data_DRB
# 
_chem_comp.id                                    DRB 
_chem_comp.name                                  
;DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C50 H57 N7 O Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-10-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        873.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DRB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QMQ 
_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 
DRB RU   RU   RU 2 0 N N N 9.287  -0.114 16.490 -5.096  -0.200 0.034  RU   DRB 1   
DRB N2   N2   N  0 1 N N N 9.896  -0.277 18.426 -6.020  0.745  -1.512 N2   DRB 2   
DRB C3   C3   C  0 1 N N N 9.167  -0.729 19.440 -5.470  1.327  -2.654 C3   DRB 3   
DRB C4   C4   C  0 1 N N N 9.680  -0.821 20.751 -6.249  1.908  -3.575 C4   DRB 4   
DRB C5   C5   C  0 1 N N N 10.977 -0.421 20.954 -7.696  1.934  -3.380 C5   DRB 5   
DRB C6   C6   C  0 1 N N N 11.734 0.045  19.915 -8.233  1.375  -2.275 C6   DRB 6   
DRB C7   C7   C  0 1 N N N 11.199 0.124  18.625 -7.396  0.753  -1.292 C7   DRB 7   
DRB C8   C8   C  0 1 N N N 11.884 0.596  17.456 -7.888  0.162  -0.142 C8   DRB 8   
DRB C9   C9   C  0 1 N N N 13.173 1.032  17.467 -9.284  0.115  0.182  C9   DRB 9   
DRB C10  C10  C  0 1 N N N 13.758 1.479  16.297 -9.705  -0.484 1.316  C10  DRB 10  
DRB C11  C11  C  0 1 N N N 13.047 1.480  15.128 -8.732  -1.088 2.222  C11  DRB 11  
DRB C12  C12  C  0 1 N N N 11.751 1.031  15.139 -7.430  -1.039 1.917  C12  DRB 12  
DRB N13  N13  N  0 1 N N N 11.173 0.588  16.298 -6.988  -0.422 0.747  N13  DRB 13  
DRB N14  N14  N  0 1 N N N 7.377  -0.732 16.812 -4.797  1.552  1.022  N14  DRB 14  
DRB C15  C15  C  0 1 N N N 6.879  -1.979 16.713 -5.635  2.231  1.906  C15  DRB 15  
DRB C16  C16  C  0 1 N N N 5.523  -2.240 16.945 -5.256  3.383  2.470  C16  DRB 16  
DRB C17  C17  C  0 1 N N N 4.707  -1.255 17.267 -3.943  3.940  2.155  C17  DRB 17  
DRB C18  C18  C  0 1 N N N 5.203  0.043  17.368 -3.128  3.290  1.298  C18  DRB 18  
DRB C19  C19  C  0 1 N N N 6.533  0.348  17.155 -3.539  2.055  0.694  C19  DRB 19  
DRB C20  C20  C  0 1 N N N 7.149  1.665  17.222 -2.749  1.347  -0.191 C20  DRB 20  
DRB C21  C21  C  0 1 N N N 6.470  2.883  17.527 -1.437  1.767  -0.590 C21  DRB 21  
DRB C22  C22  C  0 1 N N N 7.110  4.056  17.568 -0.718  1.036  -1.469 C22  DRB 22  
DRB C23  C23  C  0 1 N N N 8.468  4.082  17.291 -1.280  -0.194 -2.020 C23  DRB 23  
DRB C24  C24  C  0 1 N N N 9.191  2.890  16.980 -2.501  -0.587 -1.641 C24  DRB 24  
DRB N25  N25  N  0 1 N N N 8.493  1.716  16.953 -3.244  0.162  -0.729 N25  DRB 25  
DRB N26  N26  N  0 1 N N N 9.976  -1.939 15.905 -4.316  -1.269 1.580  N26  DRB 26  
DRB C27  C27  C  0 1 N N N 10.534 -2.847 16.691 -3.885  -0.831 2.831  C27  DRB 27  
DRB C28  C28  C  0 1 N N N 11.003 -4.071 16.194 -3.396  -1.691 3.733  C28  DRB 28  
DRB C29  C29  C  0 1 N N N 10.868 -4.304 14.845 -3.316  -3.110 3.398  C29  DRB 29  
DRB C30  C30  C  0 1 N N N 10.295 -3.376 14.028 -3.730  -3.540 2.187  C30  DRB 30  
DRB C31  C31  C  0 1 N N N 9.837  -2.170 14.551 -4.249  -2.614 1.222  C31  DRB 31  
DRB C32  C32  C  0 1 N N N 9.209  -1.112 13.802 -4.679  -2.988 -0.036 C32  DRB 32  
DRB C33  C33  C  0 1 N N N 8.987  -1.162 12.455 -4.643  -4.342 -0.510 C33  DRB 33  
DRB C34  C34  C  0 1 N N N 8.371  -0.098 11.806 -5.078  -4.648 -1.750 C34  DRB 34  
DRB C35  C35  C  0 1 N N N 7.985  1.005  12.521 -5.593  -3.593 -2.620 C35  DRB 35  
DRB C36  C36  C  0 1 N N N 8.222  1.031  13.875 -5.624  -2.331 -2.175 C36  DRB 36  
DRB N37  N37  N  0 1 N N N 8.834  -0.016 14.513 -5.173  -2.009 -0.896 N37  DRB 37  
DRB C38  C38  C  0 1 N N N 3.260  -1.559 17.480 -3.499  5.235  2.783  C38  DRB 38  
DRB C39  C39  C  0 1 N N N 6.363  5.320  17.893 0.659   1.489  -1.879 C39  DRB 39  
DRB C40  C40  C  0 1 N N N 5.589  6.021  16.730 1.705   0.794  -1.005 C40  DRB 40  
DRB C41  C41  C  0 1 N N N 4.146  5.478  16.595 3.104   1.254  -1.421 C41  DRB 41  
DRB C42  C42  C  0 1 N N N 3.505  5.401  17.993 4.150   0.559  -0.547 C42  DRB 42  
DRB C43  C43  C  0 1 N N N 2.309  6.277  18.133 5.549   1.019  -0.963 C43  DRB 43  
DRB C44  C44  C  0 1 N N N 1.667  6.606  19.502 6.595   0.324  -0.089 C44  DRB 44  
DRB C45  C45  C  0 1 N N N 0.158  6.862  19.341 7.994   0.784  -0.505 C45  DRB 45  
DRB C46  C46  C  0 1 N N N -0.447 7.319  20.689 9.040   0.089  0.369  C46  DRB 46  
DRB O47  O47  O  0 1 N N N -0.214 9.583  19.933 10.550  1.342  -0.944 O47  DRB 47  
DRB C48  C48  C  0 1 N N N -0.201 8.830  20.898 10.418  0.542  -0.041 C48  DRB 48  
DRB N49  N49  N  0 1 N N N 0.024  9.373  22.262 11.503  0.059  0.595  N49  DRB 49  
DRB C50  C50  C  0 1 N N N 1.515  13.483 23.154 14.343  -1.980 0.628  C50  DRB 50  
DRB C51  C51  C  0 1 N N N 0.034  13.050 23.543 13.854  -1.128 1.800  C51  DRB 51  
DRB C52  C52  C  0 1 N N N -0.117 11.489 23.630 13.803  0.342  1.377  C52  DRB 52  
DRB C53  C53  C  0 1 N N N 0.231  10.875 22.239 12.842  0.499  0.196  C53  DRB 53  
DRB C54  C54  C  0 1 N N N 1.706  11.259 21.857 13.331  -0.354 -0.976 C54  DRB 54  
DRB C55  C55  C  0 1 N N N 2.729  10.711 22.947 14.730  0.106  -1.393 C55  DRB 55  
DRB C56  C56  C  0 1 N N N 2.360  11.349 24.357 15.691  -0.051 -0.212 C56  DRB 56  
DRB C57  C57  C  0 1 N N N 2.449  12.952 24.277 15.742  -1.520 0.211  C57  DRB 57  
DRB C58  C58  C  0 1 N N N 1.862  12.828 21.746 13.383  -1.823 -0.553 C58  DRB 58  
DRB C59  C59  C  0 1 N N N 0.884  10.951 24.746 15.202  0.801  0.960  C59  DRB 59  
DRB H3   H3   H  0 1 N N N 8.134  -1.028 19.193 -4.398  1.309  -2.797 H3   DRB 60  
DRB H4   H4   H  0 1 N N N 9.081  -1.196 21.597 -5.810  2.352  -4.455 H4   DRB 61  
DRB H5   H5   H  0 1 N N N 11.416 -0.474 21.964 -8.334  2.398  -4.117 H5   DRB 62  
DRB H6   H6   H  0 1 N N N 12.772 0.356  20.116 -9.305  1.396  -2.131 H6   DRB 63  
DRB H9   H9   H  0 1 N N N 13.737 1.023  18.414 -10.005 0.563  -0.487 H9   DRB 64  
DRB H10  H10  H  0 1 N N N 14.801 1.837  16.296 -10.758 -0.516 1.552  H10  DRB 65  
DRB H11  H11  H  0 1 N N N 13.510 1.836  14.192 -9.059  -1.571 3.130  H11  DRB 66  
DRB H12  H12  H  0 1 N N N 11.166 1.026  14.203 -6.708  -1.487 2.588  H12  DRB 67  
DRB H15  H15  H  0 1 N N N 7.580  -2.785 16.442 -6.608  1.818  2.140  H15  DRB 68  
DRB H16  H16  H  0 1 N N N 5.085  -3.249 16.872 -5.915  3.897  3.153  H16  DRB 69  
DRB H18  H18  H  0 1 N N N 4.513  0.863  17.627 -2.156  3.703  1.065  H18  DRB 70  
DRB H21  H21  H  0 1 N N N 5.389  2.919  17.743 -1.019  2.678  -0.183 H21  DRB 71  
DRB H23  H23  H  0 1 N N N 8.977  5.059  17.318 -0.716  -0.782 -2.728 H23  DRB 72  
DRB H24  H24  H  0 1 N N N 10.272 2.876  16.763 -2.920  -1.497 -2.048 H24  DRB 73  
DRB H27  H27  H  0 1 N N N 10.608 -2.583 17.759 -3.945  0.222  3.077  H27  DRB 74  
DRB H28  H28  H  0 1 N N N 11.465 -4.830 16.846 -3.065  -1.339 4.697  H28  DRB 75  
DRB H29  H29  H  0 1 N N N 11.225 -5.252 14.410 -2.927  -3.815 4.117  H29  DRB 76  
DRB H30  H30  H  0 1 N N N 10.202 -3.599 12.951 -3.669  -4.591 1.942  H30  DRB 77  
DRB H33  H33  H  0 1 N N N 9.303  -2.057 11.894 -4.263  -5.124 0.132  H33  DRB 78  
DRB H34  H34  H  0 1 N N N 8.187  -0.129 10.718 -5.046  -5.669 -2.098 H34  DRB 79  
DRB H35  H35  H  0 1 N N N 7.493  1.854  12.017 -5.943  -3.828 -3.612 H35  DRB 80  
DRB H36  H36  H  0 1 N N N 7.914  1.912  14.462 -6.005  -1.548 -2.818 H36  DRB 81  
DRB H383 3H38 H  0 0 N N N 2.570  -0.726 17.752 -2.414  5.234  2.890  H383 DRB 82  
DRB H382 2H38 H  0 0 N N N 2.863  -2.074 16.574 -3.960  5.339  3.766  H382 DRB 83  
DRB H381 1H38 H  0 0 N N N 3.170  -2.365 18.244 -3.801  6.069  2.150  H381 DRB 84  
DRB H392 2H39 H  0 0 N N N 5.662  5.126  18.738 0.739   2.568  -1.752 H392 DRB 85  
DRB H391 1H39 H  0 0 N N N 7.061  6.050  18.363 0.830   1.231  -2.924 H391 DRB 86  
DRB H402 2H40 H  0 0 N N N 5.597  7.129  16.846 1.625   -0.286 -1.131 H402 DRB 87  
DRB H401 1H40 H  0 0 N N N 6.144  5.943  15.766 1.534   1.052  0.041  H401 DRB 88  
DRB H412 2H41 H  0 0 N N N 3.533  6.074  15.879 3.184   2.334  -1.295 H412 DRB 89  
DRB H411 1H41 H  0 0 N N N 4.108  4.502  16.056 3.275   0.996  -2.466 H411 DRB 90  
DRB H422 2H42 H  0 0 N N N 3.260  4.346  18.261 4.070   -0.520 -0.673 H422 DRB 91  
DRB H421 1H42 H  0 0 N N N 4.255  5.621  18.787 3.979   0.817  0.498  H421 DRB 92  
DRB H432 2H43 H  0 0 N N N 2.542  7.245  17.631 5.629   2.099  -0.837 H432 DRB 93  
DRB H431 1H43 H  0 0 N N N 1.508  5.857  17.479 5.720   0.761  -2.008 H431 DRB 94  
DRB H442 2H44 H  0 0 N N N 1.875  5.814  20.258 6.515   -0.755 -0.215 H442 DRB 95  
DRB H441 1H44 H  0 0 N N N 2.180  7.457  20.007 6.424   0.582  0.956  H441 DRB 96  
DRB H452 2H45 H  0 0 N N N -0.058 7.584  18.519 8.074   1.864  -0.379 H452 DRB 97  
DRB H451 1H45 H  0 0 N N N -0.374 5.975  18.922 8.165   0.527  -1.551 H451 DRB 98  
DRB H462 2H46 H  0 0 N N N -1.527 7.057  20.770 8.960   -0.990 0.243  H462 DRB 99  
DRB H461 1H46 H  0 0 N N N -0.066 6.712  21.543 8.869   0.347  1.414  H461 DRB 100 
DRB H49  H49  H  0 1 N N N 0.034  8.792  23.100 11.398  -0.581 1.317  H49  DRB 101 
DRB H50  H50  H  0 1 N N N 1.635  14.587 23.065 14.380  -3.027 0.930  H50  DRB 102 
DRB H512 2H51 H  0 0 N N N -0.297 13.542 24.487 12.858  -1.455 2.097  H512 DRB 103 
DRB H511 1H51 H  0 0 N N N -0.713 13.491 22.843 14.539  -1.240 2.641  H511 DRB 104 
DRB H52  H52  H  0 1 N N N -1.159 11.200 23.901 13.455  0.949  2.212  H52  DRB 105 
DRB H53  H53  H  0 1 N N N -0.449 11.289 21.458 12.806  1.546  -0.106 H53  DRB 106 
DRB H54  H54  H  0 1 N N N 1.933  10.793 20.869 12.647  -0.242 -1.817 H54  DRB 107 
DRB H552 2H55 H  0 0 N N N 2.763  9.597  22.978 15.078  -0.501 -2.228 H552 DRB 108 
DRB H551 1H55 H  0 0 N N N 3.792  10.889 22.662 14.694  1.153  -1.695 H551 DRB 109 
DRB H56  H56  H  0 1 N N N 3.078  10.968 25.120 16.687  0.276  -0.509 H56  DRB 110 
DRB H572 2H57 H  0 0 N N N 3.498  13.305 24.148 16.090  -2.128 -0.624 H572 DRB 111 
DRB H571 1H57 H  0 0 N N N 2.233  13.431 25.260 16.426  -1.632 1.052  H571 DRB 112 
DRB H582 2H58 H  0 0 N N N 1.253  13.257 20.916 12.386  -2.150 -0.256 H582 DRB 113 
DRB H581 1H58 H  0 0 N N N 2.868  13.129 21.373 13.731  -2.430 -1.388 H581 DRB 114 
DRB H592 2H59 H  0 0 N N N 0.606  11.302 25.767 15.886  0.689  1.801  H592 DRB 115 
DRB H591 1H59 H  0 0 N N N 0.773  9.855  24.920 15.165  1.848  0.658  H591 DRB 116 
# 
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 
DRB RU  N2   SING N N 1   
DRB RU  N13  SING N N 2   
DRB RU  N14  SING N N 3   
DRB RU  N25  SING N N 4   
DRB RU  N26  SING N N 5   
DRB RU  N37  SING N N 6   
DRB N2  C3   SING N N 7   
DRB N2  C7   SING N N 8   
DRB C3  C4   DOUB N N 9   
DRB C3  H3   SING N N 10  
DRB C4  C5   SING N N 11  
DRB C4  H4   SING N N 12  
DRB C5  C6   DOUB N N 13  
DRB C5  H5   SING N N 14  
DRB C6  C7   SING N N 15  
DRB C6  H6   SING N N 16  
DRB C7  C8   DOUB N N 17  
DRB C8  C9   SING N N 18  
DRB C8  N13  SING N N 19  
DRB C9  C10  DOUB N N 20  
DRB C9  H9   SING N N 21  
DRB C10 C11  SING N N 22  
DRB C10 H10  SING N N 23  
DRB C11 C12  DOUB N N 24  
DRB C11 H11  SING N N 25  
DRB C12 N13  SING N N 26  
DRB C12 H12  SING N N 27  
DRB N14 C15  SING N N 28  
DRB N14 C19  SING N N 29  
DRB C15 C16  DOUB N N 30  
DRB C15 H15  SING N N 31  
DRB C16 C17  SING N N 32  
DRB C16 H16  SING N N 33  
DRB C17 C18  DOUB N N 34  
DRB C17 C38  SING N N 35  
DRB C18 C19  SING N N 36  
DRB C18 H18  SING N N 37  
DRB C19 C20  DOUB N N 38  
DRB C20 C21  SING N N 39  
DRB C20 N25  SING N N 40  
DRB C21 C22  DOUB N N 41  
DRB C21 H21  SING N N 42  
DRB C22 C23  SING N N 43  
DRB C22 C39  SING N N 44  
DRB C23 C24  DOUB N N 45  
DRB C23 H23  SING N N 46  
DRB C24 N25  SING N N 47  
DRB C24 H24  SING N N 48  
DRB N26 C27  SING N N 49  
DRB N26 C31  SING N N 50  
DRB C27 C28  DOUB N N 51  
DRB C27 H27  SING N N 52  
DRB C28 C29  SING N N 53  
DRB C28 H28  SING N N 54  
DRB C29 C30  DOUB N N 55  
DRB C29 H29  SING N N 56  
DRB C30 C31  SING N N 57  
DRB C30 H30  SING N N 58  
DRB C31 C32  DOUB N N 59  
DRB C32 C33  SING N N 60  
DRB C32 N37  SING N N 61  
DRB C33 C34  DOUB N N 62  
DRB C33 H33  SING N N 63  
DRB C34 C35  SING N N 64  
DRB C34 H34  SING N N 65  
DRB C35 C36  DOUB N N 66  
DRB C35 H35  SING N N 67  
DRB C36 N37  SING N N 68  
DRB C36 H36  SING N N 69  
DRB C38 H383 SING N N 70  
DRB C38 H382 SING N N 71  
DRB C38 H381 SING N N 72  
DRB C39 C40  SING N N 73  
DRB C39 H392 SING N N 74  
DRB C39 H391 SING N N 75  
DRB C40 C41  SING N N 76  
DRB C40 H402 SING N N 77  
DRB C40 H401 SING N N 78  
DRB C41 C42  SING N N 79  
DRB C41 H412 SING N N 80  
DRB C41 H411 SING N N 81  
DRB C42 C43  SING N N 82  
DRB C42 H422 SING N N 83  
DRB C42 H421 SING N N 84  
DRB C43 C44  SING N N 85  
DRB C43 H432 SING N N 86  
DRB C43 H431 SING N N 87  
DRB C44 C45  SING N N 88  
DRB C44 H442 SING N N 89  
DRB C44 H441 SING N N 90  
DRB C45 C46  SING N N 91  
DRB C45 H452 SING N N 92  
DRB C45 H451 SING N N 93  
DRB C46 C48  SING N N 94  
DRB C46 H462 SING N N 95  
DRB C46 H461 SING N N 96  
DRB O47 C48  DOUB N N 97  
DRB C48 N49  SING N N 98  
DRB N49 C53  SING N N 99  
DRB N49 H49  SING N N 100 
DRB C50 C51  SING N N 101 
DRB C50 C57  SING N N 102 
DRB C50 C58  SING N N 103 
DRB C50 H50  SING N N 104 
DRB C51 C52  SING N N 105 
DRB C51 H512 SING N N 106 
DRB C51 H511 SING N N 107 
DRB C52 C53  SING N N 108 
DRB C52 C59  SING N N 109 
DRB C52 H52  SING N N 110 
DRB C53 C54  SING N N 111 
DRB C53 H53  SING N N 112 
DRB C54 C55  SING N N 113 
DRB C54 C58  SING N N 114 
DRB C54 H54  SING N N 115 
DRB C55 C56  SING N N 116 
DRB C55 H552 SING N N 117 
DRB C55 H551 SING N N 118 
DRB C56 C57  SING N N 119 
DRB C56 C59  SING N N 120 
DRB C56 H56  SING N N 121 
DRB C57 H572 SING N N 122 
DRB C57 H571 SING N N 123 
DRB C58 H582 SING N N 124 
DRB C58 H581 SING N N 125 
DRB C59 H592 SING N N 126 
DRB C59 H591 SING N N 127 
# 
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 
DRB SMILES           ACDLabs              10.04 O=C(NC3C1CC2CC(C1)CC3C2)CCCCCCCCc%12cc%11c4n(ccc(c4)C)[Ru+2]7%10(n5ccccc5c6ccccn67)(n8ccccc8c9ccccn9%10)n%11cc%12 
DRB InChI            InChI                1.02b 
;InChI=1/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q3*-2;+8/b28-27-;2*10-9-;/t23-,24+,25-,26+,30-;;;/f/h33H;;;/rC50H57N7ORu/c1-37-22-28-56-47(30-37)48-36-38(16-6-4-2-3-5-7-21-49(58)51-50-41-32-39-31-40(34-41)35-42(50)33-39)23-29-57(48)59(56,52-24-12-8-17-43(52)44-18-9-13-25-53(44)59)54-26-14-10-19-45(54)46-20-11-15-27-55(46)59/h8-15,17-20,22-30,36,39-42,50H,2-7,16,21,31-35H2,1H3,(H,51,58)/q+2/t39-,40+,41-,42+,50-/f/h51H
;
DRB InChIKey         InChI                1.02b IGSCYCAKHRXAKK-OAFDOACYDF 
DRB SMILES_CANONICAL CACTVS               3.341 CC1=CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(C5)CC4C6)C=CN3[Ru++]78(N9C=CC=CC9=C%10C=CC=CN7%10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C=C1 
DRB SMILES           CACTVS               3.341 CC1=CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(C5)CC4C6)C=CN3[Ru++]78(N9C=CC=CC9=C%10C=CC=CN7%10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C=C1 
DRB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CC2=C3C=C(C=CN3[Ru+2]45(N2C=C1)(N6C=CC=CC6=C7N4C=CC=C7)N8C=CC=CC8=C9N5C=CC=C9)CCCCCCCCC(=O)NC1C2CC3CC(C2)CC1C3 
DRB SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CC2=C3C=C(C=CN3[Ru+2]45(N2C=C1)(N6C=CC=CC6=C7N4C=CC=C7)N8C=CC=CC8=C9N5C=CC=C9)CCCCCCCCC(=O)NC1C2CC3CC(C2)CC1C3 
# 
_pdbx_chem_comp_identifier.comp_id           DRB 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "bis[1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~][9-(4'-methyl-1H,1'H-2,2'-bipyridin-4-yl-kappa~2~N~1~,N~1'~)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]nonanamidato(2-)]ruthenium(2+)" 
# 
