data_R6A
# 
_chem_comp.id                                    R6A 
_chem_comp.name                                  "RUTHENIUM WIRE, 6 CARBON LINKER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H63 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-{[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEXYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-22 
_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                        831.109 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R6A 
_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 
R6A CM2  CM2  C  0 1 N N N 4.352  -0.766 25.819 14.821 -0.952 1.059  CM2  R6A 1   
R6A NNG  NNG  N  0 1 N N N 3.768  -0.311 24.562 13.855 -0.212 0.243  NNG  R6A 2   
R6A CM1  CM1  C  0 1 N N N 2.576  -0.993 24.059 14.325 0.742  -0.764 CM1  R6A 3   
R6A CNE  CNE  C  0 1 Y N N 4.335  0.772  23.852 12.485 -0.417 0.425  CNE  R6A 4   
R6A CNF  CNF  C  0 1 Y N N 5.398  1.506  24.398 11.569 0.288  -0.343 CNF  R6A 5   
R6A CNA  CNA  C  0 1 Y N N 5.967  2.578  23.703 10.211 0.077  -0.164 CNA  R6A 6   
R6A CNB  CNB  C  0 1 Y N N 5.467  2.936  22.452 9.770  -0.828 0.791  CNB  R6A 7   
R6A CNC  CNC  C  0 1 Y N N 4.418  2.213  21.896 10.684 -1.525 1.560  CNC  R6A 8   
R6A CND  CND  C  0 1 Y N N 3.847  1.140  22.590 12.038 -1.322 1.380  CND  R6A 9   
R6A OL5  OL5  O  0 1 N N N 6.982  3.310  24.276 9.311  0.761  -0.919 OL5  R6A 10  
R6A CL4  CL4  C  0 1 N N N 6.717  3.841  25.590 8.013  0.335  -0.500 CL4  R6A 11  
R6A CL3  CL3  C  0 1 N N N 7.434  5.134  25.972 6.947  1.071  -1.315 CL3  R6A 12  
R6A CL2  CL2  C  0 1 N N N 7.828  6.018  24.799 5.557  0.615  -0.867 CL2  R6A 13  
R6A CL1  CL1  C  0 1 N N N 8.965  6.935  25.231 4.492  1.351  -1.682 CL1  R6A 14  
R6A CAK  CAK  C  0 1 Y N N 8.918  11.900 25.414 -0.049 1.897  -0.659 CAK  R6A 15  
R6A CAJ  CAJ  C  0 1 Y N N 8.874  12.000 26.817 0.466  3.116  -0.046 CAJ  R6A 16  
R6A CAB  CAB  C  0 1 Y N N 8.613  13.096 24.629 -1.373 1.393  -0.265 CAB  R6A 17  
R6A CAC  CAC  C  0 1 Y N N 8.271  14.333 25.296 -2.111 2.061  0.608  CAC  R6A 18  
R6A CAH  CAH  C  0 1 Y N N 8.237  14.382 26.758 -1.623 3.317  1.190  CAH  R6A 19  
R6A CA0  CA0  C  0 1 N N N 9.247  10.703 24.584 0.668  1.183  -1.608 CA0  R6A 20  
R6A CAI  CAI  C  0 1 Y N N 8.543  13.210 27.470 -0.292 3.802  0.844  CAI  R6A 21  
R6A CAG  CAG  C  0 1 N N N 7.903  15.619 27.304 -2.452 4.010  2.062  CAG  R6A 22  
R6A CAF  CAF  C  0 1 N N N 7.627  16.700 26.444 -3.737 3.504  2.340  CAF  R6A 23  
R6A CAE  CAE  C  0 1 N N N 7.675  16.589 25.039 -4.175 2.351  1.796  CAE  R6A 24  
R6A NAD  NAD  N  0 1 N N N 7.997  15.417 24.465 -3.374 1.581  0.968  NAD  R6A 25  
R6A NAA  NAA  N  0 1 N N N 8.620  13.150 23.239 -1.858 0.202  -0.816 NAA  R6A 26  
R6A CAN  CAN  C  0 1 N N N 8.918  12.053 22.541 -1.110 -0.431 -1.798 CAN  R6A 27  
R6A CAM  CAM  C  0 1 N N N 9.231  10.844 23.183 0.100  0.024  -2.176 CAM  R6A 28  
R6A RU   RU   RU 0 0 N N N 8.124  14.994 22.443 -3.632 -0.230 0.075  RU   R6A 29  
R6A NCL  NCL  N  0 1 N N N 7.532  16.834 21.722 -3.680 -2.253 -0.542 NCL  R6A 30  
R6A CCK  CCK  C  0 1 N N N 8.361  17.776 21.248 -3.850 -2.394 -1.971 CCK  R6A 31  
R6A CCJ  CCJ  C  0 1 N N N 7.839  18.985 20.784 -3.885 -3.896 -2.317 CCJ  R6A 32  
R6A CCI  CCI  C  0 1 N N N 6.461  19.214 20.812 -2.598 -4.588 -1.860 CCI  R6A 33  
R6A CCG  CCG  C  0 1 N N R 6.146  17.035 21.760 -2.332 -2.794 -0.223 CCG  R6A 34  
R6A CCH  CCH  C  0 1 N N N 5.599  18.233 21.304 -2.386 -4.310 -0.357 CCH  R6A 35  
R6A CCF  CCF  C  0 1 N N R 5.384  15.867 22.320 -1.808 -2.237 1.060  CCF  R6A 36  
R6A CCE  CCE  C  0 1 N N N 3.912  15.835 22.450 -1.364 -3.217 2.138  CCE  R6A 37  
R6A CCD  CCD  C  0 1 N N N 3.350  14.733 22.932 -0.484 -2.393 3.102  CCD  R6A 38  
R6A CCC  CCC  C  0 1 N N N 4.234  13.643 23.315 -1.282 -1.193 3.620  CCC  R6A 39  
R6A CCB  CCB  C  0 1 N N N 5.553  13.790 23.163 -1.899 -0.388 2.466  CCB  R6A 40  
R6A NCA  NCA  N  0 1 N N N 6.073  14.855 22.683 -2.755 -1.283 1.694  NCA  R6A 41  
R6A NBL  NBL  N  0 1 N N N 8.246  14.618 20.418 -5.566 -0.536 0.892  NBL  R6A 42  
R6A CBK  CBK  C  0 1 N N N 7.193  14.345 19.630 -5.530 -0.394 2.328  CBK  R6A 43  
R6A CL0  CL0  C  0 1 N N N 8.989  8.219  24.416 3.102  0.896  -1.234 CL0  R6A 44  
R6A CBJ  CBJ  C  0 1 N N N 7.392  14.106 18.267 -6.945 -0.527 2.904  CBJ  R6A 45  
R6A CBI  CBI  C  0 1 N N N 8.678  14.151 17.721 -7.892 0.483  2.257  CBI  R6A 46  
R6A CL5  CL5  C  0 1 N N N 9.591  9.371  25.214 2.037  1.631  -2.050 CL5  R6A 47  
R6A CBG  CBG  C  0 1 N N R 9.543  14.671 19.895 -6.410 0.520  0.286  CBG  R6A 48  
R6A CBH  CBH  C  0 1 N N N 9.771  14.437 18.539 -7.850 0.330  0.728  CBH  R6A 49  
R6A CBF  CBF  C  0 1 N N S 10.581 14.990 20.924 -6.183 0.344  -1.212 CBF  R6A 50  
R6A CBE  CBE  C  0 1 N N N 12.027 15.102 20.620 -7.001 1.244  -2.088 CBE  R6A 51  
R6A CBD  CBD  C  0 1 N N N 12.850 15.389 21.618 -6.639 1.232  -3.361 CBD  R6A 52  
R6A CBC  CBC  C  0 1 N N N 12.258 15.573 22.938 -5.479 0.373  -3.786 CBC  R6A 53  
R6A CBB  CBB  C  0 1 N N N 10.934 15.447 23.090 -4.331 0.386  -2.772 CBB  R6A 54  
R6A NBA  NBA  N  0 1 N N N 10.158 15.168 22.116 -4.767 0.671  -1.452 NBA  R6A 55  
R6A HM23 3HM2 H  0 0 N N N 3.910  -1.734 26.099 15.739 -1.100 0.490  HM23 R6A 56  
R6A HM22 2HM2 H  0 0 N N N 4.146  -0.027 26.607 14.401 -1.920 1.330  HM22 R6A 57  
R6A HM21 1HM2 H  0 0 N N N 5.439  -0.881 25.698 15.042 -0.385 1.963  HM21 R6A 58  
R6A HM13 3HM1 H  0 0 N N N 2.865  -1.959 23.618 13.939 1.735  -0.532 HM13 R6A 59  
R6A HM12 2HM1 H  0 0 N N N 2.093  -0.369 23.292 13.971 0.436  -1.749 HM12 R6A 60  
R6A HM11 1HM1 H  0 0 N N N 1.874  -1.164 24.888 15.415 0.766  -0.761 HM11 R6A 61  
R6A HNF  HNF  H  0 1 N N N 5.783  1.239  25.371 11.914 0.992  -1.086 HNF  R6A 62  
R6A HNB  HNB  H  0 1 N N N 5.893  3.772  21.917 8.712  -0.990 0.934  HNB  R6A 63  
R6A HNC  HNC  H  0 1 N N N 4.040  2.481  20.920 10.338 -2.229 2.302  HNC  R6A 64  
R6A HND  HND  H  0 1 N N N 3.026  0.592  22.151 12.750 -1.867 1.982  HND  R6A 65  
R6A HL61 1HL6 H  0 0 N N N 7.094  3.082  26.291 7.914  -0.739 -0.658 HL61 R6A 66  
R6A HL62 2HL6 H  0 0 N N N 5.637  4.043  25.644 7.880  0.560  0.558  HL62 R6A 67  
R6A HL51 1HL5 H  0 0 N N N 8.370  4.837  26.467 7.046  2.145  -1.157 HL51 R6A 68  
R6A HL52 2HL5 H  0 0 N N N 6.757  5.714  26.616 7.080  0.846  -2.374 HL52 R6A 69  
R6A HL41 1HL4 H  0 0 N N N 6.965  6.621  24.481 5.458  -0.459 -1.025 HL41 R6A 70  
R6A HL42 2HL4 H  0 0 N N N 8.158  5.391  23.958 5.425  0.841  0.191  HL42 R6A 71  
R6A HL31 1HL3 H  0 0 N N N 9.916  6.406  25.070 4.591  2.425  -1.524 HL31 R6A 72  
R6A HL32 2HL3 H  0 0 N N N 8.829  7.192  26.292 4.624  1.126  -2.741 HL32 R6A 73  
R6A HAJ  HAJ  H  0 1 N N N 9.100  11.128 27.412 1.448  3.489  -0.291 HAJ  R6A 74  
R6A HAI  HAI  H  0 1 N N N 8.525  13.234 28.550 0.088  4.706  1.294  HAI  R6A 75  
R6A HAG  HAG  H  0 1 N N N 7.856  15.748 28.375 -2.116 4.927  2.522  HAG  R6A 76  
R6A HAF  HAF  H  0 1 N N N 7.368  17.654 26.879 -4.392 4.052  3.007  HAF  R6A 77  
R6A HAE  HAE  H  0 1 N N N 7.453  17.448 24.423 -5.195 2.057  2.003  HAE  R6A 78  
R6A HAN  HAN  H  0 1 N N N 8.919  12.095 21.462 -1.495 -1.308 -2.300 HAN  R6A 79  
R6A HAM  HAM  H  0 1 N N N 9.470  9.984  22.575 0.650  -0.516 -2.937 HAM  R6A 80  
R6A HCK  HCK  H  0 1 N N N 9.130  17.996 22.025 -3.014 -1.953 -2.510 HCK  R6A 81  
R6A HCK1 1HCK H  0 0 N N N 8.985  17.326 20.441 -4.788 -1.943 -2.293 HCK1 R6A 82  
R6A HCJ  HCJ  H  0 1 N N N 8.344  19.817 21.328 -3.987 -4.006 -3.397 HCJ  R6A 83  
R6A HCJ1 1HCJ H  0 0 N N N 8.200  19.146 19.742 -4.739 -4.355 -1.822 HCJ1 R6A 84  
R6A HCI  HCI  H  0 1 N N N 6.063  20.151 20.452 -1.753 -4.198 -2.425 HCI  R6A 85  
R6A HCG  HCG  H  0 1 N N N 5.237  17.654 21.575 -1.637 -2.449 -1.010 HCG  R6A 86  
R6A HCH  HCH  H  0 1 N N N 4.532  18.398 21.331 -1.448 -4.740 -0.028 HCH  R6A 87  
R6A HCF  HCF  H  0 1 N N N 4.483  16.524 22.327 -0.902 -1.655 0.784  HCF  R6A 88  
R6A HCE  HCE  H  0 1 N N N 3.581  16.709 23.058 -0.781 -4.014 1.693  HCE  R6A 89  
R6A HCE1 1HCE H  0 0 N N N 3.454  16.076 21.463 -2.231 -3.602 2.661  HCE1 R6A 90  
R6A HCD  HCD  H  0 1 N N N 2.593  14.356 22.205 0.401  -2.041 2.574  HCD  R6A 91  
R6A HCD1 1HCD H  0 0 N N N 2.696  14.999 23.795 -0.186 -3.019 3.943  HCD1 R6A 92  
R6A HCC  HCC  H  0 1 N N N 4.024  13.368 24.375 -0.618 -0.544 4.195  HCC  R6A 93  
R6A HCC1 1HCC H  0 0 N N N 3.913  12.718 22.782 -2.079 -1.551 4.274  HCC1 R6A 94  
R6A HCB  HCB  H  0 1 N N N 6.030  13.598 24.152 -1.107 0.008  1.834  HCB  R6A 95  
R6A HCB1 1HCB H  0 0 N N N 5.920  12.931 22.554 -2.493 0.430  2.873  HCB1 R6A 96  
R6A HBK  HBK  H  0 1 N N N 6.445  15.165 19.741 -5.087 0.540  2.649  HBK  R6A 97  
R6A HBK1 1HBK H  0 0 N N N 6.640  13.480 20.065 -4.919 -1.208 2.754  HBK1 R6A 98  
R6A HL21 1HL2 H  0 0 N N N 7.954  8.482  24.151 3.003  -0.178 -1.392 HL21 R6A 99  
R6A HL22 2HL2 H  0 0 N N N 9.596  8.056  23.513 2.969  1.121  -0.176 HL22 R6A 100 
R6A HBJ  HBJ  H  0 1 N N N 6.742  14.805 17.691 -6.911 -0.349 3.981  HBJ  R6A 101 
R6A HBJ1 1HBJ H  0 0 N N N 6.939  13.119 18.015 -7.315 -1.537 2.723  HBJ1 R6A 102 
R6A HBI  HBI  H  0 1 N N N 8.873  13.187 17.196 -7.581 1.494  2.524  HBI  R6A 103 
R6A HBI1 1HBI H  0 0 N N N 8.676  14.872 16.870 -8.908 0.313  2.611  HBI1 R6A 104 
R6A HL11 1HL1 H  0 0 N N N 9.178  9.347  26.233 2.135  2.705  -1.892 HL11 R6A 105 
R6A HL12 2HL1 H  0 0 N N N 10.685 9.258  25.236 2.169  1.406  -3.108 HL12 R6A 106 
R6A HBG  HBG  H  0 1 N N N 10.226 14.596 19.017 -6.063 1.513  0.568  HBG  R6A 107 
R6A HBH  HBH  H  0 1 N N N 10.328 15.303 18.110 -8.483 1.087  0.269  HBH  R6A 108 
R6A HBH1 1HBH H  0 0 N N N 10.526 13.623 18.434 -8.197 -0.664 0.450  HBH1 R6A 109 
R6A HBF  HBF  H  0 1 N N N 11.444 14.960 20.218 -6.381 -0.700 -1.467 HBF  R6A 110 
R6A HBE  HBE  H  0 1 N N N 12.172 15.844 19.801 -7.804 1.840  -1.715 HBE  R6A 111 
R6A HBE1 1HBE H  0 0 N N N 12.370 14.166 20.121 ?      ?      ?      HBE1 R6A 112 
R6A HBD  HBD  H  0 1 N N N 13.649 14.613 21.675 -7.163 1.828  -4.090 HBD  R6A 113 
R6A HBD1 1HBD H  0 0 N N N 13.454 16.289 21.354 ?      ?      ?      HBD1 R6A 114 
R6A HBC  HBC  H  0 1 N N N 12.568 16.569 23.331 -5.105 0.738  -4.745 HBC  R6A 115 
R6A HBC1 1HBC H  0 0 N N N 12.765 14.886 23.655 -5.829 -0.653 -3.910 HBC1 R6A 116 
R6A HBB  HBB  H  0 1 N N N 10.558 16.384 23.564 -3.636 1.189  -3.098 HBB  R6A 117 
R6A HBB1 1HBB H  0 0 N N N 10.757 14.691 23.890 -3.771 -0.535 -2.856 HBB1 R6A 118 
# 
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 
R6A CM2 NNG  SING N N 1   
R6A CM2 HM23 SING N N 2   
R6A CM2 HM22 SING N N 3   
R6A CM2 HM21 SING N N 4   
R6A NNG CM1  SING N N 5   
R6A NNG CNE  SING N N 6   
R6A CM1 HM13 SING N N 7   
R6A CM1 HM12 SING N N 8   
R6A CM1 HM11 SING N N 9   
R6A CNE CNF  SING Y N 10  
R6A CNE CND  DOUB Y N 11  
R6A CNF CNA  DOUB Y N 12  
R6A CNF HNF  SING N N 13  
R6A CNA CNB  SING Y N 14  
R6A CNA OL5  SING N N 15  
R6A CNB CNC  DOUB Y N 16  
R6A CNB HNB  SING N N 17  
R6A CNC CND  SING Y N 18  
R6A CNC HNC  SING N N 19  
R6A CND HND  SING N N 20  
R6A OL5 CL4  SING N N 21  
R6A CL4 CL3  SING N N 22  
R6A CL4 HL61 SING N N 23  
R6A CL4 HL62 SING N N 24  
R6A CL3 CL2  SING N N 25  
R6A CL3 HL51 SING N N 26  
R6A CL3 HL52 SING N N 27  
R6A CL2 CL1  SING N N 28  
R6A CL2 HL41 SING N N 29  
R6A CL2 HL42 SING N N 30  
R6A CL1 CL0  SING N N 31  
R6A CL1 HL31 SING N N 32  
R6A CL1 HL32 SING N N 33  
R6A CAK CAJ  SING Y N 34  
R6A CAK CAB  SING Y N 35  
R6A CAK CA0  DOUB N N 36  
R6A CAJ CAI  DOUB Y N 37  
R6A CAJ HAJ  SING N N 38  
R6A CAB CAC  DOUB Y N 39  
R6A CAB NAA  SING N N 40  
R6A CAC CAH  SING Y N 41  
R6A CAC NAD  SING N N 42  
R6A CAH CAI  SING Y N 43  
R6A CAH CAG  DOUB N N 44  
R6A CA0 CAM  SING N N 45  
R6A CA0 CL5  SING N N 46  
R6A CAI HAI  SING N N 47  
R6A CAG CAF  SING N N 48  
R6A CAG HAG  SING N N 49  
R6A CAF CAE  DOUB N N 50  
R6A CAF HAF  SING N N 51  
R6A CAE NAD  SING N N 52  
R6A CAE HAE  SING N N 53  
R6A NAD RU   SING N N 54  
R6A NAA CAN  SING N N 55  
R6A NAA RU   SING N N 56  
R6A CAN CAM  DOUB N N 57  
R6A CAN HAN  SING N N 58  
R6A CAM HAM  SING N N 59  
R6A RU  NCL  SING N N 60  
R6A RU  NCA  SING N N 61  
R6A RU  NBL  SING N N 62  
R6A RU  NBA  SING N N 63  
R6A NCL CCK  SING N N 64  
R6A NCL CCG  SING N N 65  
R6A CCK CCJ  SING N N 66  
R6A CCK HCK  SING N N 67  
R6A CCK HCK1 SING N N 68  
R6A CCJ CCI  SING N N 69  
R6A CCJ HCJ  SING N N 70  
R6A CCJ HCJ1 SING N N 71  
R6A CCI CCH  DOUB N N 72  
R6A CCI HCI  SING N N 73  
R6A CCG CCH  SING N N 74  
R6A CCG CCF  SING N N 75  
R6A CCG HCG  SING N N 76  
R6A CCH HCH  SING N N 77  
R6A CCF CCE  SING N N 78  
R6A CCF NCA  SING N N 79  
R6A CCF HCF  SING N N 80  
R6A CCE CCD  SING N N 81  
R6A CCE HCE  SING N N 82  
R6A CCE HCE1 SING N N 83  
R6A CCD CCC  SING N N 84  
R6A CCD HCD  SING N N 85  
R6A CCD HCD1 SING N N 86  
R6A CCC CCB  SING N N 87  
R6A CCC HCC  SING N N 88  
R6A CCC HCC1 SING N N 89  
R6A CCB NCA  SING N N 90  
R6A CCB HCB  SING N N 91  
R6A CCB HCB1 SING N N 92  
R6A NBL CBK  SING N N 93  
R6A NBL CBG  SING N N 94  
R6A CBK CBJ  SING N N 95  
R6A CBK HBK  SING N N 96  
R6A CBK HBK1 SING N N 97  
R6A CL0 CL5  SING N N 98  
R6A CL0 HL21 SING N N 99  
R6A CL0 HL22 SING N N 100 
R6A CBJ CBI  SING N N 101 
R6A CBJ HBJ  SING N N 102 
R6A CBJ HBJ1 SING N N 103 
R6A CBI CBH  SING N N 104 
R6A CBI HBI  SING N N 105 
R6A CBI HBI1 SING N N 106 
R6A CL5 HL11 SING N N 107 
R6A CL5 HL12 SING N N 108 
R6A CBG CBH  SING N N 109 
R6A CBG CBF  SING N N 110 
R6A CBG HBG  SING N N 111 
R6A CBH HBH  SING N N 112 
R6A CBH HBH1 SING N N 113 
R6A CBF CBE  SING N N 114 
R6A CBF NBA  SING N N 115 
R6A CBF HBF  SING N N 116 
R6A CBE CBD  SING N N 117 
R6A CBE HBE  SING N N 118 
R6A CBE HBE1 SING N N 119 
R6A CBD CBC  SING N N 120 
R6A CBD HBD  SING N N 121 
R6A CBD HBD1 SING N N 122 
R6A CBC CBB  SING N N 123 
R6A CBC HBC  SING N N 124 
R6A CBC HBC1 SING N N 125 
R6A CBB NBA  SING N N 126 
R6A CBB HBB  SING N N 127 
R6A CBB HBB1 SING N N 128 
# 
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 
R6A SMILES           ACDLabs              10.04 O(c1cccc(N(C)C)c1)CCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 
R6A InChI            InChI                1.02b 
;InChI=1/C26H29N3O.C10H18N2.C10H16N2.Ru/c1-29(2)22-11-7-12-23(19-22)30-18-6-4-3-5-9-20-15-17-28-26-24(20)14-13-21-10-8-16-27-25(21)26;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-8,10-17,19H,3-6,9,18H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t;;9?,10-;/m..1./s1/rC46H63N7ORu/c1-47(2)38-19-15-20-39(35-38)54-34-14-4-3-5-17-36-27-33-53-46-40(36)26-25-37-18-16-32-52(45(37)46)55(53,48-28-10-6-21-41(48)42-22-7-11-29-49(42)55)50-30-12-8-23-43(50)44-24-9-13-31-51(44)55/h6,15-16,18-21,25-27,32-33,35,41-44H,3-5,7-14,17,22-24,28-31,34H2,1-2H3/t41?,42-,43?,44?/m1/s1
;
R6A InChIKey         InChI                1.02b RKXMPCOTPJFIKP-CJQHZFDZBG 
R6A SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc(OCCCCCCC2=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 
R6A SMILES           CACTVS               3.341 CN(C)c1cccc(OCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1 
R6A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 
R6A SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 
# 
_pdbx_chem_comp_identifier.comp_id           R6A 
_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-{[6-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)hexyl]oxy}-N,N-dimethylanilinato(2-)][(6R)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium" 
# 
