.318  30.189  W21  XCU  50  
XCU  W22  W11  W   0  1  N  N  N  31.749  62.871  27.445  31.749  62.871  27.445  W22  XCU  51  
XCU  CU1  CU1  CU  0  0  N  N  R  33.347  57.068  29.611  33.347  57.068  29.611  CU1  XCU  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
XCU  O40  W12  DOUB  N  N   1  
XCU  O41  W12  SING  N  N   2  
XCU  O41  W13  SING  N  N   3  
XCU  O42  W13  DOUB  N  N   4  
XCU  O43  W12  SING  N  N   5  
XCU  O43  W14  SING  N  N   6  
XCU  O44  W13  SING  N  N   7  
XCU  O44  W15  SING  N  N   8  
XCU  O45  W13  SING  N  N   9  
XCU  O45  W16  SING  N  N  10  
XCU  O46  W12  SING  N  N  11  
XCU  O46  W19  SING  N  N  12  
XCU  O47  W14  SING  N  N  13  
XCU  O47  W19  SING  N  N  14  
XCU  O48  W14  DOUB  N  N  15  
XCU  O49  W14  SING  N  N  16  
XCU  O49  W15  SING  N  N  17  
XCU  O50  W15  DOUB  N  N  18  
XCU  O51  W15  SING  N  N  19  
XCU  O51  W16  SING  N  N  20  
XCU  O52  W16  DOUB  N  N  21  
XCU  O53  W16  SING  N  N  22  
XCU  O53  W17  SING  N  N  23  
XCU  O54  W17  DOUB  N  N  24  
XCU  O55  W17  SING  N  N  25  
XCU  O55  W18  SING  N  N  26  
XCU  O56  W18  DOUB  N  N  27  
XCU  O57  W18  SING  N  N  28  
XCU  O57  W19  SING  N  N  29  
XCU  O58  W19  DOUB  N  N  30  
XCU  O59  P2   SING  N  N  31  
XCU  O59  W12  SING  N  N  32  
XCU  O59  W14  SING  N  N  33  
XCU  O59  W19  SING  N  N  34  
XCU  O60  P2   DOUB  N  N  35  
XCU  O60  W13  SING  N  N  36  
XCU  O60  W15  SING  N  N  37  
XCU  O60  W16  SING  N  N  38  
XCU  O61  P2   SING  N  N  39  
XCU  O61  W17  SING  N  N  40  
XCU  O61  W18  SING  N  N  41  
XCU  O62  P2   SING  N  N  42  
XCU  O62  W20  SING  N  N  43  
XCU  O62  W21  SING  N  N  44  
XCU  O62  W22  SING  N  N  45  
XCU  O63  W14  SING  N  N  46  
XCU  O63  W20  SING  N  N  47  
XCU  O64  W15  SING  N  N  48  
XCU  O64  W20  SING  N  N  49  
XCU  O65  W16  SING  N  N  50  
XCU  O65  W21  SING  N  N  51  
XCU  O66  W17  SING  N  N  52  
XCU  O66  W21  SING  N  N  53  
XCU  O67  W18  SING  N  N  54  
XCU  O67  W22  SING  N  N  55  
XCU  O68  W19  SING  N  N  56  
XCU  O68  W22  SING  N  N  57  
XCU  O69  W20  SING  N  N  58  
XCU  O69  W22  SING  N  N  59  
XCU  O70  W20  DOUB  N  N  60  
XCU  O71  W20  SING  N  N  61  
XCU  O71  W21  SING  N  N  62  
XCU  O72  W21  DOUB  N  N  63  
XCU  O73  W21  SING  N  N  64  
XCU  O73  W22  SING  N  N  65  
XCU  O74  W22  DOUB  N  N  66  
XCU  O75  W12  SING  N  N  67  
XCU  O75  CU1  SING  N  N  68  
XCU  O76  W13  SING  N  N  69  
XCU  O76  CU1  SING  N  N  70  
XCU  O77  W17  SING  N  N  71  
XCU  O77  CU1  SING  N  N  72  
XCU  O78  W18  SING  N  N  73  
XCU  O78  CU1  SING  N  N  74  
#   #
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
XCU  InChI             InChI                 1.03   "InChI=1S/Cu.O4P.35O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;"  
XCU  InChIKey          InChI                 1.03   VTFKPIUMCMADIJ-UHFFFAOYSA-N  
XCU  SMILES_CANONICAL  CACTVS                3.385  "O=[W]123O[Cu@]45O[W]67(=O)O[W]89(=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(=O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W]%18(=O)(O5)(O[P@](=[O]8%10)([O]%12%15%16)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O3)O%14"  
XCU  SMILES            CACTVS                3.385  "O=[W]123O[Cu]45O[W]67(=O)O[W]89(=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(=O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W]%18(=O)(O5)(O[P](=[O]8%10)([O]%12%15%16)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O3)O%14"  
XCU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "O=[W]1234O[Cu]56O[W]78(=O)(O1)O2[P@]91=O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O2)(O8)O7"  
XCU  SMILES            "OpenEye OEToolkits"  2.0.7  "O=[W]1234O[Cu]56O[W]78(=O)(O1)O2P91=O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O2)(O8)O7"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XCU  "Create component"  2019-05-28  RCSB  
XCU  "Initial release"   2019-09-18  RCSB  
##
