data_GWQ
#

_chem_comp.id                                   GWQ
_chem_comp.name                                 "Ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C43 H25 N9 Ru"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   2
_chem_comp.pdbx_initial_date                    2018-10-12
_chem_comp.pdbx_modified_date                   2019-10-25
_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                       768.789
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GWQ
_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       6HWG
_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
GWQ  C51  C1   C    0  1  Y  N  N  27.034  -12.032   8.330  -3.860   3.802  -1.633  C51   GWQ   1  
GWQ  C52  C2   C    0  1  Y  N  N  27.391  -12.043   9.732  -4.117   2.618  -2.269  C52   GWQ   2  
GWQ  C10  C3   C    0  1  Y  N  N  21.226  -16.312  13.683   3.629  -0.302  -0.789  C10   GWQ   3  
GWQ  C13  C4   C    0  1  Y  N  N  21.877  -15.374  12.897   2.401   0.173  -1.444  C13   GWQ   4  
GWQ  C14  C5   C    0  1  Y  N  N  21.406  -14.126  12.698   2.443   0.943  -2.605  C14   GWQ   5  
GWQ  C15  C6   C    0  1  Y  N  N  22.172  -13.162  11.835   1.253   1.427  -3.113  C15   GWQ   6  
GWQ  C02  C7   C    0  1  N  N  N  16.417  -16.801  17.015   9.542   0.524  -0.350  C02   GWQ   7  
GWQ  C03  C8   C    0  1  Y  N  N  17.619  -17.286  16.442   8.264  -0.057  -0.061  C03   GWQ   8  
GWQ  C04  C9   C    0  1  Y  N  N  18.087  -18.672  16.674   8.150  -0.990   0.988  C04   GWQ   9  
GWQ  C05  C10  C    0  1  Y  N  N  19.228  -19.091  16.107   6.959  -1.552   1.308  C05   GWQ  10  
GWQ  C06  C11  C    0  1  Y  N  N  18.266  -16.440  15.671   7.161   0.311  -0.813  C06   GWQ  11  
GWQ  C07  C12  C    0  1  Y  N  N  19.472  -16.871  15.040   5.900  -0.223  -0.497  C07   GWQ  12  
GWQ  C08  C13  C    0  1  Y  N  N  19.961  -18.155  15.246   5.795  -1.180   0.605  C08   GWQ  13  
GWQ  C11  C14  C    0  1  Y  N  N  21.733  -17.626  13.863   3.523  -1.247   0.323  C11   GWQ  14  
GWQ  C16  C15  C    0  1  Y  N  N  23.324  -13.568  11.263   0.072   1.158  -2.440  C16   GWQ  15  
GWQ  C18  C16  C    0  1  Y  N  N  23.049  -15.759  12.297   1.148  -0.153  -0.878  C18   GWQ  16  
GWQ  C19  C17  C    0  1  Y  N  N  23.554  -17.048  12.470   1.045  -1.073   0.229  C19   GWQ  17  
GWQ  C20  C18  C    0  1  Y  N  N  22.915  -17.996  13.248   2.194  -1.686   0.773  C20   GWQ  18  
GWQ  C23  C19  C    0  1  Y  N  N  25.321  -18.640  11.940  -0.298  -2.255   1.683  C23   GWQ  19  
GWQ  C24  C20  C    0  1  Y  N  N  24.716  -19.569  12.694   0.775  -2.974   2.184  C24   GWQ  20  
GWQ  C25  C21  C    0  1  Y  N  N  23.440  -19.236  13.384   2.050  -2.677   1.744  C25   GWQ  21  
GWQ  C27  C22  C    0  1  Y  N  N  27.625  -17.351   9.333  -3.218  -0.142   2.444  C27   GWQ  22  
GWQ  C28  C23  C    0  1  Y  N  N  28.862  -17.858   9.313  -4.295  -0.650   3.160  C28   GWQ  23  
GWQ  C29  C24  C    0  1  Y  N  N  29.750  -17.677  10.432  -5.095  -1.612   2.604  C29   GWQ  24  
GWQ  C30  C25  C    0  1  Y  N  N  28.077  -16.486  11.580  -3.675  -1.497   0.648  C30   GWQ  25  
GWQ  C31  C26  C    0  1  Y  N  N  29.390  -17.041  11.504  -4.793  -2.059   1.310  C31   GWQ  26  
GWQ  C32  C27  C    0  1  Y  N  N  30.280  -16.848  12.678  -5.567  -3.043   0.655  C32   GWQ  27  
GWQ  C33  C28  C    0  1  Y  N  N  29.846  -16.159  13.768  -5.253  -3.468  -0.590  C33   GWQ  28  
GWQ  C34  C29  C    0  1  Y  N  N  28.469  -15.599  13.818  -4.139  -2.944  -1.286  C34   GWQ  29  
GWQ  C35  C30  C    0  1  Y  N  N  28.006  -14.935  14.846  -3.792  -3.379  -2.572  C35   GWQ  30  
GWQ  C36  C31  C    0  1  Y  N  N  26.653  -14.419  14.816  -2.701  -2.813  -3.174  C36   GWQ  31  
GWQ  C37  C32  C    0  1  Y  N  N  25.848  -14.586  13.744  -1.968  -1.835  -2.513  C37   GWQ  32  
GWQ  C38  C33  C    0  1  Y  N  N  27.642  -15.804  12.654  -3.339  -1.948  -0.676  C38   GWQ  33  
GWQ  C41  C34  C    0  1  Y  N  N  23.958  -17.192   8.606   0.051   1.357   2.197  C41   GWQ  34  
GWQ  C42  C35  C    0  1  Y  N  N  23.614  -17.223   7.304   0.383   2.490   2.930  C42   GWQ  35  
GWQ  C43  C36  C    0  1  Y  N  N  24.013  -16.178   6.396  -0.182   3.697   2.619  C43   GWQ  36  
GWQ  C44  C37  C    0  1  Y  N  N  24.729  -15.172   6.797  -1.093   3.749   1.554  C44   GWQ  37  
GWQ  C45  C38  C    0  1  Y  N  N  25.135  -15.097   8.176  -1.383   2.550   0.860  C45   GWQ  38  
GWQ  C46  C39  C    0  1  Y  N  N  25.161  -14.060   5.909  -1.722   4.950   1.160  C46   GWQ  39  
GWQ  C47  C40  C    0  1  Y  N  N  25.919  -13.035   6.391  -2.608   4.974   0.137  C47   GWQ  40  
GWQ  C48  C41  C    0  1  Y  N  N  26.310  -12.990   7.814  -2.937   3.800  -0.577  C48   GWQ  41  
GWQ  C49  C42  C    0  1  Y  N  N  25.868  -14.083   8.646  -2.323   2.574  -0.227  C49   GWQ  42  
GWQ  C53  C43  C    0  1  Y  N  N  26.992  -13.059  10.543  -3.466   1.456  -1.873  C53   GWQ  43  
GWQ  N01  N1   N    0  1  N  N  N  15.454  -16.345  17.452  10.555   0.985  -0.580  N01   GWQ  44  
GWQ  N09  N2   N    0  1  Y  N  N  20.093  -15.981  14.279   4.810   0.148  -1.172  N09   GWQ  45  
GWQ  N12  N3   N    0  1  Y  N  N  21.097  -18.518  14.647   4.605  -1.671   0.951  N12   GWQ  46  
GWQ  N17  N4   N    1  1  Y  N  N  23.767  -14.887  11.485   0.059   0.414  -1.344  N17   GWQ  47  
GWQ  N22  N5   N    1  1  Y  N  N  24.720  -17.374  11.815  -0.134  -1.322   0.756  N22   GWQ  48  
GWQ  N26  N6   N    1  1  Y  N  N  27.222  -16.658  10.495  -2.941  -0.570   1.222  N26   GWQ  49  
GWQ  N39  N7   N    1  1  Y  N  N  26.337  -15.321  12.642  -2.301  -1.429  -1.299  N39   GWQ  50  
GWQ  N40  N8   N    1  1  Y  N  N  24.735  -16.108   9.046  -0.807   1.418   1.191  N40   GWQ  51  
GWQ  N50  N9   N    1  1  Y  N  N  26.206  -14.094   9.988  -2.595   1.464  -0.877  N50   GWQ  52  
GWQ  RU1  RU1  RU  -4  0  N  N  N  25.470  -15.758  10.878  -1.471  -0.034  -0.074  RU21  GWQ  53  
GWQ  H1   H1   H    0  1  N  N  N  27.370  -11.221   7.701  -4.355   4.709  -1.933  H1    GWQ  54  
GWQ  H2   H2   H    0  1  N  N  N  27.981  -11.235  10.139  -4.828   2.585  -3.082  H2    GWQ  55  
GWQ  H3   H3   H    0  1  N  N  N  20.479  -13.819  13.159   3.380   1.171  -3.083  H3    GWQ  56  
GWQ  H4   H4   H    0  1  N  N  N  21.805  -12.159  11.675   1.242   2.015  -4.017  H4    GWQ  57  
GWQ  H5   H5   H    0  1  N  N  N  17.512  -19.342  17.297   9.033  -1.261   1.553  H5    GWQ  58  
GWQ  H6   H6   H    0  1  N  N  N  19.598  -20.091  16.279   6.899  -2.276   2.107  H6    GWQ  59  
GWQ  H7   H7   H    0  1  N  N  N  17.892  -15.438  15.518   7.268   1.012  -1.625  H7    GWQ  60  
GWQ  H8   H8   H    0  1  N  N  N  23.898  -12.893  10.645  -0.858   1.563  -2.818  H8    GWQ  61  
GWQ  H9   H9   H    0  1  N  N  N  26.252  -18.859  11.438  -1.296  -2.470   2.047  H9    GWQ  62  
GWQ  H10  H10  H    0  1  N  N  N  25.151  -20.552  12.800   0.615  -3.756   2.909  H10   GWQ  63  
GWQ  H11  H11  H    0  1  N  N  N  22.938  -19.977  13.988   2.907  -3.198   2.134  H11   GWQ  64  
GWQ  H12  H12  H    0  1  N  N  N  26.959  -17.467   8.491  -2.595   0.621   2.893  H12   GWQ  65  
GWQ  H13  H13  H    0  1  N  N  N  29.199  -18.410   8.448  -4.498  -0.286   4.157  H13   GWQ  66  
GWQ  H14  H14  H    0  1  N  N  N  30.749  -18.084  10.377  -5.934  -2.015   3.145  H14   GWQ  67  
GWQ  H15  H15  H    0  1  N  N  N  31.279  -17.258  12.666  -6.428  -3.465   1.158  H15   GWQ  68  
GWQ  H16  H16  H    0  1  N  N  N  30.510  -16.017  14.608  -5.867  -4.224  -1.063  H16   GWQ  69  
GWQ  H17  H17  H    0  1  N  N  N  28.630  -14.772  15.713  -4.368  -4.138  -3.072  H17   GWQ  70  
GWQ  H18  H18  H    0  1  N  N  N  26.277  -13.885  15.676  -2.407  -3.127  -4.165  H18   GWQ  71  
GWQ  H19  H19  H    0  1  N  N  N  24.853  -14.167  13.730  -1.109  -1.395  -3.003  H19   GWQ  72  
GWQ  H20  H20  H    0  1  N  N  N  23.648  -17.972   9.286   0.505   0.408   2.451  H20   GWQ  73  
GWQ  H21  H21  H    0  1  N  N  N  23.026  -18.049   6.933   1.087   2.416   3.745  H21   GWQ  74  
GWQ  H22  H22  H    0  1  N  N  N  23.710  -16.233   5.361   0.067   4.584   3.176  H22   GWQ  75  
GWQ  H23  H23  H    0  1  N  N  N  24.870  -14.065   4.869  -1.493   5.869   1.684  H23   GWQ  76  
GWQ  H24  H24  H    0  1  N  N  N  26.237  -12.247   5.725  -3.071   5.912  -0.141  H24   GWQ  77  
GWQ  H25  H25  H    0  1  N  N  N  27.269  -13.075  11.587  -3.678   0.527  -2.386  H25   GWQ  78  
#   #
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
GWQ  C46  C47  DOUB  Y  N   1  
GWQ  C46  C44  SING  Y  N   2  
GWQ  C47  C48  SING  Y  N   3  
GWQ  C43  C44  DOUB  Y  N   4  
GWQ  C43  C42  SING  Y  N   5  
GWQ  C44  C45  SING  Y  N   6  
GWQ  C42  C41  DOUB  Y  N   7  
GWQ  C48  C51  DOUB  Y  N   8  
GWQ  C48  C49  SING  Y  N   9  
GWQ  C45  C49  SING  Y  N  10  
GWQ  C45  N40  DOUB  Y  N  11  
GWQ  C51  C52  SING  Y  N  12  
GWQ  C41  N40  SING  Y  N  13  
GWQ  C49  N50  DOUB  Y  N  14  
GWQ  N40  RU1  SING  N  N  15  
GWQ  C28  C27  DOUB  Y  N  16  
GWQ  C28  C29  SING  Y  N  17  
GWQ  C27  N26  SING  Y  N  18  
GWQ  C52  C53  DOUB  Y  N  19  
GWQ  N50  C53  SING  Y  N  20  
GWQ  N50  RU1  SING  N  N  21  
GWQ  C29  C31  DOUB  Y  N  22  
GWQ  N26  RU1  SING  N  N  23  
GWQ  N26  C30  DOUB  Y  N  24  
GWQ  RU1  N17  SING  N  N  25  
GWQ  RU1  N22  SING  N  N  26  
GWQ  RU1  N39  SING  N  N  27  
GWQ  C16  N17  DOUB  Y  N  28  
GWQ  C16  C15  SING  Y  N  29  
GWQ  N17  C18  SING  Y  N  30  
GWQ  C31  C30  SING  Y  N  31  
GWQ  C31  C32  SING  Y  N  32  
GWQ  C30  C38  SING  Y  N  33  
GWQ  N22  C23  DOUB  Y  N  34  
GWQ  N22  C19  SING  Y  N  35  
GWQ  C15  C14  DOUB  Y  N  36  
GWQ  C23  C24  SING  Y  N  37  
GWQ  C18  C19  DOUB  Y  N  38  
GWQ  C18  C13  SING  Y  N  39  
GWQ  C19  C20  SING  Y  N  40  
GWQ  N39  C38  DOUB  Y  N  41  
GWQ  N39  C37  SING  Y  N  42  
GWQ  C38  C34  SING  Y  N  43  
GWQ  C32  C33  DOUB  Y  N  44  
GWQ  C24  C25  DOUB  Y  N  45  
GWQ  C14  C13  SING  Y  N  46  
GWQ  C13  C10  DOUB  Y  N  47  
GWQ  C20  C25  SING  Y  N  48  
GWQ  C20  C11  DOUB  Y  N  49  
GWQ  C10  C11  SING  Y  N  50  
GWQ  C10  N09  SING  Y  N  51  
GWQ  C37  C36  DOUB  Y  N  52  
GWQ  C33  C34  SING  Y  N  53  
GWQ  C34  C35  DOUB  Y  N  54  
GWQ  C11  N12  SING  Y  N  55  
GWQ  N09  C07  DOUB  Y  N  56  
GWQ  N12  C08  DOUB  Y  N  57  
GWQ  C36  C35  SING  Y  N  58  
GWQ  C07  C08  SING  Y  N  59  
GWQ  C07  C06  SING  Y  N  60  
GWQ  C08  C05  SING  Y  N  61  
GWQ  C06  C03  DOUB  Y  N  62  
GWQ  C05  C04  DOUB  Y  N  63  
GWQ  C03  C04  SING  Y  N  64  
GWQ  C03  C02  SING  N  N  65  
GWQ  C02  N01  TRIP  N  N  66  
GWQ  C51  H1   SING  N  N  67  
GWQ  C52  H2   SING  N  N  68  
GWQ  C14  H3   SING  N  N  69  
GWQ  C15  H4   SING  N  N  70  
GWQ  C04  H5   SING  N  N  71  
GWQ  C05  H6   SING  N  N  72  
GWQ  C06  H7   SING  N  N  73  
GWQ  C16  H8   SING  N  N  74  
GWQ  C23  H9   SING  N  N  75  
GWQ  C24  H10  SING  N  N  76  
GWQ  C25  H11  SING  N  N  77  
GWQ  C27  H12  SING  N  N  78  
GWQ  C28  H13  SING  N  N  79  
GWQ  C29  H14  SING  N  N  80  
GWQ  C32  H15  SING  N  N  81  
GWQ  C33  H16  SING  N  N  82  
GWQ  C35  H17  SING  N  N  83  
GWQ  C36  H18  SING  N  N  84  
GWQ  C37  H19  SING  N  N  85  
GWQ  C41  H20  SING  N  N  86  
GWQ  C42  H21  SING  N  N  87  
GWQ  C43  H22  SING  N  N  88  
GWQ  C46  H23  SING  N  N  89  
GWQ  C47  H24  SING  N  N  90  
GWQ  C53  H25  SING  N  N  91  
#   #
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
GWQ  InChI             InChI                 1.03   "InChI=1S/C19H9N5.2C12H8N2.Ru/c20-10-11-5-6-14-15(9-11)24-19-13-4-2-8-22-17(13)16-12(18(19)23-14)3-1-7-21-16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-9H;2*1-8H;/q;;;+2"  
GWQ  InChIKey          InChI                 1.03   BPUYGOQCFHGENR-UHFFFAOYSA-N  
GWQ  SMILES_CANONICAL  CACTVS                3.385  "N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru-4]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2c1"  
GWQ  SMILES            CACTVS                3.385  "N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru-4]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2c1"  
GWQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc2ccc3ccc[n+]4c3c2[n+](c1)[Ru-4]456([n+]7cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc1c1c2nc2ccc(cc2n1)C#N"  
GWQ  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc2ccc3ccc[n+]4c3c2[n+](c1)[Ru-4]456([n+]7cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc1c1c2nc2ccc(cc2n1)C#N"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GWQ  "Create component"  2018-10-12  RCSB  
GWQ  "Initial release"   2019-10-30  RCSB  
##
