data_R5B
# 
_chem_comp.id                                    R5B 
_chem_comp.name                                  "RUTHENIUM WIRE WC5" 
_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                     R5B 
_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 
R5B CM2  CM2  C  0 1 N N N 4.373  -0.648 25.851 14.351 0.150  -0.468 CM2  R5B 1   
R5B NNG  NNG  N  0 1 N N N 3.720  -0.242 24.610 13.007 0.606  -0.834 NNG  R5B 2   
R5B CM1  CM1  C  0 1 N N N 2.513  -0.949 24.191 12.838 1.652  -1.845 CM1  R5B 3   
R5B CNE  CNE  C  0 1 Y N N 4.250  0.797  23.821 11.887 0.042  -0.218 CNE  R5B 4   
R5B CNF  CNF  C  0 1 Y N N 5.384  1.503  24.254 10.614 0.477  -0.560 CNF  R5B 5   
R5B CNA  CNA  C  0 1 Y N N 5.921  2.544  23.489 9.505  -0.089 0.049  CNA  R5B 6   
R5B CNB  CNB  C  0 1 Y N N 5.331  2.875  22.273 9.670  -1.080 1.006  CNB  R5B 7   
R5B CNC  CNC  C  0 1 Y N N 4.219  2.181  21.829 10.939 -1.508 1.350  CNC  R5B 8   
R5B CND  CND  C  0 1 Y N N 3.666  1.140  22.593 12.046 -0.950 0.741  CND  R5B 9   
R5B OL5  OL5  O  0 1 N N N 7.023  3.239  23.943 8.257  0.330  -0.287 OL5  R5B 10  
R5B CL4  CL4  C  0 1 N N N 7.142  3.638  25.321 7.339  -0.427 0.505  CL4  R5B 11  
R5B CL3  CL3  C  0 1 N N N 7.137  5.151  25.525 5.908  -0.002 0.173  CL3  R5B 12  
R5B CL2  CL2  C  0 1 N N N 7.615  5.903  24.295 4.925  -0.813 1.020  CL2  R5B 13  
R5B CL1  CL1  C  0 1 N N N 8.155  7.284  24.646 3.493  -0.388 0.689  CL1  R5B 14  
R5B CL0  CL0  C  0 1 N N N 8.670  7.931  23.369 2.511  -1.198 1.536  CL0  R5B 15  
R5B CAK  CAK  C  0 1 Y N N 12.554 10.478 20.645 -1.227 -2.849 -1.611 CAK  R5B 16  
R5B CAJ  CAJ  C  0 1 Y N N 11.754 9.357  20.372 0.134  -3.300 -1.341 CAJ  R5B 17  
R5B CAB  CAB  C  0 1 Y N N 12.364 11.169 21.923 -1.759 -1.685 -0.889 CAB  R5B 18  
R5B CAC  CAC  C  0 1 Y N N 11.366 10.686 22.864 -1.012 -1.044 -0.005 CAC  R5B 19  
R5B CAH  CAH  C  0 1 Y N N 10.560 9.512  22.530 0.361  -1.488 0.273  CAH  R5B 20  
R5B CAI  CAI  C  0 1 Y N N 10.784 8.886  21.288 0.897  -2.645 -0.433 CAI  R5B 21  
R5B CAG  CAG  C  0 1 N N N 9.579  9.122  23.586 1.102  -0.780 1.210  CAG  R5B 22  
R5B CA0  CA0  C  0 1 N N N 13.532 11.016 19.811 -2.050 -3.482 -2.533 CA0  R5B 23  
R5B CAF  CAF  C  0 1 N N N 9.513  9.896  24.761 0.527  0.336  1.853  CAF  R5B 24  
R5B CAE  CAE  C  0 1 N N N 10.342 11.010 24.978 -0.731 0.736  1.590  CAE  R5B 25  
R5B NAD  NAD  N  0 1 N N N 11.244 11.392 24.058 -1.528 0.064  0.672  NAD  R5B 26  
R5B NAA  NAA  N  0 1 N N N 13.091 12.292 22.310 -3.063 -1.256 -1.143 NAA  R5B 27  
R5B CAN  CAN  C  0 1 N N N 14.025 12.775 21.475 -3.836 -1.931 -2.078 CAN  R5B 28  
R5B CAM  CAM  C  0 1 N N N 14.252 12.150 20.233 -3.357 -2.996 -2.747 CAM  R5B 29  
R5B RU   RU   RU 0 0 N N N 12.544 12.996 24.177 -3.435 0.352  0.040  RU   R5B 30  
R5B NCL  NCL  N  0 1 N N N 10.796 13.995 23.712 -3.609 2.205  1.060  NCL  R5B 31  
R5B CCK  CCK  C  0 1 N N N 10.415 14.076 22.495 -3.457 1.977  2.497  CCK  R5B 32  
R5B CCJ  CCJ  C  0 1 N N N 9.292  14.709 22.139 -3.540 3.334  3.211  CCJ  R5B 33  
R5B CCI  CCI  C  0 1 N N N 8.466  15.336 23.166 -2.449 4.289  2.719  CCI  R5B 34  
R5B CCG  CCG  C  0 1 N N S 10.143 14.513 24.683 -2.357 2.934  0.687  CCG  R5B 35  
R5B CCH  CCH  C  0 1 N N N 8.882  15.243 24.423 -2.487 4.366  1.179  CCH  R5B 36  
R5B CCF  CCF  C  0 1 N N R 10.729 14.329 26.051 -1.987 2.708  -0.738 CCF  R5B 37  
R5B CCE  CCE  C  0 1 N N N 10.195 14.800 27.249 -1.783 3.919  -1.635 CCE  R5B 38  
R5B CCD  CCD  C  0 1 N N N 10.880 14.531 28.433 -0.992 3.404  -2.856 CCD  R5B 39  
R5B CCC  CCC  C  0 1 N N N 12.073 13.806 28.401 -1.739 2.234  -3.500 CCC  R5B 40  
R5B CCB  CCB  C  0 1 N N N 12.585 13.345 27.187 -2.110 1.164  -2.465 CCB  R5B 41  
R5B NCA  NCA  N  0 1 N N N 11.925 13.606 26.048 -2.937 1.790  -1.433 NCA  R5B 42  
R5B NBL  NBL  N  0 1 N N N 14.319 12.057 24.684 -5.504 0.346  -0.437 NBL  R5B 43  
R5B CBK  CBK  C  0 1 N N N 14.349 10.792 24.851 -5.659 0.594  -1.872 CBK  R5B 44  
R5B CBJ  CBJ  C  0 1 N N N 15.475 10.144 25.174 -7.153 0.537  -2.215 CBJ  R5B 45  
R5B CBI  CBI  C  0 1 N N N 16.716 10.889 25.345 -7.754 -0.824 -1.856 CBI  R5B 46  
R5B CBG  CBG  C  0 1 N N R 15.357 12.798 24.810 -5.896 -1.087 -0.287 CBG  R5B 47  
R5B CBH  CBH  C  0 1 N N N 16.664 12.202 25.168 -7.409 -1.177 -0.396 CBH  R5B 48  
R5B CBF  CBF  C  0 1 N N S 15.159 14.265 24.578 -5.234 -1.735 0.881  CBF  R5B 49  
R5B CBE  CBE  C  0 1 N N N 16.139 15.252 24.664 -6.116 -2.285 1.967  CBE  R5B 50  
R5B CBD  CBD  C  0 1 N N N 15.771 16.574 24.416 -5.440 -2.798 2.983  CBD  R5B 51  
R5B CBC  CBC  C  0 1 N N N 14.448 16.881 24.092 -3.938 -2.800 2.977  CBC  R5B 52  
R5B CBB  CBB  C  0 1 N N N 13.487 15.871 24.013 -3.302 -1.665 2.180  CBB  R5B 53  
R5B NBA  NBA  N  0 1 N N N 13.840 14.600 24.251 -4.311 -0.793 1.593  NBA  R5B 54  
R5B HM23 3HM2 H  0 0 N N N 3.962  -1.613 26.183 15.015 0.253  -1.326 HM23 R5B 55  
R5B HM22 2HM2 H  0 0 N N N 4.194  0.113  26.625 14.310 -0.896 -0.164 HM22 R5B 56  
R5B HM21 1HM2 H  0 0 N N N 5.455  -0.750 25.680 14.727 0.755  0.357  HM21 R5B 57  
R5B HM13 3HM1 H  0 0 N N N 2.791  -1.912 23.739 12.324 2.505  -1.403 HM13 R5B 58  
R5B HM12 2HM1 H  0 0 N N N 1.969  -0.341 23.453 12.249 1.263  -2.676 HM12 R5B 59  
R5B HM11 1HM1 H  0 0 N N N 1.869  -1.127 25.065 13.816 1.966  -2.210 HM11 R5B 60  
R5B HNF  HNF  H  0 1 N N N 5.849  1.238  25.192 10.488 1.249  -1.305 HNF  R5B 61  
R5B HNB  HNB  H  0 1 N N N 5.742  3.675  21.675 8.806  -1.518 1.484  HNB  R5B 62  
R5B HNC  HNC  H  0 1 N N N 3.770  2.443  20.882 11.064 -2.279 2.095  HNC  R5B 63  
R5B HND  HND  H  0 1 N N N 2.797  0.607  22.237 13.037 -1.286 1.011  HND  R5B 64  
R5B HL51 1HL5 H  0 0 N N N 8.112  3.266  25.683 7.463  -1.488 0.288  HL51 R5B 65  
R5B HL52 2HL5 H  0 0 N N N 6.289  3.216  25.873 7.536  -0.247 1.561  HL52 R5B 66  
R5B HL41 1HL4 H  0 0 N N N 7.827  5.382  26.350 5.784  1.059  0.389  HL41 R5B 67  
R5B HL42 2HL4 H  0 0 N N N 6.109  5.469  25.751 5.711  -0.183 -0.884 HL42 R5B 68  
R5B HL31 1HL3 H  0 0 N N N 6.757  6.033  23.619 5.049  -1.874 0.804  HL31 R5B 69  
R5B HL32 2HL3 H  0 0 N N N 8.418  5.322  23.817 5.122  -0.632 2.077  HL32 R5B 70  
R5B HL21 1HL2 H  0 0 N N N 8.968  7.198  25.382 3.370  0.674  0.905  HL21 R5B 71  
R5B HL22 2HL2 H  0 0 N N N 7.354  7.900  25.081 3.297  -0.568 -0.368 HL22 R5B 72  
R5B HL11 1HL1 H  0 0 N N N 7.788  8.304  22.828 2.634  -2.260 1.320  HL11 R5B 73  
R5B HL12 2HL1 H  0 0 N N N 9.239  7.171  22.814 2.708  -1.018 2.593  HL12 R5B 74  
R5B HAI  HAI  H  0 1 N N N 11.883 8.838  19.434 0.532  -4.156 -1.865 HAI  R5B 75  
R5B HAJ  HAJ  H  0 1 N N N 10.196 8.018  21.027 1.904  -2.980 -0.233 HAJ  R5B 76  
R5B HAG  HAG  H  0 1 N N N 13.736 10.567 18.850 -1.693 -4.339 -3.083 HAG  R5B 77  
R5B HAM  HAM  H  0 1 N N N 8.799  9.623  25.524 1.113  0.888  2.579  HAM  R5B 78  
R5B HAN  HAN  H  0 1 N N N 10.253 11.568 25.899 -1.130 1.601  2.106  HAN  R5B 79  
R5B HAE  HAE  H  0 1 N N N 14.603 13.643 21.756 -4.846 -1.594 -2.275 HAE  R5B 80  
R5B HAF  HAF  H  0 1 N N N 15.009 12.557 19.578 -3.994 -3.493 -3.469 HAF  R5B 81  
R5B HBB  HBB  H  0 1 N N N 11.253 14.518 21.907 -2.489 1.520  2.694  HBB  R5B 82  
R5B HCK1 1HCK H  0 0 N N N 10.363 13.040 22.087 -4.253 1.327  2.852  HCK1 R5B 83  
R5B HBC  HBC  H  0 1 N N N 8.657  14.005 21.552 -3.421 3.180  4.286  HBC  R5B 84  
R5B HCJ1 1HCJ H  0 0 N N N 9.543  15.474 21.368 -4.519 3.780  3.023  HCJ1 R5B 85  
R5B HBD  HBD  H  0 1 N N N 7.553  15.855 22.913 -1.475 3.921  3.040  HBD  R5B 86  
R5B HCG  HCG  H  0 1 N N N 9.286  15.112 25.070 -1.543 2.474  1.288  HCG  R5B 87  
R5B HBE  HBE  H  0 1 N N N 8.318  15.686 25.231 -1.654 4.955  0.813  HBE  R5B 88  
R5B HCF  HCF  H  0 1 N N N 9.926  14.885 26.589 -1.009 2.178  -0.713 HCF  R5B 89  
R5B HBH  HBH  H  0 1 N N N 10.033 15.900 27.166 -1.209 4.672  -1.109 HBH  R5B 90  
R5B HCE1 1HCE H  0 0 N N N 9.146  14.435 27.346 -2.745 4.306  -1.951 HCE1 R5B 91  
R5B HBI  HBI  H  0 1 N N N 10.180 14.026 29.138 -0.006 3.070  -2.533 HBI  R5B 92  
R5B HCD1 1HCD H  0 0 N N N 11.068 15.496 28.958 -0.884 4.209  -3.583 HCD1 R5B 93  
R5B HBJ  HBJ  H  0 1 N N N 12.863 14.408 28.909 -1.103 1.784  -4.267 HBJ  R5B 94  
R5B HCC1 1HCC H  0 0 N N N 11.974 12.937 29.092 -2.650 2.607  -3.973 HCC1 R5B 95  
R5B HBK  HBK  H  0 1 N N N 13.633 13.710 27.082 -1.205 0.762  -2.012 HBK  R5B 96  
R5B HCB1 1HCB H  0 0 N N N 12.741 12.244 27.263 -2.669 0.364  -2.947 HCB1 R5B 97  
R5B HCB  HCB  H  0 1 N N N 13.937 10.318 23.930 -5.124 -0.170 -2.435 HCB  R5B 98  
R5B HBK1 1HBK H  0 0 N N N 13.577 10.532 25.613 -5.263 1.578  -2.117 HBK1 R5B 99  
R5B HCC  HCC  H  0 1 N N N 15.289 9.550  26.099 -7.281 0.713  -3.286 HCC  R5B 100 
R5B HBJ1 1HBJ H  0 0 N N N 15.647 9.338  24.423 -7.679 1.318  -1.663 HBJ1 R5B 101 
R5B HCD  HCD  H  0 1 N N N 17.146 10.667 26.350 -7.343 -1.586 -2.519 HCD  R5B 102 
R5B HBI1 1HBI H  0 0 N N N 17.502 10.457 24.683 -8.836 -0.785 -1.976 HBI1 R5B 103 
R5B HBG  HBG  H  0 1 N N N 16.452 12.830 25.019 -5.495 -1.608 -1.185 HBG  R5B 104 
R5B HCE  HCE  H  0 1 N N N 17.063 12.711 26.076 -7.731 -2.187 -0.169 HCE  R5B 105 
R5B HBH1 1HBH H  0 0 N N N 17.424 12.500 24.409 -7.864 -0.460 0.279  HBH1 R5B 106 
R5B HBF  HBF  H  0 1 N N N 16.216 14.576 24.747 -4.626 -2.568 0.490  HBF  R5B 107 
R5B HCH  HCH  H  0 1 N N N 16.628 15.193 25.665 -7.178 -2.256 1.918  HCH  R5B 108 
R5B HBE1 1HBE H  0 0 N N N 16.988 14.980 23.995 ?      ?      ?      HBE1 R5B 109 
R5B HCI  HCI  H  0 1 N N N 16.433 16.980 23.616 -5.967 -3.220 3.827  HCI  R5B 110 
R5B HBD1 1HBD H  0 0 N N N 16.073 17.194 25.292 ?      ?      ?      HBD1 R5B 111 
R5B HCJ  HCJ  H  0 1 N N N 14.084 17.656 24.806 -3.596 -3.752 2.557  HCJ  R5B 112 
R5B HBC1 1HBC H  0 0 N N N 14.445 17.443 23.129 -3.584 -2.741 4.011  HBC1 R5B 113 
R5B HCK  HCK  H  0 1 N N N 13.000 15.922 23.012 -2.691 -2.092 1.381  HCK  R5B 114 
R5B HBB1 1HBB H  0 0 N N N 12.638 16.136 24.686 -2.661 -1.080 2.841  HBB1 R5B 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 
R5B CM2 NNG  SING N N 1   
R5B CM2 HM23 SING N N 2   
R5B CM2 HM22 SING N N 3   
R5B CM2 HM21 SING N N 4   
R5B NNG CM1  SING N N 5   
R5B NNG CNE  SING N N 6   
R5B CM1 HM13 SING N N 7   
R5B CM1 HM12 SING N N 8   
R5B CM1 HM11 SING N N 9   
R5B CNE CNF  SING Y N 10  
R5B CNE CND  DOUB Y N 11  
R5B CNF CNA  DOUB Y N 12  
R5B CNF HNF  SING N N 13  
R5B CNA CNB  SING Y N 14  
R5B CNA OL5  SING N N 15  
R5B CNB CNC  DOUB Y N 16  
R5B CNB HNB  SING N N 17  
R5B CNC CND  SING Y N 18  
R5B CNC HNC  SING N N 19  
R5B CND HND  SING N N 20  
R5B OL5 CL4  SING N N 21  
R5B CL4 CL3  SING N N 22  
R5B CL4 HL51 SING N N 23  
R5B CL4 HL52 SING N N 24  
R5B CL3 CL2  SING N N 25  
R5B CL3 HL41 SING N N 26  
R5B CL3 HL42 SING N N 27  
R5B CL2 CL1  SING N N 28  
R5B CL2 HL31 SING N N 29  
R5B CL2 HL32 SING N N 30  
R5B CL1 CL0  SING N N 31  
R5B CL1 HL21 SING N N 32  
R5B CL1 HL22 SING N N 33  
R5B CL0 CAG  SING N N 34  
R5B CL0 HL11 SING N N 35  
R5B CL0 HL12 SING N N 36  
R5B CAK CAJ  SING Y N 37  
R5B CAK CAB  SING Y N 38  
R5B CAK CA0  DOUB N N 39  
R5B CAJ CAI  DOUB Y N 40  
R5B CAJ HAI  SING N N 41  
R5B CAB CAC  DOUB Y N 42  
R5B CAB NAA  SING N N 43  
R5B CAC CAH  SING Y N 44  
R5B CAC NAD  SING N N 45  
R5B CAH CAI  SING Y N 46  
R5B CAH CAG  DOUB N N 47  
R5B CAI HAJ  SING N N 48  
R5B CAG CAF  SING N N 49  
R5B CA0 CAM  SING N N 50  
R5B CA0 HAG  SING N N 51  
R5B CAF CAE  DOUB N N 52  
R5B CAF HAM  SING N N 53  
R5B CAE NAD  SING N N 54  
R5B CAE HAN  SING N N 55  
R5B NAD RU   SING N N 56  
R5B NAA CAN  SING N N 57  
R5B NAA RU   SING N N 58  
R5B CAN CAM  DOUB N N 59  
R5B CAN HAE  SING N N 60  
R5B CAM HAF  SING N N 61  
R5B RU  NCL  SING N N 62  
R5B RU  NCA  SING N N 63  
R5B RU  NBL  SING N N 64  
R5B RU  NBA  SING N N 65  
R5B NCL CCK  SING N N 66  
R5B NCL CCG  SING N N 67  
R5B CCK CCJ  SING N N 68  
R5B CCK HBB  SING N N 69  
R5B CCK HCK1 SING N N 70  
R5B CCJ CCI  SING N N 71  
R5B CCJ HBC  SING N N 72  
R5B CCJ HCJ1 SING N N 73  
R5B CCI CCH  DOUB N N 74  
R5B CCI HBD  SING N N 75  
R5B CCG CCH  SING N N 76  
R5B CCG CCF  SING N N 77  
R5B CCG HCG  SING N N 78  
R5B CCH HBE  SING N N 79  
R5B CCF CCE  SING N N 80  
R5B CCF NCA  SING N N 81  
R5B CCF HCF  SING N N 82  
R5B CCE CCD  SING N N 83  
R5B CCE HBH  SING N N 84  
R5B CCE HCE1 SING N N 85  
R5B CCD CCC  SING N N 86  
R5B CCD HBI  SING N N 87  
R5B CCD HCD1 SING N N 88  
R5B CCC CCB  SING N N 89  
R5B CCC HBJ  SING N N 90  
R5B CCC HCC1 SING N N 91  
R5B CCB NCA  SING N N 92  
R5B CCB HBK  SING N N 93  
R5B CCB HCB1 SING N N 94  
R5B NBL CBK  SING N N 95  
R5B NBL CBG  SING N N 96  
R5B CBK CBJ  SING N N 97  
R5B CBK HCB  SING N N 98  
R5B CBK HBK1 SING N N 99  
R5B CBJ CBI  SING N N 100 
R5B CBJ HCC  SING N N 101 
R5B CBJ HBJ1 SING N N 102 
R5B CBI CBH  SING N N 103 
R5B CBI HCD  SING N N 104 
R5B CBI HBI1 SING N N 105 
R5B CBG CBH  SING N N 106 
R5B CBG CBF  SING N N 107 
R5B CBG HBG  SING N N 108 
R5B CBH HCE  SING N N 109 
R5B CBH HBH1 SING N N 110 
R5B CBF CBE  SING N N 111 
R5B CBF NBA  SING N N 112 
R5B CBF HBF  SING N N 113 
R5B CBE CBD  SING N N 114 
R5B CBE HCH  SING N N 115 
R5B CBE HBE1 SING N N 116 
R5B CBD CBC  SING N N 117 
R5B CBD HCI  SING N N 118 
R5B CBD HBD1 SING N N 119 
R5B CBC CBB  SING N N 120 
R5B CBC HCJ  SING N N 121 
R5B CBC HBC1 SING N N 122 
R5B CBB NBA  SING N N 123 
R5B CBB HCK  SING N N 124 
R5B 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 
R5B 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 
R5B 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/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
;
R5B InChIKey         InChI                1.02b OFQWDKBBGJMSTH-GOMBUNMYAY 
R5B 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 
R5B 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 
R5B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 
R5B 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           R5B 
_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" 
# 
