data_R9A
# 
_chem_comp.id                                    R9A 
_chem_comp.name                                  "RUTHENIUM WIRE, 9 CARBON LINKER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C49 H69 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-{[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)NONYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-27 
_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                        873.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R9A 
_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 
R9A CM2  CM2  C  0 1 N N N 4.377  -0.751 25.834 18.005  0.266  -0.405 CM2  R9A 1   
R9A NNG  NNG  N  0 1 N N N 3.760  -0.312 24.589 16.700  0.789  -0.819 NNG  R9A 2   
R9A CM1  CM1  C  0 1 N N N 2.546  -0.979 24.127 16.625  1.897  -1.775 CM1  R9A 3   
R9A CNE  CNE  C  0 1 Y N N 4.323  0.742  23.848 15.529  0.233  -0.301 CNE  R9A 4   
R9A CNF  CNF  C  0 1 Y N N 5.423  1.452  24.352 14.292  0.732  -0.688 CNF  R9A 5   
R9A CNA  CNA  C  0 1 Y N N 5.986  2.500  23.632 13.132  0.172  -0.176 CNA  R9A 6   
R9A CNB  CNB  C  0 1 Y N N 5.461  2.850  22.392 13.208  -0.877 0.729  CNB  R9A 7   
R9A CNC  CNC  C  0 1 Y N N 4.379  2.149  21.874 14.440  -1.368 1.118  CNC  R9A 8   
R9A CND  CND  C  0 1 Y N N 3.801  1.096  22.595 15.599  -0.818 0.606  CND  R9A 9   
R9A OL5  OL5  O  0 1 N N N 7.052  3.199  24.153 11.920  0.654  -0.558 OL5  R9A 10  
R9A CL4  CL4  C  0 1 N N N 6.903  3.944  25.370 10.933  -0.113 0.135  CL4  R9A 11  
R9A CL3  CL3  C  0 1 N N N 6.848  5.445  25.092 9.538   0.381  -0.251 CL3  R9A 12  
R9A CL2  CL2  C  0 1 N N N 6.869  6.284  26.371 8.482   -0.440 0.491  CL2  R9A 13  
R9A CL1  CL1  C  0 1 N N N 5.760  7.331  26.462 7.087   0.054  0.104  CL1  R9A 14  
R9A CAK  CAK  C  0 1 Y N N 8.992  12.151 23.445 -0.968  -1.548 0.163  CAK  R9A 15  
R9A CAJ  CAJ  C  0 1 Y N N 9.040  10.835 22.952 -0.449  -2.679 -0.597 CAJ  R9A 16  
R9A CAB  CAB  C  0 1 Y N N 8.832  13.246 22.487 -2.311  -1.030 -0.142 CAB  R9A 17  
R9A CAC  CAC  C  0 1 Y N N 8.733  12.942 21.071 -3.020  -1.546 -1.132 CAC  R9A 18  
R9A CAH  CAH  C  0 1 Y N N 8.787  11.555 20.610 -2.473  -2.634 -1.952 CAH  R9A 19  
R9A CA0  CA0  C  0 1 N N N 9.088  12.593 24.863 -0.246  -0.935 1.177  CA0  R9A 20  
R9A CAI  CAI  C  0 1 Y N N 8.940  10.547 21.572 -1.173  -3.203 -1.617 CAI  R9A 21  
R9A CAG  CAG  C  0 1 N N N 8.680  11.373 19.232 -3.221  -3.090 -3.030 CAG  R9A 22  
R9A CAF  CAF  C  0 1 N N N 8.533  12.495 18.396 -4.462  -2.485 -3.313 CAF  R9A 23  
R9A CAE  CAE  C  0 1 N N N 8.487  13.809 18.899 -4.960  -1.498 -2.544 CAE  R9A 24  
R9A NAD  NAD  N  0 1 N N N 8.577  14.026 20.221 -4.292  -1.042 -1.417 NAD  R9A 25  
R9A NAA  NAA  N  0 1 N N N 8.774  14.597 22.837 -2.843  0.013  0.623  NAA  R9A 26  
R9A CAN  CAN  C  0 1 N N N 8.862  14.946 24.132 -2.040  0.624  1.573  CAN  R9A 27  
R9A CAM  CAM  C  0 1 N N N 9.015  13.970 25.139 -0.803  0.170  1.853  CAM  R9A 28  
R9A RU   RU   RU 0 0 N N N 8.554  15.849 21.201 -4.770  0.302  0.032  RU   R9A 29  
R9A NCL  NCL  N  0 1 N N N 8.394  17.107 19.575 -5.176  1.839  1.435  NCL  R9A 30  
R9A CCK  CCK  C  0 1 N N N 7.280  17.765 19.234 -4.832  1.398  2.771  CCK  R9A 31  
R9A CCJ  CCJ  C  0 1 N N N 7.292  18.590 18.107 -5.039  2.546  3.770  CCJ  R9A 32  
R9A CCI  CCI  C  0 1 N N N 8.456  18.724 17.346 -4.216  3.770  3.361  CCI  R9A 33  
R9A CCG  CCG  C  0 1 N N S 9.576  17.218 18.834 -4.289  2.963  1.046  CCG  R9A 34  
R9A CCH  CCH  C  0 1 N N N 9.614  18.035 17.707 -4.596  4.167  1.923  CCH  R9A 35  
R9A CCF  CCF  C  0 1 N N R 10.716 16.403 19.376 -4.539  3.169  -0.433 CCF  R9A 36  
R9A CCE  CCE  C  0 1 N N N 12.045 16.389 18.732 -3.815  4.339  -1.084 CCE  R9A 37  
R9A CCD  CCD  C  0 1 N N N 12.979 15.636 19.292 -4.434  4.467  -2.494 CCD  R9A 38  
R9A CCC  CCC  C  0 1 N N N 12.608 14.893 20.492 -4.187  3.155  -3.249 CCC  R9A 39  
R9A CCB  CCB  C  0 1 N N N 11.365 14.992 20.979 -4.798  1.971  -2.463 CCB  R9A 40  
R9A NCA  NCA  N  0 1 N N N 10.473 15.720 20.429 -4.200  1.938  -1.159 NCA  R9A 41  
R9A NBL  NBL  N  0 1 N N N 8.588  17.655 22.198 -6.852  0.206  -0.335 NBL  R9A 42  
R9A CBK  CBK  C  0 1 N N N 9.652  18.470 22.223 -7.223  0.840  -1.574 CBK  R9A 43  
R9A CL0  CL0  C  0 1 N N N 5.807  8.430  25.399 6.031   -0.767 0.846  CL0  R9A 44  
R9A CBJ  CBJ  C  0 1 N N N 9.583  19.676 22.922 -8.708  0.620  -1.895 CBJ  R9A 45  
R9A CBI  CBI  C  0 1 N N N 8.412  20.038 23.594 -9.110  -0.853 -1.828 CBI  R9A 46  
R9A CL6  CL6  C  0 1 N N N 7.560  9.815  26.665 3.579   -1.094 1.202  CL6  R9A 47  
R9A CL7  CL7  C  0 1 N N N 7.862  11.309 26.582 2.184   -0.600 0.815  CL7  R9A 48  
R9A CL5  CL5  C  0 1 N N N 7.120  9.212  25.330 4.635   -0.273 0.460  CL5  R9A 49  
R9A CBG  CBG  C  0 1 N N R 7.406  17.996 22.860 -7.154  -1.239 -0.451 CBG  R9A 50  
R9A CL8  CL8  C  0 1 N N N 9.244  11.605 25.997 1.128   -1.422 1.557  CL8  R9A 51  
R9A CBH  CBH  C  0 1 N N N 7.305  19.191 23.566 -8.666  -1.422 -0.463 CBH  R9A 52  
R9A CBF  CBF  C  0 1 N N R 6.337  16.965 22.714 -6.373  -2.059 0.525  CBF  R9A 53  
R9A CBE  CBE  C  0 1 N N N 5.003  17.107 23.329 -7.158  -2.855 1.529  CBE  R9A 54  
R9A CBD  CBD  C  0 1 N N N 4.146  16.118 23.124 -6.416  -3.457 2.443  CBD  R9A 55  
R9A CBC  CBC  C  0 1 N N N 4.602  14.993 22.315 -4.920  -3.331 2.439  CBC  R9A 56  
R9A CBB  CBB  C  0 1 N N N 5.842  14.993 21.815 -4.392  -2.076 1.745  CBB  R9A 57  
R9A NBA  NBA  N  0 1 N N N 6.658  15.949 22.018 -5.482  -1.194 1.358  NBA  R9A 58  
R9A HM23 3HM2 H  0 0 N N N 3.947  -1.718 26.135 18.074  -0.789 -0.672 HM23 R9A 59  
R9A HM22 2HM2 H  0 0 N N N 4.188  -0.005 26.620 18.115  0.376  0.674  HM22 R9A 60  
R9A HM21 1HM2 H  0 0 N N N 5.462  -0.862 25.687 18.795  0.821  -0.910 HM21 R9A 61  
R9A HM13 3HM1 H  0 0 N N N 2.809  -1.945 23.673 16.114  2.741  -1.313 HM13 R9A 62  
R9A HM12 2HM1 H  0 0 N N N 2.042  -0.347 23.380 16.073  1.577  -2.658 HM12 R9A 63  
R9A HM11 1HM1 H  0 0 N N N 1.872  -1.147 24.980 17.632  2.196  -2.064 HM11 R9A 64  
R9A HNF  HNF  H  0 1 N N N 5.838  1.181  25.312 14.235  1.548  -1.392 HNF  R9A 65  
R9A HNB  HNB  H  0 1 N N N 5.894  3.666  21.833 12.304  -1.310 1.130  HNB  R9A 66  
R9A HNC  HNC  H  0 1 N N N 3.980  2.418  20.907 14.497  -2.185 1.822  HNC  R9A 67  
R9A HND  HND  H  0 1 N N N 2.957  0.559  22.188 16.560  -1.204 0.911  HND  R9A 68  
R9A HL91 1HL9 H  0 0 N N N 7.770  3.739  26.015 11.034  -1.164 -0.136 HL91 R9A 69  
R9A HL92 2HL9 H  0 0 N N N 5.969  3.638  25.864 11.074  0.000  1.210  HL92 R9A 70  
R9A HL81 1HL8 H  0 0 N N N 5.902  5.654  24.571 9.437   1.432  0.020  HL81 R9A 71  
R9A HL82 2HL8 H  0 0 N N N 7.723  5.718  24.483 9.397   0.268  -1.326 HL82 R9A 72  
R9A HL71 1HL7 H  0 0 N N N 7.822  6.833  26.372 8.583   -1.491 0.220  HL71 R9A 73  
R9A HL72 2HL7 H  0 0 N N N 6.756  5.599  27.224 8.623   -0.327 1.566  HL72 R9A 74  
R9A HL61 1HL6 H  0 0 N N N 5.893  7.835  27.431 6.986   1.105  0.375  HL61 R9A 75  
R9A HL62 2HL6 H  0 0 N N N 4.799  6.806  26.354 6.946   -0.059 -0.971 HL62 R9A 76  
R9A HAJ  HAJ  H  0 1 N N N 9.157  10.019 23.650 0.510   -3.114 -0.361 HAJ  R9A 77  
R9A HAI  HAI  H  0 1 N N N 8.983  9.518  21.248 -0.786  -4.038 -2.181 HAI  R9A 78  
R9A HAG  HAG  H  0 1 N N N 8.710  10.379 18.810 -2.857  -3.900 -3.643 HAG  R9A 79  
R9A HAF  HAF  H  0 1 N N N 8.453  12.343 17.330 -5.033  -2.821 -4.171 HAF  R9A 80  
R9A HAE  HAE  H  0 1 N N N 8.379  14.643 18.221 -5.897  -1.044 -2.839 HAE  R9A 81  
R9A HAN  HAN  H  0 1 N N N 8.815  15.990 24.406 -2.383  1.504  2.100  HAN  R9A 82  
R9A HAM  HAM  H  0 1 N N N 9.079  14.295 26.167 -0.223  0.669  2.620  HAM  R9A 83  
R9A HCK  HCK  H  0 1 N N N 6.935  18.362 20.110 -3.812  1.039  2.833  HCK  R9A 84  
R9A HCK1 1HCK H  0 0 N N N 6.449  17.030 19.130 -5.497  0.572  3.061  HCK1 R9A 85  
R9A HCJ  HCJ  H  0 1 N N N 6.465  18.272 17.430 -4.725  2.217  4.762  HCJ  R9A 86  
R9A HCJ1 1HCJ H  0 0 N N N 6.953  19.607 18.413 -6.095  2.814  3.796  HCJ1 R9A 87  
R9A HCI  HCI  H  0 1 N N N 8.459  19.363 16.475 -3.155  3.524  3.399  HCI  R9A 88  
R9A HCG  HCG  H  0 1 N N N 10.193 17.587 17.982 -3.240  2.686  1.175  HCG  R9A 89  
R9A HCH  HCH  H  0 1 N N N 10.519 18.133 17.126 -3.999  5.018  1.609  HCH  R9A 90  
R9A HCF  HCF  H  0 1 N N N 11.693 16.429 18.839 -5.622  3.353  -0.550 HCF  R9A 91  
R9A HCE  HCE  H  0 1 N N N 11.935 16.107 17.659 -2.757  4.124  -1.156 HCE  R9A 92  
R9A HCE1 1HCE H  0 0 N N N 12.421 17.434 18.633 -4.000  5.243  -0.515 HCE1 R9A 93  
R9A HCD  HCD  H  0 1 N N N 13.878 16.260 19.506 -3.962  5.288  -3.028 HCD  R9A 94  
R9A HCD1 1HCD H  0 0 N N N 13.391 14.931 18.533 -5.504  4.638  -2.408 HCD1 R9A 95  
R9A HCC  HCC  H  0 1 N N N 12.838 13.815 20.325 -3.115  2.996  -3.354 HCC  R9A 96  
R9A HCC1 1HCC H  0 0 N N N 13.328 15.151 21.304 -4.655  3.209  -4.229 HCC1 R9A 97  
R9A HCB  HCB  H  0 1 N N N 10.953 13.960 21.065 -4.597  1.050  -3.013 HCB  R9A 98  
R9A HCB1 1HCB H  0 0 N N N 11.444 15.304 22.047 -5.867  2.153  -2.429 HCB1 R9A 99  
R9A HBK  HBK  H  0 1 N N N 9.958  18.686 21.173 -6.616  0.499  -2.405 HBK  R9A 100 
R9A HBK1 1HBK H  0 0 N N N 10.531 17.894 22.596 -7.100  1.931  -1.446 HBK1 R9A 101 
R9A HL51 1HL5 H  0 0 N N N 5.028  9.157  25.672 6.132   -1.818 0.575  HL51 R9A 102 
R9A HL52 2HL5 H  0 0 N N N 5.652  7.953  24.420 6.171   -0.654 1.921  HL52 R9A 103 
R9A HBJ  HBJ  H  0 1 N N N 9.855  20.502 22.224 -8.911  0.998  -2.902 HBJ  R9A 104 
R9A HBJ1 1HBJ H  0 0 N N N 10.428 19.708 23.649 -9.314  1.189  -1.185 HBJ1 R9A 105 
R9A HBI  HBI  H  0 1 N N N 8.095  21.045 23.235 -8.616  -1.404 -2.627 HBI  R9A 106 
R9A HBI1 1HBI H  0 0 N N N 8.667  20.251 24.658 -10.189 -0.945 -1.928 HBI1 R9A 107 
R9A HL31 1HL3 H  0 0 N N N 6.728  9.687  27.373 3.680   -2.145 0.931  HL31 R9A 108 
R9A HL32 2HL3 H  0 0 N N N 8.474  9.297  26.992 3.720   -0.981 2.277  HL32 R9A 109 
R9A HL21 1HL2 H  0 0 N N N 7.842  11.709 27.606 2.083   0.451  1.086  HL21 R9A 110 
R9A HL22 2HL2 H  0 0 N N N 7.105  11.780 25.938 2.043   -0.713 -0.260 HL22 R9A 111 
R9A HL41 1HL4 H  0 0 N N N 6.955  10.052 24.639 4.534   0.778  0.731  HL41 R9A 112 
R9A HL42 2HL4 H  0 0 N N N 7.908  8.522  24.994 4.495   -0.386 -0.615 HL42 R9A 113 
R9A HBG  HBG  H  0 1 N N N 6.852  18.735 23.484 -6.817  -1.571 -1.454 HBG  R9A 114 
R9A HL11 1HL1 H  0 0 N N N 9.898  12.027 26.775 1.229   -2.473 1.286  HL11 R9A 115 
R9A HL12 2HL1 H  0 0 N N N 9.695  10.675 25.620 1.269   -1.308 2.632  HL12 R9A 116 
R9A HBH  HBH  H  0 1 N N N 6.990  18.969 24.613 -8.908  -2.474 -0.400 HBH  R9A 117 
R9A HBH1 1HBH H  0 0 N N N 6.422  19.760 23.193 -9.110  -0.854 0.343  HBH1 R9A 118 
R9A HBF  HBF  H  0 1 N N N 5.352  17.136 23.207 -5.747  -2.753 -0.052 HBF  R9A 119 
R9A HBE  HBE  H  0 1 N N N 4.544  18.072 23.009 -8.221  -2.922 1.503  HBE  R9A 120 
R9A HBE1 1HBE H  0 0 N N N 5.113  17.286 24.424 ?       ?      ?      HBE1 R9A 121 
R9A HBD  HBD  H  0 1 N N N 3.775  15.741 24.106 -6.892  -4.052 3.213  HBD  R9A 122 
R9A HBD1 1HBD H  0 0 N N N 3.205  16.529 22.689 ?       ?      ?      HBD1 R9A 123 
R9A HBC  HBC  H  0 1 N N N 4.456  14.055 22.900 -4.502  -4.207 1.931  HBC  R9A 124 
R9A HBC1 1HBC H  0 0 N N N 3.882  14.846 21.476 -4.564  -3.335 3.473  HBC1 R9A 125 
R9A HBB  HBB  H  0 1 N N N 5.762  14.846 20.713 -3.839  -2.385 0.856  HBB  R9A 126 
R9A HBB1 1HBB H  0 0 N N N 6.338  14.050 22.143 -3.719  -1.552 2.425  HBB1 R9A 127 
# 
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 
R9A CM2 NNG  SING N N 1   
R9A CM2 HM23 SING N N 2   
R9A CM2 HM22 SING N N 3   
R9A CM2 HM21 SING N N 4   
R9A NNG CM1  SING N N 5   
R9A NNG CNE  SING N N 6   
R9A CM1 HM13 SING N N 7   
R9A CM1 HM12 SING N N 8   
R9A CM1 HM11 SING N N 9   
R9A CNE CNF  SING Y N 10  
R9A CNE CND  DOUB Y N 11  
R9A CNF CNA  DOUB Y N 12  
R9A CNF HNF  SING N N 13  
R9A CNA CNB  SING Y N 14  
R9A CNA OL5  SING N N 15  
R9A CNB CNC  DOUB Y N 16  
R9A CNB HNB  SING N N 17  
R9A CNC CND  SING Y N 18  
R9A CNC HNC  SING N N 19  
R9A CND HND  SING N N 20  
R9A OL5 CL4  SING N N 21  
R9A CL4 CL3  SING N N 22  
R9A CL4 HL91 SING N N 23  
R9A CL4 HL92 SING N N 24  
R9A CL3 CL2  SING N N 25  
R9A CL3 HL81 SING N N 26  
R9A CL3 HL82 SING N N 27  
R9A CL2 CL1  SING N N 28  
R9A CL2 HL71 SING N N 29  
R9A CL2 HL72 SING N N 30  
R9A CL1 CL0  SING N N 31  
R9A CL1 HL61 SING N N 32  
R9A CL1 HL62 SING N N 33  
R9A CAK CAJ  SING Y N 34  
R9A CAK CAB  SING Y N 35  
R9A CAK CA0  DOUB N N 36  
R9A CAJ CAI  DOUB Y N 37  
R9A CAJ HAJ  SING N N 38  
R9A CAB CAC  DOUB Y N 39  
R9A CAB NAA  SING N N 40  
R9A CAC CAH  SING Y N 41  
R9A CAC NAD  SING N N 42  
R9A CAH CAI  SING Y N 43  
R9A CAH CAG  DOUB N N 44  
R9A CA0 CAM  SING N N 45  
R9A CA0 CL8  SING N N 46  
R9A CAI HAI  SING N N 47  
R9A CAG CAF  SING N N 48  
R9A CAG HAG  SING N N 49  
R9A CAF CAE  DOUB N N 50  
R9A CAF HAF  SING N N 51  
R9A CAE NAD  SING N N 52  
R9A CAE HAE  SING N N 53  
R9A NAD RU   SING N N 54  
R9A NAA CAN  SING N N 55  
R9A NAA RU   SING N N 56  
R9A CAN CAM  DOUB N N 57  
R9A CAN HAN  SING N N 58  
R9A CAM HAM  SING N N 59  
R9A RU  NCL  SING N N 60  
R9A RU  NCA  SING N N 61  
R9A RU  NBL  SING N N 62  
R9A RU  NBA  SING N N 63  
R9A NCL CCK  SING N N 64  
R9A NCL CCG  SING N N 65  
R9A CCK CCJ  SING N N 66  
R9A CCK HCK  SING N N 67  
R9A CCK HCK1 SING N N 68  
R9A CCJ CCI  SING N N 69  
R9A CCJ HCJ  SING N N 70  
R9A CCJ HCJ1 SING N N 71  
R9A CCI CCH  DOUB N N 72  
R9A CCI HCI  SING N N 73  
R9A CCG CCH  SING N N 74  
R9A CCG CCF  SING N N 75  
R9A CCG HCG  SING N N 76  
R9A CCH HCH  SING N N 77  
R9A CCF CCE  SING N N 78  
R9A CCF NCA  SING N N 79  
R9A CCF HCF  SING N N 80  
R9A CCE CCD  SING N N 81  
R9A CCE HCE  SING N N 82  
R9A CCE HCE1 SING N N 83  
R9A CCD CCC  SING N N 84  
R9A CCD HCD  SING N N 85  
R9A CCD HCD1 SING N N 86  
R9A CCC CCB  SING N N 87  
R9A CCC HCC  SING N N 88  
R9A CCC HCC1 SING N N 89  
R9A CCB NCA  SING N N 90  
R9A CCB HCB  SING N N 91  
R9A CCB HCB1 SING N N 92  
R9A NBL CBK  SING N N 93  
R9A NBL CBG  SING N N 94  
R9A CBK CBJ  SING N N 95  
R9A CBK HBK  SING N N 96  
R9A CBK HBK1 SING N N 97  
R9A CL0 CL5  SING N N 98  
R9A CL0 HL51 SING N N 99  
R9A CL0 HL52 SING N N 100 
R9A CBJ CBI  SING N N 101 
R9A CBJ HBJ  SING N N 102 
R9A CBJ HBJ1 SING N N 103 
R9A CBI CBH  SING N N 104 
R9A CBI HBI  SING N N 105 
R9A CBI HBI1 SING N N 106 
R9A CL6 CL7  SING N N 107 
R9A CL6 CL5  SING N N 108 
R9A CL6 HL31 SING N N 109 
R9A CL6 HL32 SING N N 110 
R9A CL7 CL8  SING N N 111 
R9A CL7 HL21 SING N N 112 
R9A CL7 HL22 SING N N 113 
R9A CL5 HL41 SING N N 114 
R9A CL5 HL42 SING N N 115 
R9A CBG CBH  SING N N 116 
R9A CBG CBF  SING N N 117 
R9A CBG HBG  SING N N 118 
R9A CL8 HL11 SING N N 119 
R9A CL8 HL12 SING N N 120 
R9A CBH HBH  SING N N 121 
R9A CBH HBH1 SING N N 122 
R9A CBF CBE  SING N N 123 
R9A CBF NBA  SING N N 124 
R9A CBF HBF  SING N N 125 
R9A CBE CBD  SING N N 126 
R9A CBE HBE  SING N N 127 
R9A CBE HBE1 SING N N 128 
R9A CBD CBC  SING N N 129 
R9A CBD HBD  SING N N 130 
R9A CBD HBD1 SING N N 131 
R9A CBC CBB  SING N N 132 
R9A CBC HBC  SING N N 133 
R9A CBC HBC1 SING N N 134 
R9A CBB NBA  SING N N 135 
R9A CBB HBB  SING N N 136 
R9A CBB HBB1 SING N N 137 
# 
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 
R9A SMILES           ACDLabs              10.04 O(c1cccc(N(C)C)c1)CCCCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 
R9A InChI            InChI                1.02b 
;InChI=1/C29H35N3O.C10H18N2.C10H16N2.Ru/c1-32(2)25-14-10-15-26(22-25)33-21-9-7-5-3-4-6-8-12-23-18-20-31-29-27(23)17-16-24-13-11-19-30-28(24)29;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-11,13-20,22H,3-9,12,21H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/rC49H69N7ORu/c1-50(2)41-22-18-23-42(38-41)57-37-17-7-5-3-4-6-8-20-39-30-36-56-49-43(39)29-28-40-21-19-35-55(48(40)49)58(56,51-31-13-9-24-44(51)45-25-10-14-32-52(45)58)53-33-15-11-26-46(53)47-27-12-16-34-54(47)58/h9,18-19,21-24,28-30,35-36,38,44-47H,3-8,10-17,20,25-27,31-34,37H2,1-2H3
;
R9A InChIKey         InChI                1.02b KSZLCAAYKNWBHP-BRAQEGRHAF 
R9A SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc(OCCCCCCCCCC2=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 
R9A SMILES           CACTVS               3.341 CN(C)c1cccc(OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1 
R9A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 
R9A SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 
# 
_pdbx_chem_comp_identifier.comp_id           R9A 
_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'R)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[9-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)nonyl]oxy}-N,N-dimethylanilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium" 
# 
