data_LRB
# 
_chem_comp.id                                    LRB 
_chem_comp.name                                  
;LAMBDA-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                     LRB 
_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 
LRB RU   RU   RU 2 0 N N N 8.901  -0.327 16.597 -5.096  -0.200 0.034  RU   LRB 1   
LRB N2   N2   N  0 1 N N N 10.367 -0.224 18.000 -6.020  0.745  -1.512 N2   LRB 2   
LRB C3   C3   C  0 1 N N N 10.629 0.816  18.764 -5.470  1.327  -2.654 C3   LRB 3   
LRB C4   C4   C  0 1 N N N 11.655 0.794  19.713 -6.249  1.908  -3.575 C4   LRB 4   
LRB C5   C5   C  0 1 N N N 12.406 -0.342 19.834 -7.696  1.934  -3.380 C5   LRB 5   
LRB C6   C6   C  0 1 N N N 12.148 -1.421 19.051 -8.233  1.375  -2.275 C6   LRB 6   
LRB C7   C7   C  0 1 N N N 11.117 -1.378 18.114 -7.396  0.753  -1.292 C7   LRB 7   
LRB C8   C8   C  0 1 N N N 10.751 -2.442 17.239 -7.888  0.162  -0.142 C8   LRB 8   
LRB C9   C9   C  0 1 N N N 11.386 -3.651 17.223 -9.284  0.115  0.182  C9   LRB 9   
LRB C10  C10  C  0 1 N N N 10.971 -4.633 16.343 -9.705  -0.484 1.316  C10  LRB 10  
LRB C11  C11  C  0 1 N N N 9.918  -4.392 15.496 -8.732  -1.088 2.222  C11  LRB 11  
LRB C12  C12  C  0 1 N N N 9.296  -3.165 15.536 -7.430  -1.039 1.917  C12  LRB 12  
LRB N13  N13  N  0 1 N N N 9.706  -2.194 16.406 -6.988  -0.422 0.747  N13  LRB 13  
LRB N14  N14  N  0 1 N N N 7.651  -0.812 18.116 -4.797  1.552  1.022  N14  LRB 14  
LRB C15  C15  C  0 1 N N N 7.484  -2.032 18.632 -5.635  2.231  1.906  C15  LRB 15  
LRB C16  C16  C  0 1 N N N 6.639  -2.297 19.716 -5.256  3.383  2.470  C16  LRB 16  
LRB C17  C17  C  0 1 N N N 5.957  -1.290 20.260 -3.943  3.940  2.155  C17  LRB 17  
LRB C18  C18  C  0 1 N N N 6.109  0.015  19.739 -3.128  3.290  1.298  C18  LRB 18  
LRB C19  C19  C  0 1 N N N 6.968  0.256  18.647 -3.539  2.055  0.694  C19  LRB 19  
LRB C20  C20  C  0 1 N N N 7.219  1.543  18.016 -2.749  1.347  -0.191 C20  LRB 20  
LRB C21  C21  C  0 1 N N N 6.620  2.758  18.415 -1.437  1.767  -0.590 C21  LRB 21  
LRB C22  C22  C  0 1 N N N 6.882  3.921  17.788 -0.718  1.036  -1.469 C22  LRB 22  
LRB C23  C23  C  0 1 N N N 7.789  3.901  16.722 -1.280  -0.194 -2.020 C23  LRB 23  
LRB C24  C24  C  0 1 N N N 8.401  2.672  16.317 -2.501  -0.587 -1.641 C24  LRB 24  
LRB N25  N25  N  0 1 N N N 8.106  1.525  16.977 -3.244  0.162  -0.729 N25  LRB 25  
LRB N26  N26  N  0 1 N N N 10.040 0.231  15.006 -4.316  -1.269 1.580  N26  LRB 26  
LRB C27  C27  C  0 1 N N N 11.310 0.616  15.050 -3.885  -0.831 2.831  C27  LRB 27  
LRB C28  C28  C  0 1 N N N 12.029 0.956  13.886 -3.396  -1.691 3.733  C28  LRB 28  
LRB C29  C29  C  0 1 N N N 11.369 0.882  12.685 -3.316  -3.110 3.398  C29  LRB 29  
LRB C30  C30  C  0 1 N N N 10.065 0.489  12.628 -3.730  -3.540 2.187  C30  LRB 30  
LRB C31  C31  C  0 1 N N N 9.374  0.156  13.797 -4.249  -2.614 1.222  C31  LRB 31  
LRB C32  C32  C  0 1 N N N 8.006  -0.273 13.868 -4.679  -2.988 -0.036 C32  LRB 32  
LRB C33  C33  C  0 1 N N N 7.201  -0.406 12.773 -4.643  -4.342 -0.510 C33  LRB 33  
LRB C34  C34  C  0 1 N N N 5.892  -0.825 12.924 -5.078  -4.648 -1.750 C34  LRB 34  
LRB C35  C35  C  0 1 N N N 5.407  -1.105 14.178 -5.593  -3.593 -2.620 C35  LRB 35  
LRB C36  C36  C  0 1 N N N 6.235  -0.964 15.262 -5.624  -2.331 -2.175 C36  LRB 36  
LRB N37  N37  N  0 1 N N N 7.529  -0.551 15.110 -5.173  -2.009 -0.896 N37  LRB 37  
LRB C38  C38  C  0 1 N N N 5.075  -1.596 21.401 -3.499  5.235  2.783  C38  LRB 38  
LRB C39  C39  C  0 1 N N N 6.210  5.171  18.256 0.659   1.489  -1.879 C39  LRB 39  
LRB C40  C40  C  0 1 N N N 5.384  5.908  17.170 1.705   0.794  -1.005 C40  LRB 40  
LRB C41  C41  C  0 1 N N N 4.083  5.125  16.861 3.104   1.254  -1.421 C41  LRB 41  
LRB C42  C42  C  0 1 N N N 3.280  4.911  18.163 4.150   0.559  -0.547 C42  LRB 42  
LRB C43  C43  C  0 1 N N N 2.400  6.073  18.397 5.549   1.019  -0.963 C43  LRB 43  
LRB C44  C44  C  0 1 N N N 1.688  6.378  19.720 6.595   0.324  -0.089 C44  LRB 44  
LRB C45  C45  C  0 1 N N N 0.191  6.596  19.468 7.994   0.784  -0.505 C45  LRB 45  
LRB C46  C46  C  0 1 N N N -0.463 7.154  20.747 9.040   0.089  0.369  C46  LRB 46  
LRB O47  O47  O  0 1 N N N -0.130 9.373  19.883 10.550  1.342  -0.944 O47  LRB 47  
LRB C48  C48  C  0 1 N N N -0.166 8.667  20.884 10.418  0.542  -0.041 C48  LRB 48  
LRB N49  N49  N  0 1 N N N 0.045  9.269  22.225 11.503  0.059  0.595  N49  LRB 49  
LRB C50  C50  C  0 1 N N N 1.573  13.374 23.069 14.343  -1.980 0.628  C50  LRB 50  
LRB C51  C51  C  0 1 N N N 0.050  13.000 23.337 13.854  -1.128 1.800  C51  LRB 51  
LRB C52  C52  C  0 1 N N N -0.156 11.448 23.469 13.803  0.342  1.377  C52  LRB 52  
LRB C53  C53  C  0 1 N N N 0.301  10.761 22.144 12.842  0.499  0.196  C53  LRB 53  
LRB C54  C54  C  0 1 N N N 1.817  11.090 21.886 13.331  -0.354 -0.976 C54  LRB 54  
LRB C55  C55  C  0 1 N N N 2.716  10.564 23.089 14.730  0.106  -1.393 C55  LRB 55  
LRB C56  C56  C  0 1 N N N 2.237  11.272 24.431 15.691  -0.051 -0.212 C56  LRB 56  
LRB C57  C57  C  0 1 N N N 2.381  12.868 24.295 15.742  -1.520 0.211  C57  LRB 57  
LRB C58  C58  C  0 1 N N N 2.029  12.648 21.727 13.383  -1.823 -0.553 C58  LRB 58  
LRB C59  C59  C  0 1 N N N 0.719  10.931 24.695 15.202  0.801  0.960  C59  LRB 59  
LRB H3   H3   H  0 1 N N N 9.991  1.702  18.609 -4.398  1.309  -2.797 H3   LRB 60  
LRB H4   H4   H  0 1 N N N 11.869 1.662  20.358 -5.810  2.352  -4.455 H4   LRB 61  
LRB H5   H5   H  0 1 N N N 13.226 -0.388 20.569 -8.334  2.398  -4.117 H5   LRB 62  
LRB H6   H6   H  0 1 N N N 12.769 -2.323 19.174 -9.305  1.396  -2.131 H6   LRB 63  
LRB H9   H9   H  0 1 N N N 12.226 -3.832 17.914 -10.005 0.563  -0.487 H9   LRB 64  
LRB H10  H10  H  0 1 N N N 11.481 -5.610 16.316 -10.758 -0.516 1.552  H10  LRB 65  
LRB H11  H11  H  0 1 N N N 9.577  -5.171 14.794 -9.059  -1.571 3.130  H11  LRB 66  
LRB H12  H12  H  0 1 N N N 8.452  -2.955 14.857 -6.708  -1.487 2.588  H12  LRB 67  
LRB H15  H15  H  0 1 N N N 8.058  -2.841 18.150 -6.608  1.818  2.140  H15  LRB 68  
LRB H16  H16  H  0 1 N N N 6.509  -3.305 20.144 -5.915  3.897  3.153  H16  LRB 69  
LRB H18  H18  H  0 1 N N N 5.551  0.853  20.189 -2.156  3.703  1.065  H18  LRB 70  
LRB H21  H21  H  0 1 N N N 5.911  2.800  19.259 -1.019  2.678  -0.183 H21  LRB 71  
LRB H23  H23  H  0 1 N N N 8.019  4.847  16.204 -0.716  -0.782 -2.728 H23  LRB 72  
LRB H24  H24  H  0 1 N N N 9.114  2.607  15.478 -2.920  -1.497 -2.048 H24  LRB 73  
LRB H27  H27  H  0 1 N N N 11.767 0.653  16.053 -3.945  0.222  3.077  H27  LRB 74  
LRB H28  H28  H  0 1 N N N 13.085 1.273  13.914 -3.065  -1.339 4.697  H28  LRB 75  
LRB H29  H29  H  0 1 N N N 11.894 1.142  11.751 -2.927  -3.815 4.117  H29  LRB 76  
LRB H30  H30  H  0 1 N N N 9.572  0.440  11.642 -3.669  -4.591 1.942  H30  LRB 77  
LRB H33  H33  H  0 1 N N N 7.605  -0.176 11.772 -4.263  -5.124 0.132  H33  LRB 78  
LRB H34  H34  H  0 1 N N N 5.235  -0.935 12.044 -5.046  -5.669 -2.098 H34  LRB 79  
LRB H35  H35  H  0 1 N N N 4.364  -1.439 14.313 -5.943  -3.828 -3.612 H35  LRB 80  
LRB H36  H36  H  0 1 N N N 5.853  -1.186 16.272 -6.005  -1.548 -2.818 H36  LRB 81  
LRB H383 3H38 H  0 0 N N N 4.504  -0.753 21.856 -2.414  5.234  2.890  H383 LRB 82  
LRB H382 2H38 H  0 0 N N N 4.365  -2.405 21.109 -3.960  5.339  3.766  H382 LRB 83  
LRB H381 1H38 H  0 0 N N N 5.666  -2.110 22.194 -3.801  6.069  2.150  H381 LRB 84  
LRB H392 2H39 H  0 0 N N N 5.574  4.958  19.147 0.739   2.568  -1.752 H392 LRB 85  
LRB H391 1H39 H  0 0 N N N 6.955  5.863  18.711 0.830   1.231  -2.924 H391 LRB 86  
LRB H402 2H40 H  0 0 N N N 5.175  6.966  17.452 1.625   -0.286 -1.131 H402 LRB 87  
LRB H401 1H40 H  0 0 N N N 5.983  6.098  16.249 1.534   1.052  0.041  H401 LRB 88  
LRB H412 2H41 H  0 0 N N N 3.473  5.619  16.069 3.184   2.334  -1.295 H412 LRB 89  
LRB H411 1H41 H  0 0 N N N 4.286  4.165  16.331 3.275   0.996  -2.466 H411 LRB 90  
LRB H422 2H42 H  0 0 N N N 2.715  3.949  18.156 4.070   -0.520 -0.673 H422 LRB 91  
LRB H421 1H42 H  0 0 N N N 3.941  4.701  19.035 3.979   0.817  0.498  H421 LRB 92  
LRB H432 2H43 H  0 0 N N N 2.988  6.981  18.130 5.629   2.099  -0.837 H432 LRB 93  
LRB H431 1H43 H  0 0 N N N 1.614  6.046  17.606 5.720   0.761  -2.008 H431 LRB 94  
LRB H442 2H44 H  0 0 N N N 1.873  5.589  20.486 6.515   -0.755 -0.215 H442 LRB 95  
LRB H441 1H44 H  0 0 N N N 2.152  7.238  20.256 6.424   0.582  0.956  H441 LRB 96  
LRB H452 2H45 H  0 0 N N N 0.001  7.242  18.579 8.074   1.864  -0.379 H452 LRB 97  
LRB H451 1H45 H  0 0 N N N -0.315 5.672  19.102 8.165   0.527  -1.551 H451 LRB 98  
LRB H462 2H46 H  0 0 N N N -1.556 6.939  20.783 8.960   -0.990 0.243  H462 LRB 99  
LRB H461 1H46 H  0 0 N N N -0.153 6.585  21.654 8.869   0.347  1.414  H461 LRB 100 
LRB H49  H49  H  0 1 N N N 0.017  8.728  23.089 11.398  -0.581 1.317  H49  LRB 101 
LRB H50  H50  H  0 1 N N N 1.735  14.470 22.944 14.380  -3.027 0.930  H50  LRB 102 
LRB H512 2H51 H  0 0 N N N -0.349 13.539 24.227 12.858  -1.455 2.097  H512 LRB 103 
LRB H511 1H51 H  0 0 N N N -0.617 13.432 22.555 14.539  -1.240 2.641  H511 LRB 104 
LRB H52  H52  H  0 1 N N N -1.228 11.202 23.648 13.455  0.949  2.212  H52  LRB 105 
LRB H53  H53  H  0 1 N N N -0.286 11.152 21.280 12.806  1.546  -0.106 H53  LRB 106 
LRB H54  H54  H  0 1 N N N 2.121  10.577 20.943 12.647  -0.242 -1.817 H54  LRB 107 
LRB H552 2H55 H  0 0 N N N 2.713  9.451  23.169 15.078  -0.501 -2.228 H552 LRB 108 
LRB H551 1H55 H  0 0 N N N 3.806  10.702 22.899 14.694  1.153  -1.695 H551 LRB 109 
LRB H56  H56  H  0 1 N N N 2.869  10.905 25.272 16.687  0.276  -0.509 H56  LRB 110 
LRB H572 2H57 H  0 0 N N N 3.448  13.188 24.252 16.090  -2.128 -0.624 H572 LRB 111 
LRB H571 1H57 H  0 0 N N N 2.089  13.394 25.233 16.426  -1.632 1.052  H571 LRB 112 
LRB H582 2H58 H  0 0 N N N 1.513  13.056 20.827 12.386  -2.150 -0.256 H582 LRB 113 
LRB H581 1H58 H  0 0 N N N 3.074  12.906 21.438 13.731  -2.430 -1.388 H581 LRB 114 
LRB H592 2H59 H  0 0 N N N 0.358  11.332 25.670 15.886  0.689  1.801  H592 LRB 115 
LRB H591 1H59 H  0 0 N N N 0.558  9.847  24.901 15.165  1.848  0.658  H591 LRB 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 
LRB RU  N2   SING N N 1   
LRB RU  N13  SING N N 2   
LRB RU  N14  SING N N 3   
LRB RU  N25  SING N N 4   
LRB RU  N26  SING N N 5   
LRB RU  N37  SING N N 6   
LRB N2  C3   SING N N 7   
LRB N2  C7   SING N N 8   
LRB C3  C4   DOUB N N 9   
LRB C3  H3   SING N N 10  
LRB C4  C5   SING N N 11  
LRB C4  H4   SING N N 12  
LRB C5  C6   DOUB N N 13  
LRB C5  H5   SING N N 14  
LRB C6  C7   SING N N 15  
LRB C6  H6   SING N N 16  
LRB C7  C8   DOUB N N 17  
LRB C8  C9   SING N N 18  
LRB C8  N13  SING N N 19  
LRB C9  C10  DOUB N N 20  
LRB C9  H9   SING N N 21  
LRB C10 C11  SING N N 22  
LRB C10 H10  SING N N 23  
LRB C11 C12  DOUB N N 24  
LRB C11 H11  SING N N 25  
LRB C12 N13  SING N N 26  
LRB C12 H12  SING N N 27  
LRB N14 C15  SING N N 28  
LRB N14 C19  SING N N 29  
LRB C15 C16  DOUB N N 30  
LRB C15 H15  SING N N 31  
LRB C16 C17  SING N N 32  
LRB C16 H16  SING N N 33  
LRB C17 C18  DOUB N N 34  
LRB C17 C38  SING N N 35  
LRB C18 C19  SING N N 36  
LRB C18 H18  SING N N 37  
LRB C19 C20  DOUB N N 38  
LRB C20 C21  SING N N 39  
LRB C20 N25  SING N N 40  
LRB C21 C22  DOUB N N 41  
LRB C21 H21  SING N N 42  
LRB C22 C23  SING N N 43  
LRB C22 C39  SING N N 44  
LRB C23 C24  DOUB N N 45  
LRB C23 H23  SING N N 46  
LRB C24 N25  SING N N 47  
LRB C24 H24  SING N N 48  
LRB N26 C27  SING N N 49  
LRB N26 C31  SING N N 50  
LRB C27 C28  DOUB N N 51  
LRB C27 H27  SING N N 52  
LRB C28 C29  SING N N 53  
LRB C28 H28  SING N N 54  
LRB C29 C30  DOUB N N 55  
LRB C29 H29  SING N N 56  
LRB C30 C31  SING N N 57  
LRB C30 H30  SING N N 58  
LRB C31 C32  DOUB N N 59  
LRB C32 C33  SING N N 60  
LRB C32 N37  SING N N 61  
LRB C33 C34  DOUB N N 62  
LRB C33 H33  SING N N 63  
LRB C34 C35  SING N N 64  
LRB C34 H34  SING N N 65  
LRB C35 C36  DOUB N N 66  
LRB C35 H35  SING N N 67  
LRB C36 N37  SING N N 68  
LRB C36 H36  SING N N 69  
LRB C38 H383 SING N N 70  
LRB C38 H382 SING N N 71  
LRB C38 H381 SING N N 72  
LRB C39 C40  SING N N 73  
LRB C39 H392 SING N N 74  
LRB C39 H391 SING N N 75  
LRB C40 C41  SING N N 76  
LRB C40 H402 SING N N 77  
LRB C40 H401 SING N N 78  
LRB C41 C42  SING N N 79  
LRB C41 H412 SING N N 80  
LRB C41 H411 SING N N 81  
LRB C42 C43  SING N N 82  
LRB C42 H422 SING N N 83  
LRB C42 H421 SING N N 84  
LRB C43 C44  SING N N 85  
LRB C43 H432 SING N N 86  
LRB C43 H431 SING N N 87  
LRB C44 C45  SING N N 88  
LRB C44 H442 SING N N 89  
LRB C44 H441 SING N N 90  
LRB C45 C46  SING N N 91  
LRB C45 H452 SING N N 92  
LRB C45 H451 SING N N 93  
LRB C46 C48  SING N N 94  
LRB C46 H462 SING N N 95  
LRB C46 H461 SING N N 96  
LRB O47 C48  DOUB N N 97  
LRB C48 N49  SING N N 98  
LRB N49 C53  SING N N 99  
LRB N49 H49  SING N N 100 
LRB C50 C51  SING N N 101 
LRB C50 C57  SING N N 102 
LRB C50 C58  SING N N 103 
LRB C50 H50  SING N N 104 
LRB C51 C52  SING N N 105 
LRB C51 H512 SING N N 106 
LRB C51 H511 SING N N 107 
LRB C52 C53  SING N N 108 
LRB C52 C59  SING N N 109 
LRB C52 H52  SING N N 110 
LRB C53 C54  SING N N 111 
LRB C53 H53  SING N N 112 
LRB C54 C55  SING N N 113 
LRB C54 C58  SING N N 114 
LRB C54 H54  SING N N 115 
LRB C55 C56  SING N N 116 
LRB C55 H552 SING N N 117 
LRB C55 H551 SING N N 118 
LRB C56 C57  SING N N 119 
LRB C56 C59  SING N N 120 
LRB C56 H56  SING N N 121 
LRB C57 H572 SING N N 122 
LRB C57 H571 SING N N 123 
LRB C58 H582 SING N N 124 
LRB C58 H581 SING N N 125 
LRB C59 H592 SING N N 126 
LRB 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 
LRB 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 
LRB 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
;
LRB InChIKey         InChI                1.02b IGSCYCAKHRXAKK-OAFDOACYDF 
LRB 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 
LRB 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 
LRB 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 
LRB 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 
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_pdbx_chem_comp_identifier.comp_id           LRB 
_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+)" 
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