data_R7U
# 
_chem_comp.id                                    R7U 
_chem_comp.name                                  "RUTHENIUM WIRE, 7 CARBON LINKER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H65 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-{[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEPTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-24 
_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                        845.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R7U 
_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 
R7U CM2  CM2  C  0 1 N N N 2.474  -1.021 24.345 16.352 0.525  -0.109 CM2  R7U 1   
R7U NNG  NNG  N  0 1 N N N 3.721  -0.369 24.749 15.030 1.051  -0.459 NNG  R7U 2   
R7U CM1  CM1  C  0 1 N N N 4.364  -0.797 25.989 14.916 2.279  -1.249 CM1  R7U 3   
R7U CNE  CNE  C  0 1 Y N N 4.297  0.654  23.967 13.878 0.381  -0.039 CNE  R7U 4   
R7U CNF  CNF  C  0 1 Y N N 5.467  1.296  24.394 12.626 0.882  -0.365 CNF  R7U 5   
R7U CNA  CNA  C  0 1 Y N N 6.036  2.314  23.628 11.485 0.211  0.048  CNA  R7U 6   
R7U CNB  CNB  C  0 1 Y N N 5.447  2.695  22.430 11.598 -0.952 0.796  CNB  R7U 7   
R7U CNC  CNC  C  0 1 Y N N 4.292  2.064  21.998 12.846 -1.446 1.125  CNC  R7U 8   
R7U CND  CND  C  0 1 Y N N 3.711  1.049  22.755 13.985 -0.784 0.711  CND  R7U 9   
R7U OL5  OL5  O  0 1 N N N 7.174  2.951  24.048 10.257 0.695  -0.275 OL5  R7U 10  
R7U CL4  CL4  C  0 1 N N N 7.210  3.541  25.347 9.298  -0.201 0.291  CL4  R7U 11  
R7U CL3  CL3  C  0 1 N N N 7.212  5.058  25.218 7.886  0.289  -0.037 CL3  R7U 12  
R7U CL2  CL2  C  0 1 N N N 8.364  5.702  25.977 6.860  -0.670 0.568  CL2  R7U 13  
R7U CL1  CL1  C  0 1 N N N 8.741  7.047  25.369 5.448  -0.180 0.240  CL1  R7U 14  
R7U CAK  CAK  C  0 1 Y N N 9.913  11.340 23.918 -0.100 -1.615 -0.299 CAK  R7U 15  
R7U CAJ  CAJ  C  0 1 Y N N 10.365 11.338 22.586 0.484  -2.575 -1.229 CAJ  R7U 16  
R7U CAB  CAB  C  0 1 Y N N 9.114  12.464 24.395 -1.475 -1.142 -0.516 CAB  R7U 17  
R7U CAC  CAC  C  0 1 Y N N 8.819  13.544 23.476 -2.168 -1.569 -1.558 CAC  R7U 18  
R7U CAH  CAH  C  0 1 Y N N 9.309  13.502 22.095 -1.573 -2.495 -2.530 CAH  R7U 19  
R7U CA0  CA0  C  0 1 N N N 10.153 10.300 24.945 0.594  -1.126 0.800  CA0  R7U 20  
R7U CAI  CAI  C  0 1 Y N N 10.070 12.396 21.694 -0.222 -2.994 -2.307 CAI  R7U 21  
R7U CAG  CAG  C  0 1 N N N 8.966  14.586 21.295 -2.326 -2.863 -3.637 CAG  R7U 22  
R7U CAF  CAF  C  0 1 N N N 8.193  15.623 21.843 -3.628 -2.345 -3.796 CAF  R7U 23  
R7U CAE  CAE  C  0 1 N N N 7.750  15.610 23.179 -4.173 -1.512 -2.889 CAE  R7U 24  
R7U NAD  NAD  N  0 1 N N N 8.053  14.578 23.990 -3.475 -1.125 -1.753 NAD  R7U 25  
R7U NAA  NAA  N  0 1 N N N 8.614  12.580 25.695 -2.050 -0.226 0.373  NAA  R7U 26  
R7U CAN  CAN  C  0 1 N N N 8.856  11.612 26.591 -1.256 0.307  1.375  CAN  R7U 27  
R7U CAM  CAM  C  0 1 N N N 9.615  10.481 26.233 -0.006 -0.139 1.608  CAM  R7U 28  
R7U RU   RU   RU 0 0 N N N 7.535  14.323 25.980 -3.996 0.037  -0.162 RU   R7U 29  
R7U NCL  NCL  N  0 1 N N N 9.099  15.676 26.107 -4.473 1.406  1.380  NCL  R7U 30  
R7U CCK  CCK  C  0 1 N N N 10.308 15.264 26.104 -4.029 0.910  2.669  CCK  R7U 31  
R7U CCJ  CCJ  C  0 1 N N N 11.350 16.100 26.185 -4.341 1.943  3.765  CCJ  R7U 32  
R7U CCI  CCI  C  0 1 N N N 11.115 17.536 26.278 -3.631 3.265  3.463  CCI  R7U 33  
R7U CCG  CCG  C  0 1 N N R 8.790  16.916 26.183 -3.647 2.616  1.095  CCG  R7U 34  
R7U CCH  CCH  C  0 1 N N N 9.853  17.944 26.277 -4.047 3.726  2.055  CCH  R7U 35  
R7U CCF  CCF  C  0 1 N N S 7.327  17.240 26.176 -3.856 2.948  -0.361 CCF  R7U 36  
R7U CCE  CCE  C  0 1 N N N 6.771  18.515 26.250 -3.112 4.161  -0.905 CCE  R7U 37  
R7U CCD  CCD  C  0 1 N N N 5.382  18.634 26.229 -3.721 4.435  -2.297 CCD  R7U 38  
R7U CCC  CCC  C  0 1 N N N 4.584  17.489 26.136 -3.560 3.180  -3.167 CCC  R7U 39  
R7U CCB  CCB  C  0 1 N N N 5.167  16.222 26.062 -4.223 1.980  -2.446 CCB  R7U 40  
R7U NCA  NCA  N  0 1 N N N 6.505  16.108 26.085 -3.508 1.794  -1.207 NCA  R7U 41  
R7U NBL  NBL  N  0 1 N N N 5.958  12.987 25.917 -6.039 -0.185 -0.698 NBL  R7U 42  
R7U CBK  CBK  C  0 1 N N N 5.627  12.445 24.810 -6.557 1.000  -1.333 CBK  R7U 43  
R7U CL0  CL0  C  0 1 N N N 9.789  6.863  24.279 4.421  -1.139 0.846  CL0  R7U 44  
R7U CBJ  CBJ  C  0 1 N N N 4.616  11.577 24.719 -8.079 0.949  -1.509 CBJ  R7U 45  
R7U CBI  CBI  C  0 1 N N N 3.860  11.232 25.916 -8.805 0.619  -0.204 CBI  R7U 46  
R7U CL6  CL6  C  0 1 N N N 10.957 9.075  24.593 1.983  -1.608 1.123  CL6  R7U 47  
R7U CL5  CL5  C  0 1 N N N 10.163 8.192  23.633 3.010  -0.649 0.517  CL5  R7U 48  
R7U CBG  CBG  C  0 1 N N R 5.356  12.747 27.018 -6.735 -0.357 0.600  CBG  R7U 49  
R7U CBH  CBH  C  0 1 N N N 4.218  11.807 27.055 -8.199 -0.686 0.356  CBH  R7U 50  
R7U CBF  CBF  C  0 1 N N R 5.871  13.464 28.226 -5.976 -1.282 1.503  CBF  R7U 51  
R7U CBE  CBE  C  0 1 N N N 5.374  13.359 29.516 -6.632 -2.595 1.847  CBE  R7U 52  
R7U CBD  CBD  C  0 1 N N N 5.991  14.115 30.508 -5.862 -3.354 2.614  CBD  R7U 53  
R7U CBC  CBC  C  0 1 N N N 7.072  14.945 30.214 -4.503 -2.861 3.027  CBC  R7U 54  
R7U CBB  CBB  C  0 1 N N N 7.549  15.030 28.912 -3.784 -2.049 1.948  CBB  R7U 55  
R7U NBA  NBA  N  0 1 N N N 6.958  14.302 27.958 -4.681 -1.670 0.887  NBA  R7U 56  
R7U HM23 3HM2 H  0 0 N N N 2.702  -1.989 23.874 16.465 -0.478 -0.522 HM23 R7U 57  
R7U HM22 2HM2 H  0 0 N N N 1.941  -0.380 23.627 16.451 0.485  0.976  HM22 R7U 58  
R7U HM21 1HM2 H  0 0 N N N 1.842  -1.185 25.230 17.123 1.176  -0.521 HM21 R7U 59  
R7U HM13 3HM1 H  0 0 N N N 3.944  -1.763 26.305 14.369 3.029  -0.678 HM13 R7U 60  
R7U HM12 2HM1 H  0 0 N N N 4.186  -0.046 26.772 14.382 2.067  -2.176 HM12 R7U 61  
R7U HM11 1HM1 H  0 0 N N N 5.446  -0.905 25.823 15.912 2.655  -1.482 HM11 R7U 62  
R7U HNF  HNF  H  0 1 N N N 5.932  1.001  25.323 12.539 1.787  -0.947 HNF  R7U 63  
R7U HNB  HNB  H  0 1 N N N 5.888  3.482  21.836 10.709 -1.473 1.121  HNB  R7U 64  
R7U HNC  HNC  H  0 1 N N N 3.837  2.362  21.065 12.931 -2.352 1.708  HNC  R7U 65  
R7U HND  HND  H  0 1 N N N 2.809  0.566  22.409 14.960 -1.172 0.969  HND  R7U 66  
R7U HL71 1HL7 H  0 0 N N N 8.122  3.217  25.871 9.443  -1.198 -0.125 HL71 R7U 67  
R7U HL72 2HL7 H  0 0 N N N 6.325  3.223  25.918 9.428  -0.236 1.373  HL72 R7U 68  
R7U HL61 1HL6 H  0 0 N N N 6.272  5.435  25.648 7.742  1.286  0.379  HL61 R7U 69  
R7U HL62 2HL6 H  0 0 N N N 7.306  5.318  24.153 7.757  0.325  -1.119 HL62 R7U 70  
R7U HL51 1HL5 H  0 0 N N N 9.237  5.035  25.918 7.004  -1.667 0.152  HL51 R7U 71  
R7U HL52 2HL5 H  0 0 N N N 8.059  5.857  27.023 6.990  -0.705 1.650  HL52 R7U 72  
R7U HL41 1HL4 H  0 0 N N N 9.156  7.692  26.158 5.304  0.817  0.656  HL41 R7U 73  
R7U HL42 2HL4 H  0 0 N N N 7.844  7.510  24.932 5.318  -0.145 -0.842 HL42 R7U 74  
R7U HAJ  HAJ  H  0 1 N N N 10.955 10.504 22.234 1.481  -2.961 -1.075 HAJ  R7U 75  
R7U HAI  HAI  H  0 1 N N N 10.440 12.350 20.680 0.219  -3.695 -3.001 HAI  R7U 76  
R7U HAG  HAG  H  0 1 N N N 9.290  14.630 20.266 -1.918 -3.539 -4.372 HAG  R7U 77  
R7U HAF  HAF  H  0 1 N N N 7.929  16.462 21.216 -4.207 -2.626 -4.667 HAF  R7U 78  
R7U HAE  HAE  H  0 1 N N N 7.163  16.434 23.557 -5.176 -1.138 -3.050 HAE  R7U 79  
R7U HAN  HAN  H  0 1 N N N 8.466  11.700 27.594 -1.596 1.147  1.965  HAN  R7U 80  
R7U HAM  HAM  H  0 1 N N N 9.792  9.720  26.979 0.550  0.273  2.442  HAM  R7U 81  
R7U HCB  HCB  H  0 1 N N N 10.449 14.637 25.193 -2.961 0.711  2.674  HCB  R7U 82  
R7U HCK1 1HCK H  0 0 N N N 10.412 14.515 26.924 -4.531 -0.017 2.937  HCK1 R7U 83  
R7U HCC  HCC  H  0 1 N N N 11.990 15.788 27.043 -3.996 1.558  4.725  HCC  R7U 84  
R7U HCJ1 1HCJ H  0 0 N N N 12.029 15.906 25.322 -5.417 2.109  3.804  HCJ1 R7U 85  
R7U HCD  HCD  H  0 1 N N N 11.934 18.237 26.345 -2.553 3.115  3.492  HCD  R7U 86  
R7U HCG  HCG  H  0 1 N N N 9.110  17.984 26.194 -2.589 2.383  1.245  HCG  R7U 87  
R7U HCE  HCE  H  0 1 N N N 9.608  18.994 26.343 -3.522 4.643  1.802  HCE  R7U 88  
R7U HCF  HCF  H  0 1 N N N 7.421  18.349 26.249 -4.934 3.155  -0.491 HCF  R7U 89  
R7U HCH  HCH  H  0 1 N N N 7.202  19.147 25.439 -2.059 3.930  -0.996 HCH  R7U 90  
R7U HCE1 1HCE H  0 0 N N N 7.166  19.031 27.156 -3.279 5.010  -0.253 HCE1 R7U 91  
R7U HCI  HCI  H  0 1 N N N 5.100  19.329 25.404 -3.201 5.268  -2.767 HCI  R7U 92  
R7U HCD1 1HCD H  0 0 N N N 5.064  19.214 27.127 -4.779 4.667  -2.195 HCD1 R7U 93  
R7U HCJ  HCJ  H  0 1 N N N 3.866  17.494 26.989 -2.504 2.970  -3.305 HCJ  R7U 94  
R7U HCC1 1HCC H  0 0 N N N 3.900  17.610 25.264 -4.049 3.334  -4.123 HCC1 R7U 95  
R7U HCK  HCK  H  0 1 N N N 4.781  15.705 25.152 -4.196 1.109  -3.077 HCK  R7U 96  
R7U HCB1 1HCB H  0 0 N N N 4.742  15.586 26.873 -5.244 2.314  -2.242 HCB1 R7U 97  
R7U HBB  HBB  H  0 1 N N N 5.440  13.262 24.075 -6.150 1.024  -2.361 HBB  R7U 98  
R7U HBK1 1HBK H  0 0 N N N 6.535  11.954 24.388 -6.278 1.899  -0.796 HBK1 R7U 99  
R7U HL31 1HL3 H  0 0 N N N 9.369  6.207  23.502 4.566  -2.136 0.430  HL31 R7U 100 
R7U HL32 2HL3 H  0 0 N N N 10.691 6.420  24.726 4.551  -1.174 1.927  HL32 R7U 101 
R7U HBC  HBC  H  0 1 N N N 4.994  10.637 24.253 -8.326 0.189  -2.256 HBC  R7U 102 
R7U HBJ1 1HBJ H  0 0 N N N 3.905  11.938 23.940 -8.428 1.918  -1.876 HBJ1 R7U 103 
R7U HBD  HBD  H  0 1 N N N 2.776  11.420 25.734 -9.865 0.477  -0.398 HBD  R7U 104 
R7U HBI1 1HBI H  0 0 N N N 3.862  10.125 26.046 -8.660 1.426  0.511  HBI1 R7U 105 
R7U HL11 1HL1 H  0 0 N N N 11.176 8.509  25.510 2.128  -2.605 0.707  HL11 R7U 106 
R7U HL12 2HL1 H  0 0 N N N 11.898 9.382  24.112 2.113  -1.643 2.205  HL12 R7U 107 
R7U HL21 1HL2 H  0 0 N N N 9.236  8.719  23.363 2.865  0.348  0.933  HL21 R7U 108 
R7U HL22 2HL2 H  0 0 N N N 10.778 7.993  22.743 2.880  -0.614 -0.564 HL22 R7U 109 
R7U HBG  HBG  H  0 1 N N N 4.546  12.195 27.550 -6.721 0.631  1.105  HBG  R7U 110 
R7U HBE  HBE  H  0 1 N N N 4.416  11.019 27.819 -8.283 -1.481 -0.374 HBE  R7U 111 
R7U HBH1 1HBH H  0 0 N N N 3.334  12.317 27.504 -8.678 -0.946 1.292  HBH1 R7U 112 
R7U HBF  HBF  H  0 1 N N N 5.119  13.018 28.917 -5.825 -0.750 2.445  HBF  R7U 113 
R7U HBH  HBH  H  0 1 N N N 5.367  12.287 29.822 -7.598 -2.869 1.509  HBH  R7U 114 
R7U HBE1 1HBE H  0 0 N N N 4.282  13.582 29.509 ?      ?      ?      HBE1 R7U 115 
R7U HBI  HBI  H  0 1 N N N 6.299  13.424 31.328 -6.204 -4.321 2.943  HBI  R7U 116 
R7U HBD1 1HBD H  0 0 N N N 5.209  14.731 31.010 ?      ?      ?      HBD1 R7U 117 
R7U HBJ  HBJ  H  0 1 N N N 6.833  15.974 30.570 -3.882 -3.723 3.287  HBJ  R7U 118 
R7U HBC1 1HBC H  0 0 N N N 7.920  14.669 30.883 -4.617 -2.234 3.915  HBC1 R7U 119 
R7U HBK  HBK  H  0 1 N N N 7.551  16.100 28.599 -2.982 -2.678 1.534  HBK  R7U 120 
R7U HBB1 1HBB H  0 0 N N N 8.641  14.803 28.913 -3.316 -1.180 2.404  HBB1 R7U 121 
# 
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 
R7U CM2 NNG  SING N N 1   
R7U CM2 HM23 SING N N 2   
R7U CM2 HM22 SING N N 3   
R7U CM2 HM21 SING N N 4   
R7U NNG CM1  SING N N 5   
R7U NNG CNE  SING N N 6   
R7U CM1 HM13 SING N N 7   
R7U CM1 HM12 SING N N 8   
R7U CM1 HM11 SING N N 9   
R7U CNE CNF  SING Y N 10  
R7U CNE CND  DOUB Y N 11  
R7U CNF CNA  DOUB Y N 12  
R7U CNF HNF  SING N N 13  
R7U CNA CNB  SING Y N 14  
R7U CNA OL5  SING N N 15  
R7U CNB CNC  DOUB Y N 16  
R7U CNB HNB  SING N N 17  
R7U CNC CND  SING Y N 18  
R7U CNC HNC  SING N N 19  
R7U CND HND  SING N N 20  
R7U OL5 CL4  SING N N 21  
R7U CL4 CL3  SING N N 22  
R7U CL4 HL71 SING N N 23  
R7U CL4 HL72 SING N N 24  
R7U CL3 CL2  SING N N 25  
R7U CL3 HL61 SING N N 26  
R7U CL3 HL62 SING N N 27  
R7U CL2 CL1  SING N N 28  
R7U CL2 HL51 SING N N 29  
R7U CL2 HL52 SING N N 30  
R7U CL1 CL0  SING N N 31  
R7U CL1 HL41 SING N N 32  
R7U CL1 HL42 SING N N 33  
R7U CAK CAJ  SING Y N 34  
R7U CAK CAB  SING Y N 35  
R7U CAK CA0  DOUB N N 36  
R7U CAJ CAI  DOUB Y N 37  
R7U CAJ HAJ  SING N N 38  
R7U CAB CAC  DOUB Y N 39  
R7U CAB NAA  SING N N 40  
R7U CAC CAH  SING Y N 41  
R7U CAC NAD  SING N N 42  
R7U CAH CAI  SING Y N 43  
R7U CAH CAG  DOUB N N 44  
R7U CA0 CAM  SING N N 45  
R7U CA0 CL6  SING N N 46  
R7U CAI HAI  SING N N 47  
R7U CAG CAF  SING N N 48  
R7U CAG HAG  SING N N 49  
R7U CAF CAE  DOUB N N 50  
R7U CAF HAF  SING N N 51  
R7U CAE NAD  SING N N 52  
R7U CAE HAE  SING N N 53  
R7U NAD RU   SING N N 54  
R7U NAA CAN  SING N N 55  
R7U NAA RU   SING N N 56  
R7U CAN CAM  DOUB N N 57  
R7U CAN HAN  SING N N 58  
R7U CAM HAM  SING N N 59  
R7U RU  NCL  SING N N 60  
R7U RU  NCA  SING N N 61  
R7U RU  NBL  SING N N 62  
R7U RU  NBA  SING N N 63  
R7U NCL CCK  SING N N 64  
R7U NCL CCG  SING N N 65  
R7U CCK CCJ  SING N N 66  
R7U CCK HCB  SING N N 67  
R7U CCK HCK1 SING N N 68  
R7U CCJ CCI  SING N N 69  
R7U CCJ HCC  SING N N 70  
R7U CCJ HCJ1 SING N N 71  
R7U CCI CCH  DOUB N N 72  
R7U CCI HCD  SING N N 73  
R7U CCG CCH  SING N N 74  
R7U CCG CCF  SING N N 75  
R7U CCG HCG  SING N N 76  
R7U CCH HCE  SING N N 77  
R7U CCF CCE  SING N N 78  
R7U CCF NCA  SING N N 79  
R7U CCF HCF  SING N N 80  
R7U CCE CCD  SING N N 81  
R7U CCE HCH  SING N N 82  
R7U CCE HCE1 SING N N 83  
R7U CCD CCC  SING N N 84  
R7U CCD HCI  SING N N 85  
R7U CCD HCD1 SING N N 86  
R7U CCC CCB  SING N N 87  
R7U CCC HCJ  SING N N 88  
R7U CCC HCC1 SING N N 89  
R7U CCB NCA  SING N N 90  
R7U CCB HCK  SING N N 91  
R7U CCB HCB1 SING N N 92  
R7U NBL CBK  SING N N 93  
R7U NBL CBG  SING N N 94  
R7U CBK CBJ  SING N N 95  
R7U CBK HBB  SING N N 96  
R7U CBK HBK1 SING N N 97  
R7U CL0 CL5  SING N N 98  
R7U CL0 HL31 SING N N 99  
R7U CL0 HL32 SING N N 100 
R7U CBJ CBI  SING N N 101 
R7U CBJ HBC  SING N N 102 
R7U CBJ HBJ1 SING N N 103 
R7U CBI CBH  SING N N 104 
R7U CBI HBD  SING N N 105 
R7U CBI HBI1 SING N N 106 
R7U CL6 CL5  SING N N 107 
R7U CL6 HL11 SING N N 108 
R7U CL6 HL12 SING N N 109 
R7U CL5 HL21 SING N N 110 
R7U CL5 HL22 SING N N 111 
R7U CBG CBH  SING N N 112 
R7U CBG CBF  SING N N 113 
R7U CBG HBG  SING N N 114 
R7U CBH HBE  SING N N 115 
R7U CBH HBH1 SING N N 116 
R7U CBF CBE  SING N N 117 
R7U CBF NBA  SING N N 118 
R7U CBF HBF  SING N N 119 
R7U CBE CBD  SING N N 120 
R7U CBE HBH  SING N N 121 
R7U CBE HBE1 SING N N 122 
R7U CBD CBC  SING N N 123 
R7U CBD HBI  SING N N 124 
R7U CBD HBD1 SING N N 125 
R7U CBC CBB  SING N N 126 
R7U CBC HBJ  SING N N 127 
R7U CBC HBC1 SING N N 128 
R7U CBB NBA  SING N N 129 
R7U CBB HBK  SING N N 130 
R7U CBB HBB1 SING N N 131 
# 
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 
R7U SMILES           ACDLabs              10.04 O(c1cccc(N(C)C)c1)CCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 
R7U InChI            InChI                1.02b 
;InChI=1/C27H31N3O.C10H18N2.C10H16N2.Ru/c1-30(2)23-12-8-13-24(20-23)31-19-7-5-3-4-6-10-21-16-18-29-27-25(21)15-14-22-11-9-17-28-26(22)27;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h8-9,11-18,20H,3-7,10,19H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t;;9-,10?;/m..1./s1/rC47H65N7ORu/c1-48(2)39-20-16-21-40(36-39)55-35-15-5-3-4-6-18-37-28-34-54-47-41(37)27-26-38-19-17-33-53(46(38)47)56(54,49-29-11-7-22-42(49)43-23-8-12-30-50(43)56)51-31-13-9-24-44(51)45-25-10-14-32-52(45)56/h7,16-17,19-22,26-28,33-34,36,42-45H,3-6,8-15,18,23-25,29-32,35H2,1-2H3/t42-,43?,44?,45?/m1/s1
;
R7U InChIKey         InChI                1.02b IMQTUEGSOQVAKT-VZXRPMFLBK 
R7U SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc(OCCCCCCCC2=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 
R7U SMILES           CACTVS               3.341 CN(C)c1cccc(OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1 
R7U SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 
R7U SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 
# 
_pdbx_chem_comp_identifier.comp_id           R7U 
_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-{[7-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)heptyl]oxy}-N,N-dimethylanilinato(2-)][(6R)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium" 
# 
