data_RFB
# 
_chem_comp.id                                    RFB 
_chem_comp.name                                  
;LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C54 H75 F8 N7 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2001-10-04 
_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                        1075.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RFB 
_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        1K2O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
RFB RU   RU   RU 2 0 N N N 5.968  1.125  -17.546 -5.154 -0.192 0.065  RU   RFB 1   
RFB N2   N2   N  0 1 N N N 5.303  -0.103 -16.055 -5.824 -1.971 -0.626 N2   RFB 2   
RFB C3   C3   C  0 1 N N N 4.045  -0.592 -15.947 -6.836 -2.224 -1.662 C3   RFB 3   
RFB C4   C4   C  0 1 N N N 3.683  -1.491 -14.953 -6.367 -3.457 -2.450 C4   RFB 4   
RFB C5   C5   C  0 1 N N N 4.664  -1.876 -14.052 -6.118 -4.609 -1.509 C5   RFB 5   
RFB C6   C6   C  0 1 N N N 5.936  -1.385 -14.152 -5.548 -4.419 -0.317 C6   RFB 6   
RFB C7   C7   C  0 1 N N N 6.272  -0.489 -15.165 -5.165 -3.019 0.046  C7   RFB 7   
RFB C8   C8   C  0 1 N N N 7.605  0.095  -15.375 -4.257 -2.715 0.953  C8   RFB 8   
RFB C9   C9   C  0 1 N N N 8.713  -0.177 -14.552 -3.489 -3.779 1.749  C9   RFB 9   
RFB C10  C10  C  0 1 N N N 9.917  0.417  -14.821 -2.074 -3.235 1.977  C10  RFB 10  
RFB C11  C11  C  0 1 N N N 10.028 1.280  -15.906 -2.134 -1.851 2.572  C11  RFB 11  
RFB C12  C12  C  0 1 N N N 8.913  1.523  -16.700 -3.046 -0.981 2.168  C12  RFB 12  
RFB N13  N13  N  0 1 N N N 7.712  0.933  -16.437 -3.984 -1.375 1.220  N13  RFB 13  
RFB N14  N14  N  0 1 N N N 4.163  1.302  -18.490 -4.231 1.586  0.749  N14  RFB 14  
RFB C15  C15  C  0 1 N N N 3.657  0.533  -19.497 -5.195 2.680  0.721  C15  RFB 15  
RFB C16  C16  C  0 1 N N N 2.443  0.739  -20.154 -4.506 4.009  1.021  C16  RFB 16  
RFB C17  C17  C  0 1 N N N 1.685  1.835  -19.742 -3.005 3.955  0.997  C17  RFB 17  
RFB C18  C18  C  0 1 N N N 2.216  2.584  -18.730 -2.355 2.986  0.374  C18  RFB 18  
RFB C19  C19  C  0 1 N N S 3.437  2.386  -18.068 -3.233 1.968  -0.289 C19  RFB 19  
RFB C20  C20  C  0 1 N N S 4.032  3.189  -16.964 -2.560 0.717  -0.799 C20  RFB 20  
RFB C21  C21  C  0 1 N N N 3.514  4.339  -16.328 -1.490 0.970  -1.851 C21  RFB 21  
RFB C22  C22  C  0 1 N N S 4.181  4.988  -15.310 -0.896 -0.383 -2.269 C22  RFB 22  
RFB C23  C23  C  0 1 N N N 5.402  4.480  -14.905 -2.013 -1.330 -2.711 C23  RFB 23  
RFB C24  C24  C  0 1 N N N 5.913  3.364  -15.523 -3.096 -1.411 -1.628 C24  RFB 24  
RFB N25  N25  N  0 1 N N N 5.246  2.736  -16.529 -3.659 -0.073 -1.436 N25  RFB 25  
RFB N26  N26  N  0 1 N N N 6.624  -0.468 -18.603 -6.632 -0.071 1.451  N26  RFB 26  
RFB C27  C27  C  0 1 N N N 6.473  -1.758 -18.214 -6.572 -0.623 2.815  C27  RFB 27  
RFB C28  C28  C  0 1 N N N 6.972  -2.811 -18.949 -7.985 -0.674 3.401  C28  RFB 28  
RFB C29  C29  C  0 1 N N N 7.639  -2.502 -20.122 -8.649 0.694  3.202  C29  RFB 29  
RFB C30  C30  C  0 1 N N N 7.793  -1.192 -20.522 -8.996 0.853  1.720  C30  RFB 30  
RFB C31  C31  C  0 1 N N N 7.270  -0.154 -19.732 -7.715 0.621  0.906  C31  RFB 31  
RFB C32  C32  C  0 1 N N N 7.356  1.299  -20.019 -7.630 1.097  -0.318 C32  RFB 32  
RFB C33  C33  C  0 1 N N N 7.985  1.797  -21.160 -8.802 1.893  -0.908 C33  RFB 33  
RFB C34  C34  C  0 1 N N N 8.021  3.152  -21.354 -8.653 1.926  -2.429 C34  RFB 34  
RFB C35  C35  C  0 1 N N N 7.437  4.004  -20.419 -7.243 2.415  -2.780 C35  RFB 35  
RFB C36  C36  C  0 1 N N N 6.821  3.471  -19.292 -6.249 1.297  -2.452 C36  RFB 36  
RFB N37  N37  N  0 1 N N N 6.785  2.133  -19.100 -6.476 0.859  -1.064 N37  RFB 37  
RFB C38  C38  C  0 1 N N N 0.366  2.280  -20.271 -2.223 5.039  1.702  C38  RFB 38  
RFB C39  C39  C  0 1 N N N 3.589  6.205  -14.666 -0.147 -0.998 -1.085 C39  RFB 39  
RFB C40  C40  C  0 1 N N N 3.288  6.038  -13.237 1.058  -0.123 -0.733 C40  RFB 40  
RFB C41  C41  C  0 1 N N R 3.984  6.826  -12.323 1.719  -0.654 0.541  C41  RFB 41  
RFB C42  C42  C  0 1 N N R 3.735  6.702  -10.957 2.924  0.221  0.892  C42  RFB 42  
RFB C43  C43  C  0 1 N N N 2.774  5.769  -10.472 3.932  0.187  -0.258 C43  RFB 43  
RFB C44  C44  C  0 1 N N S 2.079  4.978  -11.421 3.271  0.717  -1.532 C44  RFB 44  
RFB C45  C45  C  0 1 N N S 2.338  5.113  -12.790 2.067  -0.158 -1.883 C45  RFB 45  
RFB F46  F46  F  0 1 N N N 4.907  7.723  -12.769 2.144  -1.970 0.332  F46  RFB 46  
RFB F47  F47  F  0 1 N N N 4.442  7.498  -10.101 2.499  1.538  1.101  F47  RFB 47  
RFB F48  F48  F  0 1 N N N 1.145  4.065  -11.018 2.847  2.034  -1.323 F48  RFB 48  
RFB F49  F49  F  0 1 N N N 1.657  4.341  -13.691 2.492  -1.474 -2.092 F49  RFB 49  
RFB C50  C50  C  0 1 N N N 2.527  5.643  -9.098  5.137  1.062  0.094  C50  RFB 50  
RFB C51  C51  C  0 1 N N S 2.069  6.747  -8.327  5.891  0.442  1.272  C51  RFB 51  
RFB C52  C52  C  0 1 N N S 1.833  6.620  -6.964  7.096  1.317  1.624  C52  RFB 52  
RFB C53  C53  C  0 1 N N N 2.033  5.415  -6.298  8.028  1.411  0.415  C53  RFB 53  
RFB C54  C54  C  0 1 N N R 2.485  4.285  -7.036  7.274  2.031  -0.763 C54  RFB 54  
RFB C55  C55  C  0 1 N N R 2.730  4.399  -8.422  6.070  1.156  -1.115 C55  RFB 55  
RFB F56  F56  F  0 1 N N N 1.845  7.973  -8.893  5.039  0.356  2.378  F56  RFB 56  
RFB F57  F57  F  0 1 N N N 1.393  7.712  -6.267  7.785  0.750  2.701  F57  RFB 57  
RFB F58  F58  F  0 1 N N N 2.691  3.073  -6.428  8.127  2.117  -1.869 F58  RFB 58  
RFB F59  F59  F  0 1 N N N 3.168  3.289  -9.096  5.380  1.723  -2.193 F59  RFB 59  
RFB N60  N60  N  0 1 N N N 1.783  5.362  -4.947  8.491  0.066  0.047  N60  RFB 60  
RFB C61  C61  C  0 1 N N N 2.339  4.499  -3.892  9.751  -0.159 0.768  C61  RFB 61  
RFB C62  C62  C  0 1 N N N 4.384  6.075  -3.475  10.098 -2.282 -0.503 C62  RFB 62  
RFB C63  C63  C  0 1 N N N 3.934  4.605  -3.854  10.005 -1.662 0.893  C63  RFB 63  
RFB C64  C64  C  0 1 N N N 4.523  3.635  -2.775  11.318 -1.896 1.644  C64  RFB 64  
RFB C65  C65  C  0 1 N N N 3.976  3.990  -1.351  12.469 -1.247 0.873  C65  RFB 65  
RFB C66  C66  C  0 1 N N N 1.814  4.904  -2.437  10.902 0.491  -0.003 C66  RFB 66  
RFB C67  C67  C  0 1 N N N 2.410  3.905  -1.376  12.214 0.256  0.748  C67  RFB 67  
RFB C68  C68  C  0 1 N N N 2.283  6.364  -2.037  10.995 -0.129 -1.399 C68  RFB 68  
RFB C69  C69  C  0 1 N N N 3.855  6.447  -2.034  11.249 -1.633 -1.273 C69  RFB 69  
RFB C70  C70  C  0 1 N N N 4.424  5.436  -0.972  12.562 -1.867 -0.523 C70  RFB 70  
RFB H31  1H3  H  0 1 N N N 3.773  -1.045 -16.929 -7.800 -2.424 -1.199 H31  RFB 71  
RFB H32  2H3  H  0 1 N N N 3.348  0.277  -15.888 -6.908 -1.366 -2.326 H32  RFB 72  
RFB H41  1H4  H  0 1 N N N 3.235  -2.398 -15.421 -7.135 -3.741 -3.171 H41  RFB 73  
RFB H42  2H4  H  0 1 N N N 2.806  -1.090 -14.394 -5.444 -3.220 -2.980 H42  RFB 74  
RFB H51  1H5  H  0 1 N N N 4.428  -2.585 -13.241 -6.408 -5.609 -1.806 H51  RFB 75  
RFB H61  1H6  H  0 1 N N N 6.690  -1.711 -13.416 -5.372 -5.237 0.355  H61  RFB 76  
RFB H91  1H9  H  0 1 N N N 8.863  -1.281 -14.511 -3.978 -3.956 2.703  H91  RFB 77  
RFB H92  2H9  H  0 1 N N N 8.435  0.047  -13.496 -3.441 -4.705 1.176  H92  RFB 78  
RFB H101 1H10 H  0 0 N N N 10.263 0.951  -13.905 -1.530 -3.896 2.653  H101 RFB 79  
RFB H102 2H10 H  0 0 N N N 10.692 -0.378 -14.918 -1.543 -3.190 1.022  H102 RFB 80  
RFB H111 1H11 H  0 0 N N N 10.990 1.767  -16.134 -1.425 -1.568 3.340  H111 RFB 81  
RFB H121 1H12 H  0 0 N N N 8.983  2.204  -17.564 -3.064 0.020  2.571  H121 RFB 82  
RFB H151 1H15 H  0 0 N N N 4.441  0.495  -20.289 -5.656 2.726  -0.265 H151 RFB 83  
RFB H152 2H15 H  0 0 N N N 3.634  -0.514 -19.113 -5.964 2.497  1.472  H152 RFB 84  
RFB H161 1H16 H  0 0 N N N 2.618  0.798  -21.253 -4.826 4.356  2.008  H161 RFB 85  
RFB H162 2H16 H  0 0 N N N 1.824  -0.187 -20.095 -4.837 4.747  0.280  H162 RFB 86  
RFB H181 1H18 H  0 0 N N N 1.593  3.438  -18.414 -1.288 2.929  0.344  H181 RFB 87  
RFB H119 19H1 H  0 0 N N N 2.936  3.327  -17.741 -3.764 2.444  -1.123 H119 RFB 88  
RFB H220 20H2 H  0 0 N N N 3.040  3.649  -17.185 -2.139 0.159  0.035  H220 RFB 89  
RFB H211 1H21 H  0 0 N N N 3.296  5.092  -17.121 -1.934 1.458  -2.717 H211 RFB 90  
RFB H212 2H21 H  0 0 N N N 2.494  4.086  -15.954 -0.707 1.601  -1.434 H212 RFB 91  
RFB H222 22H2 H  0 0 N N N 4.026  5.934  -14.740 -0.201 -0.233 -3.097 H222 RFB 92  
RFB H231 1H23 H  0 0 N N N 6.161  5.295  -14.960 -2.455 -0.961 -3.637 H231 RFB 93  
RFB H232 2H23 H  0 0 N N N 5.361  4.290  -13.807 -1.598 -2.324 -2.882 H232 RFB 94  
RFB H241 1H24 H  0 0 N N N 6.934  3.616  -15.894 -3.881 -2.096 -1.945 H241 RFB 95  
RFB H242 2H24 H  0 0 N N N 6.134  2.607  -14.734 -2.656 -1.760 -0.696 H242 RFB 96  
RFB H271 1H27 H  0 0 N N N 6.875  -1.848 -17.178 -6.153 -1.628 2.784  H271 RFB 97  
RFB H272 2H27 H  0 0 N N N 5.384  -1.939 -18.060 -5.943 0.014  3.438  H272 RFB 98  
RFB H281 1H28 H  0 0 N N N 6.151  -3.533 -19.168 -8.566 -1.439 2.887  H281 RFB 99  
RFB H282 2H28 H  0 0 N N N 7.630  -3.436 -18.302 -7.933 -0.903 4.464  H282 RFB 100 
RFB H291 1H29 H  0 0 N N N 8.648  -2.974 -20.083 -9.560 0.746  3.796  H291 RFB 101 
RFB H292 2H29 H  0 0 N N N 7.157  -3.065 -20.955 -7.963 1.482  3.505  H292 RFB 102 
RFB H301 1H30 H  0 0 N N N 7.389  -1.088 -21.556 -9.747 0.119  1.438  H301 RFB 103 
RFB H302 2H30 H  0 0 N N N 8.878  -0.998 -20.688 -9.369 1.859  1.538  H302 RFB 104 
RFB H331 1H33 H  0 0 N N N 9.026  1.399  -21.201 -9.742 1.413  -0.642 H331 RFB 105 
RFB H332 2H33 H  0 0 N N N 7.534  1.316  -22.059 -8.785 2.910  -0.517 H332 RFB 106 
RFB H341 1H34 H  0 0 N N N 9.083  3.460  -21.497 -8.801 0.925  -2.832 H341 RFB 107 
RFB H342 2H34 H  0 0 N N N 7.587  3.377  -22.356 -9.390 2.606  -2.854 H342 RFB 108 
RFB H351 1H35 H  0 0 N N N 8.202  4.745  -20.088 -7.191 2.649  -3.842 H351 RFB 109 
RFB H352 2H35 H  0 0 N N N 6.706  4.661  -20.946 -7.004 3.300  -2.193 H352 RFB 110 
RFB H361 1H36 H  0 0 N N N 7.275  3.942  -18.389 -6.406 0.458  -3.129 H361 RFB 111 
RFB H362 2H36 H  0 0 N N N 5.777  3.859  -19.247 -5.231 1.669  -2.556 H362 RFB 112 
RFB H381 1H38 H  0 0 N N N -0.239 3.156  -19.941 -1.155 4.851  1.587  H381 RFB 113 
RFB H382 2H38 H  0 0 N N N 0.504  2.402  -21.370 -2.470 6.007  1.267  H382 RFB 114 
RFB H383 3H38 H  0 0 N N N -0.308 1.395  -20.189 -2.479 5.041  2.762  H383 RFB 115 
RFB H391 1H39 H  0 0 N N N 4.245  7.091  -14.826 -0.814 -1.060 -0.226 H391 RFB 116 
RFB H392 2H39 H  0 0 N N N 2.681  6.539  -15.220 0.196  -1.998 -1.352 H392 RFB 117 
RFB H440 40H4 H  0 0 N N N 2.386  5.393  -13.356 0.727  0.902  -0.571 H440 RFB 118 
RFB H441 41H4 H  0 0 N N N 4.112  6.012  -11.572 1.001  -0.629 1.360  H441 RFB 119 
RFB H442 42H4 H  0 0 N N N 2.937  6.084  -10.482 3.395  -0.157 1.800  H442 RFB 120 
RFB H443 43H4 H  0 0 N N N 2.488  5.520  -9.423  4.263  -0.839 -0.420 H443 RFB 121 
RFB H444 44H4 H  0 0 N N N 2.507  5.701  -10.688 3.990  0.693  -2.351 H444 RFB 122 
RFB H445 45H4 H  0 0 N N N 3.449  5.024  -12.770 1.596  0.220  -2.791 H445 RFB 123 
RFB H550 50H5 H  0 0 N N N 2.651  5.760  -10.200 4.794  2.060  0.367  H550 RFB 124 
RFB H551 51H5 H  0 0 N N N 2.393  5.959  -9.047  6.234  -0.556 0.999  H551 RFB 125 
RFB H552 52H5 H  0 0 N N N 2.178  5.603  -7.265  6.753  2.315  1.897  H552 RFB 126 
RFB H553 53H5 H  0 0 N N N 2.271  4.416  -5.864  8.887  2.035  0.665  H553 RFB 127 
RFB H554 54H5 H  0 0 N N N 2.182  4.733  -6.061  6.931  3.029  -0.491 H554 RFB 128 
RFB H555 55H5 H  0 0 N N N 2.560  5.252  -9.119  6.413  0.158  -1.388 H555 RFB 129 
RFB H601 1H60 H  0 0 N N N 0.772  5.239  -4.875  7.820  -0.585 0.426  H601 RFB 130 
RFB H611 1H61 H  0 0 N N N 2.006  3.464  -4.139  9.684  0.283  1.762  H611 RFB 131 
RFB H621 1H62 H  0 0 N N N 5.487  6.210  -3.563  10.279 -3.353 -0.413 H621 RFB 132 
RFB H622 2H62 H  0 0 N N N 4.067  6.819  -4.241  9.163  -2.115 -1.037 H622 RFB 133 
RFB H631 1H63 H  0 0 N N N 4.311  4.333  -4.867  9.185  -2.125 1.442  H631 RFB 134 
RFB H641 1H64 H  0 0 N N N 4.336  2.566  -3.034  11.251 -1.455 2.638  H641 RFB 135 
RFB H642 2H64 H  0 0 N N N 5.637  3.620  -2.797  11.499 -2.968 1.733  H642 RFB 136 
RFB H651 1H65 H  0 0 N N N 4.377  3.274  -0.595  13.404 -1.414 1.408  H651 RFB 137 
RFB H661 1H66 H  0 0 N N N 0.699  4.866  -2.455  10.721 1.562  -0.092 H661 RFB 138 
RFB H671 1H67 H  0 0 N N N 2.055  2.861  -1.546  12.148 0.698  1.742  H671 RFB 139 
RFB H672 2H67 H  0 0 N N N 1.971  4.067  -0.363  13.035 0.719  0.199  H672 RFB 140 
RFB H681 1H68 H  0 0 N N N 1.825  7.142  -2.691  11.815 0.334  -1.948 H681 RFB 141 
RFB H682 2H68 H  0 0 N N N 1.846  6.690  -1.064  10.060 0.038  -1.933 H682 RFB 142 
RFB H691 1H69 H  0 0 N N N 4.189  7.477  -1.769  11.316 -2.074 -2.267 H691 RFB 143 
RFB H701 1H70 H  0 0 N N N 4.136  5.709  0.069   12.743 -2.938 -0.433 H701 RFB 144 
RFB H702 2H70 H  0 0 N N N 5.529  5.520  -0.856  13.382 -1.404 -1.072 H702 RFB 145 
# 
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 
RFB RU  N2   SING N N 1   
RFB RU  N13  SING N N 2   
RFB RU  N14  SING N N 3   
RFB RU  N25  SING N N 4   
RFB RU  N26  SING N N 5   
RFB RU  N37  SING N N 6   
RFB N2  C3   SING N N 7   
RFB N2  C7   SING N N 8   
RFB C3  C4   SING N N 9   
RFB C3  H31  SING N N 10  
RFB C3  H32  SING N N 11  
RFB C4  C5   SING N N 12  
RFB C4  H41  SING N N 13  
RFB C4  H42  SING N N 14  
RFB C5  C6   DOUB N N 15  
RFB C5  H51  SING N N 16  
RFB C6  C7   SING N N 17  
RFB C6  H61  SING N N 18  
RFB C7  C8   DOUB N N 19  
RFB C8  C9   SING N N 20  
RFB C8  N13  SING N N 21  
RFB C9  C10  SING N N 22  
RFB C9  H91  SING N N 23  
RFB C9  H92  SING N N 24  
RFB C10 C11  SING N N 25  
RFB C10 H101 SING N N 26  
RFB C10 H102 SING N N 27  
RFB C11 C12  DOUB N N 28  
RFB C11 H111 SING N N 29  
RFB C12 N13  SING N N 30  
RFB C12 H121 SING N N 31  
RFB N14 C15  SING N N 32  
RFB N14 C19  SING N N 33  
RFB C15 C16  SING N N 34  
RFB C15 H151 SING N N 35  
RFB C15 H152 SING N N 36  
RFB C16 C17  SING N N 37  
RFB C16 H161 SING N N 38  
RFB C16 H162 SING N N 39  
RFB C17 C18  DOUB N N 40  
RFB C17 C38  SING N N 41  
RFB C18 C19  SING N N 42  
RFB C18 H181 SING N N 43  
RFB C19 C20  SING N N 44  
RFB C19 H119 SING N N 45  
RFB C20 C21  SING N N 46  
RFB C20 N25  SING N N 47  
RFB C20 H220 SING N N 48  
RFB C21 C22  SING N N 49  
RFB C21 H211 SING N N 50  
RFB C21 H212 SING N N 51  
RFB C22 C23  SING N N 52  
RFB C22 C39  SING N N 53  
RFB C22 H222 SING N N 54  
RFB C23 C24  SING N N 55  
RFB C23 H231 SING N N 56  
RFB C23 H232 SING N N 57  
RFB C24 N25  SING N N 58  
RFB C24 H241 SING N N 59  
RFB C24 H242 SING N N 60  
RFB N26 C27  SING N N 61  
RFB N26 C31  SING N N 62  
RFB C27 C28  SING N N 63  
RFB C27 H271 SING N N 64  
RFB C27 H272 SING N N 65  
RFB C28 C29  SING N N 66  
RFB C28 H281 SING N N 67  
RFB C28 H282 SING N N 68  
RFB C29 C30  SING N N 69  
RFB C29 H291 SING N N 70  
RFB C29 H292 SING N N 71  
RFB C30 C31  SING N N 72  
RFB C30 H301 SING N N 73  
RFB C30 H302 SING N N 74  
RFB C31 C32  DOUB N N 75  
RFB C32 C33  SING N N 76  
RFB C32 N37  SING N N 77  
RFB C33 C34  SING N N 78  
RFB C33 H331 SING N N 79  
RFB C33 H332 SING N N 80  
RFB C34 C35  SING N N 81  
RFB C34 H341 SING N N 82  
RFB C34 H342 SING N N 83  
RFB C35 C36  SING N N 84  
RFB C35 H351 SING N N 85  
RFB C35 H352 SING N N 86  
RFB C36 N37  SING N N 87  
RFB C36 H361 SING N N 88  
RFB C36 H362 SING N N 89  
RFB C38 H381 SING N N 90  
RFB C38 H382 SING N N 91  
RFB C38 H383 SING N N 92  
RFB C39 C40  SING N N 93  
RFB C39 H391 SING N N 94  
RFB C39 H392 SING N N 95  
RFB C40 C41  SING N N 96  
RFB C40 C45  SING N N 97  
RFB C40 H440 SING N N 98  
RFB C41 C42  SING N N 99  
RFB C41 F46  SING N N 100 
RFB C41 H441 SING N N 101 
RFB C42 C43  SING N N 102 
RFB C42 F47  SING N N 103 
RFB C42 H442 SING N N 104 
RFB C43 C44  SING N N 105 
RFB C43 C50  SING N N 106 
RFB C43 H443 SING N N 107 
RFB C44 C45  SING N N 108 
RFB C44 F48  SING N N 109 
RFB C44 H444 SING N N 110 
RFB C45 F49  SING N N 111 
RFB C45 H445 SING N N 112 
RFB C50 C51  SING N N 113 
RFB C50 C55  SING N N 114 
RFB C50 H550 SING N N 115 
RFB C51 C52  SING N N 116 
RFB C51 F56  SING N N 117 
RFB C51 H551 SING N N 118 
RFB C52 C53  SING N N 119 
RFB C52 F57  SING N N 120 
RFB C52 H552 SING N N 121 
RFB C53 C54  SING N N 122 
RFB C53 N60  SING N N 123 
RFB C53 H553 SING N N 124 
RFB C54 C55  SING N N 125 
RFB C54 F58  SING N N 126 
RFB C54 H554 SING N N 127 
RFB C55 F59  SING N N 128 
RFB C55 H555 SING N N 129 
RFB N60 C61  SING N N 130 
RFB N60 H601 SING N N 131 
RFB C61 C63  SING N N 132 
RFB C61 C66  SING N N 133 
RFB C61 H611 SING N N 134 
RFB C62 C63  SING N N 135 
RFB C62 C69  SING N N 136 
RFB C62 H621 SING N N 137 
RFB C62 H622 SING N N 138 
RFB C63 C64  SING N N 139 
RFB C63 H631 SING N N 140 
RFB C64 C65  SING N N 141 
RFB C64 H641 SING N N 142 
RFB C64 H642 SING N N 143 
RFB C65 C67  SING N N 144 
RFB C65 C70  SING N N 145 
RFB C65 H651 SING N N 146 
RFB C66 C67  SING N N 147 
RFB C66 C68  SING N N 148 
RFB C66 H661 SING N N 149 
RFB C67 H671 SING N N 150 
RFB C67 H672 SING N N 151 
RFB C68 C69  SING N N 152 
RFB C68 H681 SING N N 153 
RFB C68 H682 SING N N 154 
RFB C69 C70  SING N N 155 
RFB C69 H691 SING N N 156 
RFB C70 H701 SING N N 157 
RFB C70 H702 SING N N 158 
# 
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 
RFB SMILES           ACDLabs              10.04 FC4C(F)C(NC3C1CC2CC(C1)CC3C2)C(F)C(F)C4C5C(F)C(F)C(C(F)C5F)CC6CC8N(CC6)[Ru+2]%11%13(N7CCC(=CC78)C)(n9C=CCCc9c%10C=CCCn%10%11)n%14c(c%12n%13CCCC%12)CCCC%14 
RFB InChI            InChI                1.02b 
;InChI=1/C34H47F8N3.C10H16N2.C10H12N2.Ru/c1-14-2-4-43-21(6-14)22-13-15(3-5-44-22)12-20-25(35)27(37)23(28(38)26(20)36)24-29(39)31(41)34(32(42)30(24)40)45-33-18-8-16-7-17(10-18)11-19(33)9-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h6,15-34,45H,2-5,7-13H2,1H3;1-8H2;1,4-5,8H,2-3,6-7H2;/q3*-2;+8/b;2*10-9-;/t15-,16-,17+,18-,19+,20-,21?,22?,23?,24-,25-,26+,27-,28+,29?,30-,31?,32?,33-,34?;;;/m1.../s1/rC54H75F8N7Ru/c1-30-14-20-68-41(22-30)42-29-31(15-21-69(42)70(68,64-16-6-2-10-37(64)38-11-3-7-17-65(38)70)66-18-8-4-12-39(66)40-13-5-9-19-67(40)70)28-36-45(55)47(57)43(48(58)46(36)56)44-49(59)51(61)54(52(62)50(44)60)63-53-34-24-32-23-33(26-34)27-35(53)25-32/h2,7,10,17,22,31-36,41-54,63H,3-6,8-9,11-16,18-21,23-29H2,1H3/q+2/t31-,32-,33+,34-,35+,36-,41?,42?,43?,44-,45-,46+,47-,48+,49?,50-,51?,52?,53-,54?/m1/s1
;
RFB InChIKey         InChI                1.02b QXSHRHKMCRAIGC-ZNFJPRMYBP 
RFB SMILES_CANONICAL CACTVS               3.341 
CC1=C[C@H]2[C@@H]3C[C@H](CCN3[Ru++]45(N2CC1)(N6CCCCC6=C7CCCCN47)N8CCC=CC8=C9CCC=CN59)C[C@@H]%10[C@@H](F)[C@H](F)[C@H]([C@H](F)[C@H]%10F)[C@@H]%11[C@H](F)[C@@H](F)[C@@H](N[C@H]%12C%13CC%14CC(C%13)CC%12C%14)[C@@H](F)[C@@H]%11F 
RFB SMILES           CACTVS               3.341 CC1=C[CH]2[CH]3C[CH](CCN3[Ru++]45(N2CC1)(N6CCCCC6=C7CCCCN47)N8CCC=CC8=C9CCC=CN59)C[CH]%10[CH](F)[CH](F)[CH]([CH](F)[CH]%10F)[CH]%11[CH](F)[CH](F)[CH](N[CH]%12C%13CC%14CC(C%13)CC%12C%14)[CH](F)[CH]%11F 
RFB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CC2C3CC(CCN3[Ru+2]45(N2CC1)(N6CCCCC6=C7N4CCCC7)N8CCC=CC8=C9N5C=CCC9)CC1C(C(C(C(C1F)F)C1C(C(C(C(C1F)F)NC1C2CC3CC(C2)CC1C3)F)F)F)F 
RFB SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CC2C3CC(CCN3[Ru+2]45(N2CC1)(N6CCCCC6=C7N4CCCC7)N8CCC=CC8=C9N5C=CCC9)CC1C(C(C(C(C1F)F)C1C(C(C(C(C1F)F)NC1C2CC3CC(C2)CC1C3)F)F)F)F 
# 
_pdbx_chem_comp_identifier.comp_id           RFB 
_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        
;[2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(1R,3S,5R,7R)-N-[(2R,2'R,3R,3'R,5S,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-({(2S,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1~3,7~]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~]ruthenium(2+)
;
# 
