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 2011-06-04 _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 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" RFB InChI InChI 1.03 ;InChI=1S/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 ; RFB InChIKey InChI 1.03 QXSHRHKMCRAIGC-DMCKNCFYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier RFB "SYSTEMATIC NAME" ACDLabs 10.04 ;[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+) ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RFB "Create component" 2001-10-04 RCSB RFB "Modify descriptor" 2011-06-04 RCSB #