data_R4A
# 
_chem_comp.id                                    R4A 
_chem_comp.name                                  "BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3-[4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H61 N7 O Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-26 
_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                        805.071 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R4A 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        2BT3 
_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 
R4A CM2  CM2  C  0 1 N N N 4.315  -0.782 25.769 11.729 1.992  0.656  CM2  R4A 1   
R4A NNG  NNG  N  0 1 N N N 3.710  -0.355 24.515 10.987 0.885  0.049  NNG  R4A 2   
R4A CM1  CM1  C  0 1 N N N 2.520  -1.046 24.030 11.706 -0.185 -0.647 CM1  R4A 3   
R4A CNE  CNE  C  0 1 Y N N 4.272  0.704  23.786 9.593  0.850  0.133  CNE  R4A 4   
R4A CNF  CNF  C  0 1 Y N N 5.401  1.365  24.275 8.888  -0.195 -0.448 CNF  R4A 5   
R4A CNA  CNA  C  0 1 Y N N 5.962  2.418  23.560 7.505  -0.230 -0.357 CNA  R4A 6   
R4A CNB  CNB  C  0 1 Y N N 5.405  2.815  22.352 6.828  0.786  0.304  CNB  R4A 7   
R4A CNC  CNC  C  0 1 Y N N 4.294  2.163  21.856 7.531  1.829  0.876  CNC  R4A 8   
R4A CND  CND  C  0 1 Y N N 3.716  1.107  22.567 8.910  1.864  0.792  CND  R4A 9   
R4A OL5  OL5  O  0 1 N N N 7.056  3.049  24.096 6.812  -1.255 -0.919 OL5  R4A 10  
R4A CL4  CL4  C  0 1 N N N 6.937  3.646  25.395 5.428  -1.006 -0.665 CL4  R4A 11  
R4A CL3  CL3  C  0 1 N N N 6.804  5.163  25.279 4.588  -2.130 -1.274 CL3  R4A 12  
R4A CL2  CL2  C  0 1 N N N 8.182  5.808  25.308 3.106  -1.864 -1.002 CL2  R4A 13  
R4A CL1  CL1  C  0 1 N N N 8.403  6.874  24.237 2.265  -2.988 -1.612 CL1  R4A 14  
R4A CAL  CAL  C  0 1 N N N 8.449  8.276  24.810 0.809  -2.726 -1.344 CAL  R4A 15  
R4A CAK  CAK  C  0 1 N N R 9.579  9.230  24.580 0.168  -3.147 -0.054 CAK  R4A 16  
R4A CAJ  CAJ  C  0 1 N N N 10.757 9.015  23.842 1.131  -3.680 0.956  CAJ  R4A 17  
R4A CAB  CAB  C  0 1 N N N 9.401  10.540 25.216 -0.688 -1.932 0.327  CAB  R4A 18  
R4A CAC  CAC  C  0 1 N N N 10.432 11.563 25.077 -0.706 -1.499 1.543  CAC  R4A 19  
R4A CAH  CAH  C  0 1 N N N 11.633 11.275 24.292 0.185  -2.123 2.576  CAH  R4A 20  
R4A CAI  CAI  C  0 1 N N N 11.755 10.008 23.703 1.117  -3.182 2.200  CAI  R4A 21  
R4A CAG  CAG  C  0 1 N N N 12.562 12.309 24.207 0.050  -1.613 3.833  CAG  R4A 22  
R4A CAF  CAF  C  0 1 N N N 12.298 13.529 24.855 -0.857 -0.563 4.106  CAF  R4A 23  
R4A CAE  CAE  C  0 1 N N N 11.125 13.758 25.597 -1.635 0.024  3.166  CAE  R4A 24  
R4A NAD  NAD  N  0 1 N N N 10.199 12.788 25.706 -1.554 -0.425 1.868  NAD  R4A 25  
R4A NAA  NAA  N  0 1 N N N 8.288  10.884 25.980 -1.486 -1.286 -0.657 NAA  R4A 26  
R4A CAN  CAN  C  0 1 N N N 7.294  9.993  26.152 -1.403 -1.834 -2.012 CAN  R4A 27  
R4A CAM  CAM  C  0 1 N N N 7.363  8.712  25.582 0.077  -2.108 -2.260 CAM  R4A 28  
R4A RU   RU   RU 0 0 N N N 8.383  12.821 26.698 -2.501 0.224  0.197  RU   R4A 29  
R4A NCL  NCL  N  0 1 N N N 8.624  14.796 27.237 -4.226 -0.938 0.619  NCL  R4A 30  
R4A CCK  CCK  C  0 1 N N N 8.100  15.827 26.563 -3.869 -2.034 1.507  CCK  R4A 31  
R4A CCJ  CCJ  C  0 1 N N N 8.329  17.128 27.012 -4.948 -3.113 1.527  CCJ  R4A 32  
R4A CCI  CCI  C  0 1 N N N 9.098  17.349 28.156 -6.111 -2.851 0.615  CCI  R4A 33  
R4A CCG  CCG  C  0 1 N N S 9.399  14.986 28.385 -4.568 -1.600 -0.676 CCG  R4A 34  
R4A CCH  CCH  C  0 1 N N N 9.641  16.271 28.854 -5.965 -2.114 -0.474 CCH  R4A 35  
R4A CCF  CCF  C  0 1 N N R 9.887  13.702 28.991 -4.335 -0.688 -1.831 CCF  R4A 36  
R4A CCE  CCE  C  0 1 N N N 10.703 13.619 30.218 -5.493 -0.446 -2.791 CCE  R4A 37  
R4A CCD  CCD  C  0 1 N N N 11.024 12.415 30.676 -4.827 0.043  -4.096 CCD  R4A 38  
R4A CCC  CCC  C  0 1 N N N 10.556 11.269 29.909 -4.007 1.296  -3.785 CCC  R4A 39  
R4A CCB  CCB  C  0 1 N N N 9.850  11.466 28.798 -3.032 1.061  -2.616 CCB  R4A 40  
R4A NCA  NCA  N  0 1 N N N 9.540  12.628 28.399 -3.773 0.635  -1.444 NCA  R4A 41  
R4A NBL  NBL  N  0 1 N N N 6.523  12.609 27.567 -3.263 1.869  1.311  NBL  R4A 42  
R4A CBK  CBK  C  0 1 N N N 6.300  12.370 28.869 -4.708 1.715  1.455  CBK  R4A 43  
R4A CBJ  CBJ  C  0 1 N N N 4.987  12.238 29.334 -5.257 2.925  2.224  CBJ  R4A 44  
R4A CBI  CBI  C  0 1 N N N 3.913  12.350 28.446 -4.919 4.240  1.523  CBI  R4A 45  
R4A CBG  CBG  C  0 1 N N S 5.459  12.719 26.660 -3.097 3.043  0.412  CBG  R4A 46  
R4A CBH  CBH  C  0 1 N N N 4.142  12.591 27.094 -3.410 4.296  1.214  CBH  R4A 47  
R4A CBF  CBF  C  0 1 N N R 5.899  12.977 25.252 -1.809 2.994  -0.336 CBF  R4A 48  
R4A CBE  CBE  C  0 1 N N N 4.963  13.140 24.119 -0.818 4.141  -0.178 CBE  R4A 49  
R4A CBD  CBD  C  0 1 N N N 5.477  13.377 22.920 0.129  4.012  -1.390 CBD  R4A 50  
R4A CBC  CBC  C  0 1 N N N 6.928  13.451 22.811 0.775  2.625  -1.408 CBC  R4A 51  
R4A CBB  CBB  C  0 1 N N N 7.675  13.283 23.905 -0.277 1.506  -1.309 CBB  R4A 52  
R4A NBA  NBA  N  0 1 N N N 7.159  13.060 25.052 -1.063 1.736  -0.114 NBA  R4A 53  
R4A HM23 3HM2 H  0 0 N N N 3.753  -1.567 26.195 12.712 1.640  0.972  HM23 R4A 54  
R4A HM22 2HM2 H  0 0 N N N 4.341  0.026  26.452 11.182 2.365  1.522  HM22 R4A 55  
R4A HM21 1HM2 H  0 0 N N N 5.296  -1.128 25.583 11.847 2.794  -0.072 HM21 R4A 56  
R4A HM13 3HM1 H  0 0 N N N 2.727  -1.509 23.101 11.380 -0.225 -1.687 HM13 R4A 57  
R4A HM12 2HM1 H  0 0 N N N 2.217  -1.782 24.721 11.495 -1.139 -0.163 HM12 R4A 58  
R4A HM11 1HM1 H  0 0 N N N 1.735  -0.352 23.911 12.777 0.013  -0.609 HM11 R4A 59  
R4A HNF  HNF  H  0 1 N N N 5.844  1.070  25.216 9.416  -0.985 -0.962 HNF  R4A 60  
R4A HNB  HNB  H  0 1 N N N 5.847  3.632  21.794 5.751  0.761  0.371  HNB  R4A 61  
R4A HNC  HNC  H  0 1 N N N 3.874  2.482  20.915 7.002  2.618  1.389  HNC  R4A 62  
R4A HND  HND  H  0 1 N N N 2.845  0.614  22.157 9.457  2.681  1.241  HND  R4A 63  
R4A HL41 1HL4 H  0 0 N N N 7.809  3.387  25.999 5.258  -0.968 0.411  HL41 R4A 64  
R4A HL42 2HL4 H  0 0 N N N 6.058  3.263  25.917 5.142  -0.055 -1.112 HL42 R4A 65  
R4A HL31 1HL3 H  0 0 N N N 6.213  5.541  26.115 4.758  -2.168 -2.350 HL31 R4A 66  
R4A HL32 2HL3 H  0 0 N N N 6.279  5.411  24.355 4.874  -3.082 -0.827 HL32 R4A 67  
R4A HL21 1HL2 H  0 0 N N N 8.897  5.012  25.128 2.935  -1.826 0.074  HL21 R4A 68  
R4A HL22 2HL2 H  0 0 N N N 8.377  6.218  26.302 2.819  -0.912 -1.449 HL22 R4A 69  
R4A HL11 1HL1 H  0 0 N N N 7.586  6.825  23.517 2.436  -3.026 -2.688 HL11 R4A 70  
R4A HL12 2HL1 H  0 0 N N N 9.318  6.657  23.690 2.552  -3.940 -1.164 HL12 R4A 71  
R4A HAK  HAK  H  0 1 N N N 9.922  8.324  24.028 -0.526 -3.957 -0.298 HAK  R4A 72  
R4A HAJ  HAJ  H  0 1 N N N 10.914 8.061  23.359 1.826  -4.467 0.703  HAJ  R4A 73  
R4A HAI  HAI  H  0 1 N N N 12.641 9.783  23.123 1.807  -3.573 2.936  HAI  R4A 74  
R4A HAG  HAG  H  0 1 N N N 13.480 12.175 23.648 0.648  -2.017 4.640  HAG  R4A 75  
R4A HAF  HAF  H  0 1 N N N 13.030 14.325 24.783 -0.935 -0.207 5.131  HAF  R4A 76  
R4A HAE  HAE  H  0 1 N N N 10.975 14.718 26.074 -2.303 0.825  3.433  HAE  R4A 77  
R4A HAN  HAN  H  0 1 N N N 6.342  10.469 25.820 -1.945 -2.780 -2.055 HAN  R4A 78  
R4A HAN1 1HAN H  0 0 N N N 7.121  9.875  27.247 -1.769 -1.158 -2.761 HAN1 R4A 79  
R4A HAM  HAM  H  0 1 N N N 6.539  8.029  25.751 0.532  -1.796 -3.184 HAM  R4A 80  
R4A HCK  HCK  H  0 1 N N N 7.000  15.670 26.472 -2.932 -2.482 1.170  HCK  R4A 81  
R4A HCK1 1HCK H  0 0 N N N 8.422  15.756 25.498 -3.735 -1.649 2.520  HCK1 R4A 82  
R4A HCJ  HCJ  H  0 1 N N N 8.768  17.717 26.174 -4.490 -4.066 1.237  HCJ  R4A 83  
R4A HCJ1 1HCJ H  0 0 N N N 7.344  17.632 27.148 -5.322 -3.214 2.551  HCJ1 R4A 84  
R4A HCI  HCI  H  0 1 N N N 9.273  18.360 28.503 -7.079 -3.271 0.857  HCI  R4A 85  
R4A HCG  HCG  H  0 1 N N N 9.922  15.614 29.144 -3.903 -2.469 -0.805 HCG  R4A 86  
R4A HCH  HCH  H  0 1 N N N 10.239 16.439 29.737 -6.761 -1.900 -1.149 HCH  R4A 87  
R4A HCF  HCF  H  0 1 N N N 10.572 14.375 29.558 -3.554 -1.189 -2.447 HCF  R4A 88  
R4A HCE  HCE  H  0 1 N N N 11.634 14.216 30.078 -6.021 -1.373 -2.967 HCE  R4A 89  
R4A HCE1 1HCE H  0 0 N N N 10.201 14.196 31.029 -6.142 0.322  -2.392 HCE1 R4A 90  
R4A HCD  HCD  H  0 1 N N N 10.686 12.317 31.734 -4.172 -0.735 -4.483 HCD  R4A 91  
R4A HCD1 1HCD H  0 0 N N N 12.130 12.349 30.806 -5.594 0.281  -4.830 HCD1 R4A 92  
R4A HCC  HCC  H  0 1 N N N 9.974  10.602 30.587 -3.431 1.578  -4.670 HCC  R4A 93  
R4A HCC1 1HCC H  0 0 N N N 11.432 10.624 29.664 -4.681 2.114  -3.524 HCC1 R4A 94  
R4A HCB  HCB  H  0 1 N N N 10.378 10.949 27.963 -2.294 0.327  -2.917 HCB  R4A 95  
R4A HCB1 1HCB H  0 0 N N N 8.910  10.873 28.882 -2.522 2.005  -2.441 HCB1 R4A 96  
R4A HBK  HBK  H  0 1 N N N 6.875  11.462 29.166 -4.926 0.804  2.012  HBK  R4A 97  
R4A HBK1 1HBK H  0 0 N N N 6.810  13.161 29.467 -5.175 1.663  0.473  HBK1 R4A 98  
R4A HBJ  HBJ  H  0 1 N N N 4.900  11.264 29.870 -4.829 2.933  3.229  HBJ  R4A 99  
R4A HBJ1 1HBJ H  0 0 N N N 4.834  12.965 30.165 -6.343 2.832  2.308  HBJ1 R4A 100 
R4A HBI  HBI  H  0 1 N N N 3.221  13.135 28.830 -5.187 5.075  2.172  HBI  R4A 101 
R4A HBI1 1HBI H  0 0 N N N 3.285  11.433 28.537 -5.483 4.311  0.593  HBI1 R4A 102 
R4A HBG  HBG  H  0 1 N N N 4.360  12.699 26.473 -3.894 2.967  -0.359 HBG  R4A 103 
R4A HBH  HBH  H  0 1 N N N 3.637  11.800 26.493 -2.840 4.287  2.138  HBH  R4A 104 
R4A HBH1 1HBH H  0 0 N N N 3.568  13.495 26.784 -3.183 5.176  0.623  HBH1 R4A 105 
R4A HBF  HBF  H  0 1 N N N 4.832  12.925 24.934 -2.095 3.053  -1.404 HBF  R4A 106 
R4A HBE  HBE  H  0 1 N N N 4.297  12.247 24.062 -0.265 4.019  0.744  HBE  R4A 107 
R4A HBE1 1HBE H  0 0 N N N 4.225  13.939 24.366 -1.344 5.086  -0.213 HBE1 R4A 108 
R4A HBD  HBD  H  0 1 N N N 5.029  14.310 22.505 0.904  4.775  -1.329 HBD  R4A 109 
R4A HBD1 1HBD H  0 0 N N N 5.092  12.620 22.198 -0.444 4.154  -2.308 HBD1 R4A 110 
R4A HBC  HBC  H  0 1 N N N 7.201  14.423 22.338 1.465  2.540  -0.567 HBC  R4A 111 
R4A HBC1 1HBC H  0 0 N N N 7.265  12.726 22.034 1.333  2.503  -2.339 HBC1 R4A 112 
R4A HBB  HBB  H  0 1 N N N 8.403  12.465 23.696 0.244  0.547  -1.234 HBB  R4A 113 
R4A HBB1 1HBB H  0 0 N N N 8.342  14.172 24.000 -0.886 1.510  -2.205 HBB1 R4A 114 
# 
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 
R4A CM2 NNG  SING N N 1   
R4A CM2 HM23 SING N N 2   
R4A CM2 HM22 SING N N 3   
R4A CM2 HM21 SING N N 4   
R4A NNG CM1  SING N N 5   
R4A NNG CNE  SING N N 6   
R4A CM1 HM13 SING N N 7   
R4A CM1 HM12 SING N N 8   
R4A CM1 HM11 SING N N 9   
R4A CNE CNF  SING Y N 10  
R4A CNE CND  DOUB Y N 11  
R4A CNF CNA  DOUB Y N 12  
R4A CNF HNF  SING N N 13  
R4A CNA CNB  SING Y N 14  
R4A CNA OL5  SING N N 15  
R4A CNB CNC  DOUB Y N 16  
R4A CNB HNB  SING N N 17  
R4A CNC CND  SING Y N 18  
R4A CNC HNC  SING N N 19  
R4A CND HND  SING N N 20  
R4A OL5 CL4  SING N N 21  
R4A CL4 CL3  SING N N 22  
R4A CL4 HL41 SING N N 23  
R4A CL4 HL42 SING N N 24  
R4A CL3 CL2  SING N N 25  
R4A CL3 HL31 SING N N 26  
R4A CL3 HL32 SING N N 27  
R4A CL2 CL1  SING N N 28  
R4A CL2 HL21 SING N N 29  
R4A CL2 HL22 SING N N 30  
R4A CL1 CAL  SING N N 31  
R4A CL1 HL11 SING N N 32  
R4A CL1 HL12 SING N N 33  
R4A CAL CAK  SING N N 34  
R4A CAL CAM  DOUB N N 35  
R4A CAK CAJ  SING N N 36  
R4A CAK CAB  SING N N 37  
R4A CAK HAK  SING N N 38  
R4A CAJ CAI  DOUB N N 39  
R4A CAJ HAJ  SING N N 40  
R4A CAB CAC  DOUB N N 41  
R4A CAB NAA  SING N N 42  
R4A CAC CAH  SING N N 43  
R4A CAC NAD  SING N N 44  
R4A CAH CAI  SING N N 45  
R4A CAH CAG  DOUB N N 46  
R4A CAI HAI  SING N N 47  
R4A CAG CAF  SING N N 48  
R4A CAG HAG  SING N N 49  
R4A CAF CAE  DOUB N N 50  
R4A CAF HAF  SING N N 51  
R4A CAE NAD  SING N N 52  
R4A CAE HAE  SING N N 53  
R4A NAD RU   SING N N 54  
R4A NAA CAN  SING N N 55  
R4A NAA RU   SING N N 56  
R4A CAN CAM  SING N N 57  
R4A CAN HAN  SING N N 58  
R4A CAN HAN1 SING N N 59  
R4A CAM HAM  SING N N 60  
R4A RU  NCL  SING N N 61  
R4A RU  NCA  SING N N 62  
R4A RU  NBL  SING N N 63  
R4A RU  NBA  SING N N 64  
R4A NCL CCK  SING N N 65  
R4A NCL CCG  SING N N 66  
R4A CCK CCJ  SING N N 67  
R4A CCK HCK  SING N N 68  
R4A CCK HCK1 SING N N 69  
R4A CCJ CCI  SING N N 70  
R4A CCJ HCJ  SING N N 71  
R4A CCJ HCJ1 SING N N 72  
R4A CCI CCH  DOUB N N 73  
R4A CCI HCI  SING N N 74  
R4A CCG CCH  SING N N 75  
R4A CCG CCF  SING N N 76  
R4A CCG HCG  SING N N 77  
R4A CCH HCH  SING N N 78  
R4A CCF CCE  SING N N 79  
R4A CCF NCA  SING N N 80  
R4A CCF HCF  SING N N 81  
R4A CCE CCD  SING N N 82  
R4A CCE HCE  SING N N 83  
R4A CCE HCE1 SING N N 84  
R4A CCD CCC  SING N N 85  
R4A CCD HCD  SING N N 86  
R4A CCD HCD1 SING N N 87  
R4A CCC CCB  SING N N 88  
R4A CCC HCC  SING N N 89  
R4A CCC HCC1 SING N N 90  
R4A CCB NCA  SING N N 91  
R4A CCB HCB  SING N N 92  
R4A CCB HCB1 SING N N 93  
R4A NBL CBK  SING N N 94  
R4A NBL CBG  SING N N 95  
R4A CBK CBJ  SING N N 96  
R4A CBK HBK  SING N N 97  
R4A CBK HBK1 SING N N 98  
R4A CBJ CBI  SING N N 99  
R4A CBJ HBJ  SING N N 100 
R4A CBJ HBJ1 SING N N 101 
R4A CBI CBH  SING N N 102 
R4A CBI HBI  SING N N 103 
R4A CBI HBI1 SING N N 104 
R4A CBG CBH  SING N N 105 
R4A CBG CBF  SING N N 106 
R4A CBG HBG  SING N N 107 
R4A CBH HBH  SING N N 108 
R4A CBH HBH1 SING N N 109 
R4A CBF CBE  SING N N 110 
R4A CBF NBA  SING N N 111 
R4A CBF HBF  SING N N 112 
R4A CBE CBD  SING N N 113 
R4A CBE HBE  SING N N 114 
R4A CBE HBE1 SING N N 115 
R4A CBD CBC  SING N N 116 
R4A CBD HBD  SING N N 117 
R4A CBD HBD1 SING N N 118 
R4A CBC CBB  SING N N 119 
R4A CBC HBC  SING N N 120 
R4A CBC HBC1 SING N N 121 
R4A CBB NBA  SING N N 122 
R4A CBB HBB  SING N N 123 
R4A CBB HBB1 SING N N 124 
# 
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 
R4A SMILES           ACDLabs              10.04 O(c1cccc(N(C)C)c1)CCCCC2=CCN8C3=C4C(C=CC23)=CC=CN4[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 
R4A InChI            InChI                1.02b 
;InChI=1/C24H27N3O.C10H18N2.C10H16N2.Ru/c1-27(2)20-9-5-10-21(17-20)28-16-4-3-7-18-13-15-26-24-22(18)12-11-19-8-6-14-25-23(19)24;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h5-6,8-14,17,22H,3-4,7,15-16H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t;9-,10?;9?,10-;/m.11./s1/rC44H61N7ORu/c1-45(2)36-17-13-18-37(33-36)52-32-12-7-15-34-25-31-51-44-38(34)24-23-35-16-14-30-50(43(35)44)53(51,46-26-8-3-19-39(46)40-20-4-9-27-47(40)53)48-28-10-5-21-41(48)42-22-6-11-29-49(42)53/h3,13-14,16-19,23-25,30,33,38-42H,4-12,15,20-22,26-29,31-32H2,1-2H3/t38?,39?,40-,41-,42?/m1/s1
;
R4A InChIKey         InChI                1.02b LKBNPCYTIAPTEX-QFUPBQGBBC 
R4A SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc(OCCCCC2=CCN3C4=C5N(C=CC=C5C=C[C@H]24)[Ru]367(N8CCCC[C@H]8[C@H]9CCCCN69)N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)c1 
R4A SMILES           CACTVS               3.341 CN(C)c1cccc(OCCCCC2=CCN3C4=C5N(C=CC=C5C=C[CH]24)[Ru]367(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1 
R4A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCC2=CCN3C4=C5C(=CC=CN5[Ru]367(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=CC24 
R4A SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)OCCCCC2=CCN3C4=C5C(=CC=CN5[Ru]367(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=CC24 
# 
_pdbx_chem_comp_identifier.comp_id           R4A 
_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'~][N,N-dimethyl-3-{4-[(4aR)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~]butoxy}anilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium" 
# 
