data_R5A
# 
_chem_comp.id                                    R5A 
_chem_comp.name                                  "RUTHENIUM WIRE, 5 CARBON LINKER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H61 N7 O Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-21 
_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                        817.082 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R5A 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
R5A CM2  CM2  C  0 1 N N N 4.373  -0.648 25.851 14.598 0.661  -0.295 CM2  R5A 1   
R5A NNG  NNG  N  0 1 N N N 3.720  -0.242 24.610 13.241 1.132  -0.581 NNG  R5A 2   
R5A CM1  CM1  C  0 1 N N N 2.513  -0.949 24.191 13.039 2.349  -1.371 CM1  R5A 3   
R5A CNE  CNE  C  0 1 Y N N 4.250  0.797  23.821 12.139 0.420  -0.102 CNE  R5A 4   
R5A CNF  CNF  C  0 1 Y N N 5.384  1.503  24.254 10.853 0.868  -0.367 CNF  R5A 5   
R5A CNA  CNA  C  0 1 Y N N 5.921  2.544  23.489 9.762  0.156  0.106  CNA  R5A 6   
R5A CNB  CNB  C  0 1 Y N N 5.331  2.875  22.273 9.958  -0.997 0.852  CNB  R5A 7   
R5A CNC  CNC  C  0 1 Y N N 4.219  2.181  21.829 11.240 -1.439 1.121  CNC  R5A 8   
R5A CND  CND  C  0 1 Y N N 3.666  1.140  22.593 12.329 -0.735 0.647  CND  R5A 9   
R5A OL5  OL5  O  0 1 N N N 7.032  3.255  23.866 8.501  0.589  -0.158 OL5  R5A 10  
R5A CL4  CL4  C  0 1 N N N 7.250  3.730  25.186 7.608  -0.340 0.459  CL4  R5A 11  
R5A CL3  CL3  C  0 1 N N N 6.783  5.169  25.275 6.163  0.091  0.199  CL3  R5A 12  
R5A CL2  CL2  C  0 1 N N N 6.572  5.525  26.741 5.207  -0.903 0.860  CL2  R5A 13  
R5A CL1  CL1  C  0 1 N N N 6.173  6.971  27.035 3.762  -0.472 0.600  CL1  R5A 14  
R5A CL0  CL0  C  0 1 N N N 5.665  7.790  25.856 2.806  -1.467 1.260  CL0  R5A 15  
R5A CAK  CAK  C  0 1 Y N N 11.046 9.168  25.368 -0.907 -2.556 -2.175 CAK  R5A 16  
R5A CAJ  CAJ  C  0 1 Y N N 10.414 8.064  25.918 0.464  -3.022 -2.002 CAJ  R5A 17  
R5A CAB  CAB  C  0 1 Y N N 10.197 10.190 24.807 -1.467 -1.576 -1.238 CAB  R5A 18  
R5A CAC  CAC  C  0 1 Y N N 8.748  10.038 24.824 -0.727 -1.112 -0.243 CAC  R5A 19  
R5A CAH  CAH  C  0 1 Y N N 8.121  8.853  25.410 0.660  -1.568 -0.057 CAH  R5A 20  
R5A CAI  CAI  C  0 1 Y N N 9.009  7.899  25.936 1.218  -2.546 -0.981 CAI  R5A 21  
R5A CAG  CAG  C  0 1 N N N 6.616  8.862  25.350 1.383  -1.041 1.004  CAG  R5A 22  
R5A CA0  CA0  C  0 1 N N N 12.416 9.394  25.303 -1.707 -3.017 -3.212 CA0  R5A 23  
R5A CAF  CAF  C  0 1 N N N 5.987  9.965  24.750 0.780  -0.092 1.858  CAF  R5A 24  
R5A CAE  CAE  C  0 1 N N N 6.694  11.051 24.218 -0.490 0.314  1.681  CAE  R5A 25  
R5A NAD  NAD  N  0 1 N N N 8.029  11.073 24.255 -1.266 -0.182 0.642  NAD  R5A 26  
R5A NAA  NAA  N  0 1 N N N 10.729 11.333 24.247 -2.786 -1.133 -1.398 NAA  R5A 27  
R5A CAN  CAN  C  0 1 N N N 12.052 11.532 24.187 -3.528 -1.634 -2.458 CAN  R5A 28  
R5A CAM  CAM  C  0 1 N N N 12.915 10.567 24.721 -3.024 -2.532 -3.329 CAM  R5A 29  
R5A RU   RU   RU 0 0 N N N 9.247  12.573 23.531 -3.191 0.192  0.086  RU   R5A 30  
R5A NCL  NCL  N  0 1 N N N 9.127  11.733 21.646 -3.295 1.731  1.549  NCL  R5A 31  
R5A CCK  CCK  C  0 1 N N N 9.861  10.733 21.334 -4.219 1.321  2.603  CCK  R5A 32  
R5A CCJ  CCJ  C  0 1 N N N 9.820  10.161 20.125 -4.319 2.457  3.633  CCJ  R5A 33  
R5A CCI  CCI  C  0 1 N N N 8.915  10.693 19.115 -4.820 3.747  2.979  CCI  R5A 34  
R5A CCG  CCG  C  0 1 N N S 8.304  12.276 20.828 -3.985 2.858  0.858  CCG  R5A 35  
R5A CCH  CCH  C  0 1 N N N 8.170  11.734 19.456 -3.929 4.078  1.764  CCH  R5A 36  
R5A CCF  CCF  C  0 1 N N R 7.516  13.448 21.345 -3.513 3.008  -0.545 CCF  R5A 37  
R5A CCE  CCE  C  0 1 N N N 6.566  14.183 20.637 -2.857 4.315  -0.980 CCE  R5A 38  
R5A CCD  CCD  C  0 1 N N N 5.928  15.244 21.279 -2.996 4.314  -2.520 CCD  R5A 39  
R5A CCC  CCC  C  0 1 N N N 6.244  15.553 22.603 -2.353 3.057  -3.106 CCC  R5A 40  
R5A CCB  CCB  C  0 1 N N N 7.198  14.804 23.291 -2.845 1.773  -2.415 CCB  R5A 41  
R5A NCA  NCA  N  0 1 N N N 7.811  13.781 22.675 -2.622 1.915  -0.989 NCA  R5A 42  
R5A NBL  NBL  N  0 1 N N N 9.419  13.644 25.291 -5.280 0.259  -0.230 NBL  R5A 43  
R5A CBK  CBK  C  0 1 N N N 8.862  13.247 26.369 -5.620 0.755  -1.550 CBK  R5A 44  
R5A CBJ  CBJ  C  0 1 N N N 8.956  13.944 27.508 -7.148 0.741  -1.726 CBJ  R5A 45  
R5A CBI  CBI  C  0 1 N N N 9.713  15.189 27.542 -7.749 -0.642 -1.476 CBI  R5A 46  
R5A CBG  CBG  C  0 1 N N S 10.101 14.731 25.215 -5.720 -1.160 -0.245 CBG  R5A 47  
R5A CBH  CBH  C  0 1 N N N 10.282 15.581 26.413 -7.238 -1.179 -0.122 CBH  R5A 48  
R5A CBF  CBF  C  0 1 N N R 10.691 15.079 23.878 -4.934 -2.045 0.658  CBF  R5A 49  
R5A CBE  CBE  C  0 1 N N N 11.463 16.205 23.591 -5.692 -2.821 1.699  CBE  R5A 50  
R5A CBD  CBD  C  0 1 N N N 11.936 16.379 22.291 -4.925 -3.514 2.521  CBD  R5A 51  
R5A CBC  CBC  C  0 1 N N N 11.637 15.437 21.308 -3.430 -3.493 2.385  CBC  R5A 52  
R5A CBB  CBB  C  0 1 N N N 10.862 14.319 21.619 -2.869 -2.246 1.708  CBB  R5A 53  
R5A NBA  NBA  N  0 1 N N N 10.406 14.148 22.872 -3.919 -1.274 1.435  NBA  R5A 54  
R5A HM23 3HM2 H  0 0 N N N 3.962  -1.613 26.183 15.263 0.953  -1.108 HM23 R5A 55  
R5A HM22 2HM2 H  0 0 N N N 4.194  0.113  26.625 14.594 -0.425 -0.202 HM22 R5A 56  
R5A HM21 1HM2 H  0 0 N N N 5.455  -0.750 25.680 14.948 1.104  0.637  HM21 R5A 57  
R5A HM13 3HM1 H  0 0 N N N 2.791  -1.912 23.739 12.491 3.081  -0.776 HM13 R5A 58  
R5A HM12 2HM1 H  0 0 N N N 1.969  -0.341 23.453 12.469 2.110  -2.268 HM12 R5A 59  
R5A HM11 1HM1 H  0 0 N N N 1.869  -1.127 25.065 14.007 2.763  -1.654 HM11 R5A 60  
R5A HNF  HNF  H  0 1 N N N 5.849  1.238  25.192 10.702 1.766  -0.948 HNF  R5A 61  
R5A HNB  HNB  H  0 1 N N N 5.742  3.675  21.675 9.108  -1.550 1.224  HNB  R5A 62  
R5A HNC  HNC  H  0 1 N N N 3.770  2.443  20.882 11.389 -2.337 1.703  HNC  R5A 63  
R5A HND  HND  H  0 1 N N N 2.797  0.607  22.237 13.330 -1.083 0.858  HND  R5A 64  
R5A HL51 1HL5 H  0 0 N N N 8.321  3.671  25.430 7.771  -1.334 0.041  HL51 R5A 65  
R5A HL52 2HL5 H  0 0 N N N 6.684  3.113  25.899 7.792  -0.363 1.533  HL52 R5A 66  
R5A HL41 1HL4 H  0 0 N N N 5.841  5.291  24.721 6.000  1.085  0.617  HL41 R5A 67  
R5A HL42 2HL4 H  0 0 N N N 7.543  5.833  24.837 5.978  0.115  -0.875 HL42 R5A 68  
R5A HL31 1HL3 H  0 0 N N N 7.549  5.381  27.226 5.370  -1.897 0.442  HL31 R5A 69  
R5A HL32 2HL3 H  0 0 N N N 5.766  4.880  27.121 5.391  -0.927 1.934  HL32 R5A 70  
R5A HL21 1HL2 H  0 0 N N N 7.096  7.470  27.365 3.599  0.522  1.018  HL21 R5A 71  
R5A HL22 2HL2 H  0 0 N N N 5.365  6.940  27.781 3.577  -0.448 -0.474 HL22 R5A 72  
R5A HL11 1HL1 H  0 0 N N N 4.769  8.319  26.213 2.969  -2.460 0.842  HL11 R5A 73  
R5A HL12 2HL1 H  0 0 N N N 5.477  7.094  25.025 2.990  -1.490 2.334  HL12 R5A 74  
R5A HAI  HAI  H  0 1 N N N 11.026 7.289  26.356 0.880  -3.747 -2.687 HAI  R5A 75  
R5A HAJ  HAJ  H  0 1 N N N 8.601  7.000  26.373 2.230  -2.904 -0.868 HAJ  R5A 76  
R5A HAG  HAG  H  0 1 N N N 13.100 8.661  25.704 -1.325 -3.736 -3.918 HAG  R5A 77  
R5A HAM  HAM  H  0 1 N N N 4.908  9.976  24.696 1.355  0.318  2.680  HAM  R5A 78  
R5A HAN  HAN  H  0 1 N N N 6.156  11.876 23.775 -0.912 1.044  2.360  HAN  R5A 79  
R5A HAE  HAE  H  0 1 N N N 12.449 12.427 23.732 -4.545 -1.314 -2.622 HAE  R5A 80  
R5A HAF  HAF  H  0 1 N N N 13.982 10.729 24.684 -3.652 -2.886 -4.137 HAF  R5A 81  
R5A HBB  HBB  H  0 1 N N N 10.920 11.016 21.537 -3.846 0.422  3.092  HBB  R5A 82  
R5A HCK1 1HCK H  0 0 N N N 9.681  9.934  22.091 -5.203 1.127  2.180  HCK1 R5A 83  
R5A HBC  HBC  H  0 1 N N N 9.614  9.073  20.252 -3.334 2.634  4.068  HBC  R5A 84  
R5A HCJ1 1HCJ H  0 0 N N N 10.852 10.141 19.704 -5.012 2.164  4.424  HCJ1 R5A 85  
R5A HBD  HBD  H  0 1 N N N 8.854  10.257 18.129 -4.766 4.562  3.701  HBD  R5A 86  
R5A HCG  HCG  H  0 1 N N N 7.813  12.460 19.844 -5.058 2.576  0.789  HCG  R5A 87  
R5A HBE  HBE  H  0 1 N N N 7.482  12.177 18.751 -2.907 4.244  2.086  HBE  R5A 88  
R5A HCF  HCF  H  0 1 N N N 6.986  13.595 20.375 -4.436 2.975  -1.163 HCF  R5A 89  
R5A HBH  HBH  H  0 1 N N N 7.028  14.557 19.693 -1.813 4.306  -0.699 HBH  R5A 90  
R5A HCE1 1HCE H  0 0 N N N 5.794  13.485 20.237 -3.390 5.152  -0.555 HCE1 R5A 91  
R5A HBI  HBI  H  0 1 N N N 6.064  16.162 20.661 -2.501 5.197  -2.925 HBI  R5A 92  
R5A HCD1 1HCD H  0 0 N N N 4.826  15.088 21.207 -4.053 4.340  -2.784 HCD1 R5A 93  
R5A HBJ  HBJ  H  0 1 N N N 6.539  16.627 22.652 -1.269 3.123  -2.992 HBJ  R5A 94  
R5A HCC1 1HCC H  0 0 N N N 5.301  15.552 23.198 -2.591 2.996  -4.171 HCC1 R5A 95  
R5A HBK  HBK  H  0 1 N N N 6.739  14.426 24.234 -2.272 0.925  -2.800 HBK  R5A 96  
R5A HCB1 1HCB H  0 0 N N N 7.976  15.498 23.686 -3.894 1.626  -2.648 HCB1 R5A 97  
R5A HCB  HCB  H  0 1 N N N 9.215  12.209 26.574 -5.164 0.162  -2.334 HCB  R5A 98  
R5A HBK1 1HBK H  0 0 N N N 7.780  13.087 26.155 -5.302 1.789  -1.668 HBK1 R5A 99  
R5A HCC  HCC  H  0 1 N N N 9.352  13.269 28.302 -7.386 1.054  -2.746 HCC  R5A 100 
R5A HBJ1 1HBJ H  0 0 N N N 7.926  14.148 27.882 -7.591 1.457  -1.030 HBJ1 R5A 101 
R5A HCD  HCD  H  0 1 N N N 9.064  16.007 27.934 -7.449 -1.322 -2.272 HCD  R5A 102 
R5A HBI1 1HBI H  0 0 N N N 10.484 15.133 28.346 -8.835 -0.568 -1.450 HBI1 R5A 103 
R5A HBG  HBG  H  0 1 N N N 10.464 15.658 25.716 -5.520 -1.542 -1.272 HBG  R5A 104 
R5A HCE  HCE  H  0 1 N N N 11.372 15.740 26.588 -7.580 -2.195 0.029  HCE  R5A 105 
R5A HBH1 1HBH H  0 0 N N N 9.952  16.620 26.178 -7.546 -0.524 0.682  HBH1 R5A 106 
R5A HBF  HBF  H  0 1 N N N 11.147 16.029 24.242 -4.400 -2.771 0.022  HBF  R5A 107 
R5A HCH  HCH  H  0 1 N N N 10.898 17.117 23.895 -6.756 -2.806 1.764  HCH  R5A 108 
R5A HBE1 1HBE H  0 0 N N N 12.326 16.241 24.297 ?      ?      ?      HBE1 R5A 109 
R5A HCI  HCI  H  0 1 N N N 13.043 16.506 22.333 -5.375 -4.108 3.306  HCI  R5A 110 
R5A HBD1 1HBD H  0 0 N N N 11.610 17.382 21.929 ?      ?      ?      HBD1 R5A 111 
R5A HCJ  HCJ  H  0 1 N N N 12.594 15.086 20.855 -3.123 -4.370 1.804  HCJ  R5A 112 
R5A HBC1 1HBC H  0 0 N N N 11.162 15.965 20.448 -2.987 -3.577 3.383  HBC1 R5A 113 
R5A HCK  HCK  H  0 1 N N N 11.425 13.404 21.320 -2.401 -2.543 0.767  HCK  R5A 114 
R5A HBB1 1HBB H  0 0 N N N 9.995  14.285 20.919 -2.116 -1.797 2.356  HBB1 R5A 115 
# 
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 
R5A CM2 NNG  SING N N 1   
R5A CM2 HM23 SING N N 2   
R5A CM2 HM22 SING N N 3   
R5A CM2 HM21 SING N N 4   
R5A NNG CM1  SING N N 5   
R5A NNG CNE  SING N N 6   
R5A CM1 HM13 SING N N 7   
R5A CM1 HM12 SING N N 8   
R5A CM1 HM11 SING N N 9   
R5A CNE CNF  SING Y N 10  
R5A CNE CND  DOUB Y N 11  
R5A CNF CNA  DOUB Y N 12  
R5A CNF HNF  SING N N 13  
R5A CNA CNB  SING Y N 14  
R5A CNA OL5  SING N N 15  
R5A CNB CNC  DOUB Y N 16  
R5A CNB HNB  SING N N 17  
R5A CNC CND  SING Y N 18  
R5A CNC HNC  SING N N 19  
R5A CND HND  SING N N 20  
R5A OL5 CL4  SING N N 21  
R5A CL4 CL3  SING N N 22  
R5A CL4 HL51 SING N N 23  
R5A CL4 HL52 SING N N 24  
R5A CL3 CL2  SING N N 25  
R5A CL3 HL41 SING N N 26  
R5A CL3 HL42 SING N N 27  
R5A CL2 CL1  SING N N 28  
R5A CL2 HL31 SING N N 29  
R5A CL2 HL32 SING N N 30  
R5A CL1 CL0  SING N N 31  
R5A CL1 HL21 SING N N 32  
R5A CL1 HL22 SING N N 33  
R5A CL0 CAG  SING N N 34  
R5A CL0 HL11 SING N N 35  
R5A CL0 HL12 SING N N 36  
R5A CAK CAJ  SING Y N 37  
R5A CAK CAB  SING Y N 38  
R5A CAK CA0  DOUB N N 39  
R5A CAJ CAI  DOUB Y N 40  
R5A CAJ HAI  SING N N 41  
R5A CAB CAC  DOUB Y N 42  
R5A CAB NAA  SING N N 43  
R5A CAC CAH  SING Y N 44  
R5A CAC NAD  SING N N 45  
R5A CAH CAI  SING Y N 46  
R5A CAH CAG  DOUB N N 47  
R5A CAI HAJ  SING N N 48  
R5A CAG CAF  SING N N 49  
R5A CA0 CAM  SING N N 50  
R5A CA0 HAG  SING N N 51  
R5A CAF CAE  DOUB N N 52  
R5A CAF HAM  SING N N 53  
R5A CAE NAD  SING N N 54  
R5A CAE HAN  SING N N 55  
R5A NAD RU   SING N N 56  
R5A NAA CAN  SING N N 57  
R5A NAA RU   SING N N 58  
R5A CAN CAM  DOUB N N 59  
R5A CAN HAE  SING N N 60  
R5A CAM HAF  SING N N 61  
R5A RU  NCL  SING N N 62  
R5A RU  NCA  SING N N 63  
R5A RU  NBL  SING N N 64  
R5A RU  NBA  SING N N 65  
R5A NCL CCK  SING N N 66  
R5A NCL CCG  SING N N 67  
R5A CCK CCJ  SING N N 68  
R5A CCK HBB  SING N N 69  
R5A CCK HCK1 SING N N 70  
R5A CCJ CCI  SING N N 71  
R5A CCJ HBC  SING N N 72  
R5A CCJ HCJ1 SING N N 73  
R5A CCI CCH  DOUB N N 74  
R5A CCI HBD  SING N N 75  
R5A CCG CCH  SING N N 76  
R5A CCG CCF  SING N N 77  
R5A CCG HCG  SING N N 78  
R5A CCH HBE  SING N N 79  
R5A CCF CCE  SING N N 80  
R5A CCF NCA  SING N N 81  
R5A CCF HCF  SING N N 82  
R5A CCE CCD  SING N N 83  
R5A CCE HBH  SING N N 84  
R5A CCE HCE1 SING N N 85  
R5A CCD CCC  SING N N 86  
R5A CCD HBI  SING N N 87  
R5A CCD HCD1 SING N N 88  
R5A CCC CCB  SING N N 89  
R5A CCC HBJ  SING N N 90  
R5A CCC HCC1 SING N N 91  
R5A CCB NCA  SING N N 92  
R5A CCB HBK  SING N N 93  
R5A CCB HCB1 SING N N 94  
R5A NBL CBK  SING N N 95  
R5A NBL CBG  SING N N 96  
R5A CBK CBJ  SING N N 97  
R5A CBK HCB  SING N N 98  
R5A CBK HBK1 SING N N 99  
R5A CBJ CBI  SING N N 100 
R5A CBJ HCC  SING N N 101 
R5A CBJ HBJ1 SING N N 102 
R5A CBI CBH  SING N N 103 
R5A CBI HCD  SING N N 104 
R5A CBI HBI1 SING N N 105 
R5A CBG CBH  SING N N 106 
R5A CBG CBF  SING N N 107 
R5A CBG HBG  SING N N 108 
R5A CBH HCE  SING N N 109 
R5A CBH HBH1 SING N N 110 
R5A CBF CBE  SING N N 111 
R5A CBF NBA  SING N N 112 
R5A CBF HBF  SING N N 113 
R5A CBE CBD  SING N N 114 
R5A CBE HCH  SING N N 115 
R5A CBE HBE1 SING N N 116 
R5A CBD CBC  SING N N 117 
R5A CBD HCI  SING N N 118 
R5A CBD HBD1 SING N N 119 
R5A CBC CBB  SING N N 120 
R5A CBC HCJ  SING N N 121 
R5A CBC HBC1 SING N N 122 
R5A CBB NBA  SING N N 123 
R5A CBB HCK  SING N N 124 
R5A CBB HBB1 SING N N 125 
# 
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 
R5A SMILES           ACDLabs              10.04 O(c1cccc(N(C)C)c1)CCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 
R5A InChI            InChI                1.02b 
;InChI=1/C25H27N3O.C10H18N2.C10H16N2.Ru/c1-28(2)21-10-6-11-22(18-21)29-17-5-3-4-8-19-14-16-27-25-23(19)13-12-20-9-7-15-26-24(20)25;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h6-7,9-16,18H,3-5,8,17H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t;;9-,10?;/m..0./s1/rC45H61N7ORu/c1-46(2)37-18-14-19-38(34-37)53-33-13-3-4-16-35-26-32-52-45-39(35)25-24-36-17-15-31-51(44(36)45)54(52,47-27-9-5-20-40(47)41-21-6-10-28-48(41)54)49-29-11-7-22-42(49)43-23-8-12-30-50(43)54/h5,14-15,17-20,24-26,31-32,34,40-43H,3-4,6-13,16,21-23,27-30,33H2,1-2H3/t40-,41?,42?,43?/m0/s1
;
R5A InChIKey         InChI                1.02b OFQWDKBBGJMSTH-WCFMXIOKBN 
R5A SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc(OCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@H]8[C@H]9CCCCN69)N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)c1 
R5A SMILES           CACTVS               3.341 CN(C)c1cccc(OCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1 
R5A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 
R5A SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 
# 
_pdbx_chem_comp_identifier.comp_id           R5A 
_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        
"[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[5-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)pentyl]oxy}-N,N-dimethylanilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium" 
# 
