data_RFA # _chem_comp.id RFA _chem_comp.name ;DELTA-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 2001-10-03 _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 RFA _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 RFA RU RU RU 2 0 N N N -30.186 7.401 -42.929 -5.213 -0.041 0.204 RU RFA 1 RFA N2 N2 N 0 1 N N N -28.781 8.545 -43.863 -6.187 -0.416 1.951 N2 RFA 2 RFA C3 C3 C 0 1 N N N -27.439 8.365 -43.782 -5.904 -1.545 2.859 C3 RFA 3 RFA C4 C4 C 0 1 N N N -26.556 9.185 -44.464 -7.359 -1.887 3.192 C4 RFA 4 RFA C5 C5 C 0 1 N N N -27.083 10.210 -45.237 -8.067 -0.791 3.956 C5 RFA 5 RFA C6 C6 C 0 1 N N N -28.441 10.396 -45.323 -7.977 0.457 3.456 C6 RFA 6 RFA C7 C7 C 0 1 N N N -29.304 9.546 -44.625 -7.174 0.539 2.189 C7 RFA 7 RFA C8 C8 C 0 1 N N N -30.781 9.630 -44.634 -7.360 1.494 1.292 C8 RFA 8 RFA C9 C9 C 0 1 N N N -31.509 10.591 -45.347 -8.389 2.604 1.530 C9 RFA 9 RFA C10 C10 C 0 1 N N N -32.882 10.577 -45.286 -8.922 2.742 0.108 C10 RFA 10 RFA C11 C11 C 0 1 N N N -33.532 9.614 -44.522 -7.881 3.052 -0.943 C11 RFA 11 RFA C12 C12 C 0 1 N N N -32.778 8.684 -43.836 -6.745 2.366 -0.905 C12 RFA 12 RFA N13 N13 N 0 1 N N N -31.425 8.696 -43.893 -6.593 1.456 0.148 N13 RFA 13 RFA N14 N14 N 0 1 N N N -29.995 6.162 -44.519 -4.275 0.268 -1.665 N14 RFA 14 RFA C15 C15 C 0 1 N N N -30.601 6.323 -45.715 -4.668 -0.807 -2.560 C15 RFA 15 RFA C16 C16 C 0 1 N N N -30.448 5.433 -46.750 -3.897 -0.757 -3.892 C16 RFA 16 RFA C17 C17 C 0 1 N N N -29.632 4.331 -46.550 -2.813 0.280 -3.776 C17 RFA 17 RFA C18 C18 C 0 1 N N N -29.011 4.155 -45.336 -2.348 0.623 -2.601 C18 RFA 18 RFA C19 C19 C 0 1 N N S -29.192 5.089 -44.301 -2.877 0.000 -1.331 C19 RFA 19 RFA C20 C20 C 0 1 N N R -28.576 5.017 -42.968 -2.631 0.810 -0.054 C20 RFA 20 RFA C21 C21 C 0 1 N N N -27.727 3.996 -42.558 -1.473 1.814 -0.145 C21 RFA 21 RFA C22 C22 C 0 1 N N S -27.195 3.976 -41.307 -0.954 1.664 1.287 C22 RFA 22 RFA C23 C23 C 0 1 N N N -27.495 5.024 -40.443 -2.107 2.228 2.113 C23 RFA 23 RFA C24 C24 C 0 1 N N N -28.350 6.052 -40.861 -3.459 1.563 1.854 C24 RFA 24 RFA N25 N25 N 0 1 N N N -28.879 6.035 -42.121 -3.805 1.516 0.438 N25 RFA 25 RFA N26 N26 N 0 1 N N N -30.444 8.540 -41.262 -6.198 -1.456 -0.876 N26 RFA 26 RFA C27 C27 C 0 1 N N N -29.747 9.661 -40.956 -7.463 -1.199 -1.594 C27 RFA 27 RFA C28 C28 C 0 1 N N N -29.967 10.363 -39.781 -7.971 -2.278 -2.542 C28 RFA 28 RFA C29 C29 C 0 1 N N N -30.940 9.883 -38.917 -7.013 -3.460 -2.639 C29 RFA 29 RFA C30 C30 C 0 1 N N N -31.651 8.751 -39.218 -6.068 -3.921 -1.535 C30 RFA 30 RFA C31 C31 C 0 1 N N N -31.403 8.072 -40.420 -5.544 -2.674 -0.819 C31 RFA 31 RFA C32 C32 C 0 1 N N N -32.101 6.851 -40.874 -4.408 -2.744 -0.157 C32 RFA 32 RFA C33 C33 C 0 1 N N N -33.113 6.213 -40.139 -3.648 -4.073 -0.163 C33 RFA 33 RFA C34 C34 C 0 1 N N N -33.707 5.082 -40.649 -2.405 -3.820 0.680 C34 RFA 34 RFA C35 C35 C 0 1 N N N -33.297 4.585 -41.879 -2.663 -3.067 1.987 C35 RFA 35 RFA C36 C36 C 0 1 N N N -32.291 5.242 -42.574 -2.794 -1.648 1.416 C36 RFA 36 RFA N37 N37 N 0 1 N N N -31.701 6.355 -42.069 -3.977 -1.613 0.536 N37 RFA 37 RFA C38 C38 C 0 1 N N N -29.464 3.363 -47.658 -2.270 0.917 -5.041 C38 RFA 38 RFA C39 C39 C 0 1 N N N -26.291 2.865 -40.899 0.274 2.549 1.447 C39 RFA 39 RFA C40 C40 C 0 1 N N N -25.030 3.259 -40.226 1.360 2.098 0.468 C40 RFA 40 RFA C41 C41 C 0 1 N N S -24.865 2.994 -38.867 2.518 3.096 0.496 C41 RFA 41 RFA C42 C42 C 0 1 N N S -23.685 3.354 -38.216 3.604 2.645 -0.483 C42 RFA 42 RFA C43 C43 C 0 1 N N N -22.631 3.994 -38.950 4.114 1.261 -0.077 C43 RFA 43 RFA C44 C44 C 0 1 N N S -22.835 4.241 -40.328 2.955 0.262 -0.104 C44 RFA 44 RFA C45 C45 C 0 1 N N R -24.022 3.875 -40.957 1.869 0.714 0.875 C45 RFA 45 RFA F46 F46 F 0 1 N N N -25.873 2.392 -38.180 2.052 4.362 0.124 F46 RFA 46 RFA F47 F47 F 0 1 N N N -23.571 3.075 -36.881 4.663 3.558 -0.458 F47 RFA 47 RFA F48 F48 F 0 1 N N N -21.866 4.850 -41.074 2.422 0.202 -1.396 F48 RFA 48 RFA F49 F49 F 0 1 N N N -24.204 4.127 -42.294 0.810 -0.200 0.850 F49 RFA 49 RFA C50 C50 C 0 1 N N N -21.436 4.345 -38.342 5.199 0.810 -1.056 C50 RFA 50 RFA C51 C51 C 0 1 N N R -20.553 3.345 -37.829 6.426 1.712 -0.909 C51 RFA 51 RFA C52 C52 C 0 1 N N S -19.343 3.729 -37.209 7.512 1.261 -1.888 C52 RFA 52 RFA C53 C53 C 0 1 N N N -19.022 5.066 -37.107 7.904 -0.186 -1.583 C53 RFA 53 RFA C54 C54 C 0 1 N N R -19.872 6.069 -37.588 6.677 -1.089 -1.730 C54 RFA 54 RFA C55 C55 C 0 1 N N S -21.057 5.705 -38.203 5.592 -0.637 -0.751 C55 RFA 55 RFA F56 F56 F 0 1 N N N -20.825 2.025 -37.929 6.914 1.627 0.400 F56 RFA 56 RFA F57 F57 F 0 1 N N N -18.516 2.759 -36.735 8.633 2.086 -1.754 F57 RFA 57 RFA F58 F58 F 0 1 N N N -19.551 7.398 -37.496 7.036 -2.412 -1.451 F58 RFA 58 RFA F59 F59 F 0 1 N N N -21.870 6.713 -38.695 6.079 -0.723 0.558 F59 RFA 59 RFA N60 N60 N 0 1 N N N -17.840 5.415 -36.515 8.416 -0.276 -0.209 N60 RFA 60 RFA C61 C61 C 0 1 N N N -17.424 6.566 -35.701 9.694 -0.996 -0.281 C61 RFA 61 RFA C62 C62 C 0 1 N N N -18.502 5.658 -33.502 10.573 0.376 1.614 C62 RFA 62 RFA C63 C63 C 0 1 N N N -18.502 6.838 -34.582 10.826 -0.072 0.173 C63 RFA 63 RFA C64 C64 C 0 1 N N N -18.224 8.173 -33.808 12.158 -0.822 0.098 C64 RFA 64 RFA C65 C65 C 0 1 N N N -16.796 8.106 -33.154 12.104 -2.048 1.011 C65 RFA 65 RFA C66 C66 C 0 1 N N N -16.007 6.489 -35.007 9.640 -2.222 0.632 C66 RFA 66 RFA C67 C67 C 0 1 N N N -15.725 7.855 -34.288 10.972 -2.972 0.557 C67 RFA 67 RFA C68 C68 C 0 1 N N N -15.991 5.319 -33.968 9.387 -1.775 2.073 C68 RFA 68 RFA C69 C69 C 0 1 N N N -17.065 5.585 -32.830 10.519 -0.851 2.526 C69 RFA 69 RFA C70 C70 C 0 1 N N N -16.742 6.945 -32.108 11.851 -1.601 2.452 C70 RFA 70 RFA H31 1H3 H 0 1 N N N -27.217 7.310 -44.067 -5.420 -2.356 2.344 H31 RFA 71 RFA H32 2H3 H 0 1 N N N -27.156 8.378 -42.704 -5.369 -1.223 3.738 H32 RFA 72 RFA H41 1H4 H 0 1 N N N -25.888 8.556 -45.098 -7.883 -2.077 2.250 H41 RFA 73 RFA H42 2H4 H 0 1 N N N -25.822 9.612 -43.742 -7.359 -2.808 3.781 H42 RFA 74 RFA H51 1H5 H 0 1 N N N -26.412 10.887 -45.791 -8.611 -1.006 4.848 H51 RFA 75 RFA H61 1H6 H 0 1 N N N -28.833 11.217 -45.945 -8.433 1.283 3.925 H61 RFA 76 RFA H91 1H9 H 0 1 N N N -31.199 10.552 -46.417 -9.131 2.298 2.297 H91 RFA 77 RFA H92 2H9 H 0 1 N N N -31.149 11.604 -45.051 -7.900 3.504 1.957 H92 RFA 78 RFA H101 1H10 H 0 0 N N N -33.231 11.584 -44.957 -9.507 1.857 -0.292 H101 RFA 79 RFA H102 2H10 H 0 0 N N N -33.281 10.532 -46.326 -9.739 3.519 -0.037 H102 RFA 80 RFA H111 1H11 H 0 0 N N N -34.633 9.588 -44.460 -8.128 3.842 -1.694 H111 RFA 81 RFA H121 1H12 H 0 0 N N N -33.270 7.909 -43.224 -5.917 2.479 -1.657 H121 RFA 82 RFA H151 1H15 H 0 0 N N N -31.694 6.432 -45.525 -4.421 -1.776 -2.128 H151 RFA 83 RFA H152 2H15 H 0 0 N N N -30.325 7.333 -46.098 -5.725 -0.744 -2.807 H152 RFA 84 RFA H161 1H16 H 0 0 N N N -30.101 5.983 -47.656 -4.578 -0.563 -4.703 H161 RFA 85 RFA H162 2H16 H 0 0 N N N -31.454 5.086 -47.084 -3.433 -1.747 -4.018 H162 RFA 86 RFA H181 1H18 H 0 0 N N N -28.370 3.268 -45.193 -1.560 1.379 -2.527 H181 RFA 87 RFA H119 19H1 H 0 0 N N N -28.645 4.125 -44.425 -2.649 -1.037 -1.239 H119 RFA 88 RFA H220 20H2 H 0 0 N N N -28.093 4.029 -43.152 -2.270 0.106 0.725 H220 RFA 89 RFA H211 1H21 H 0 0 N N N -26.888 3.933 -43.289 -0.721 1.464 -0.818 H211 RFA 90 RFA H212 2H21 H 0 0 N N N -28.251 3.026 -42.724 -1.838 2.802 -0.291 H212 RFA 91 RFA H222 22H2 H 0 0 N N N -27.196 3.237 -40.472 -0.770 0.640 1.513 H222 RFA 92 RFA H231 1H23 H 0 0 N N N -26.539 5.480 -40.095 -1.855 2.152 3.173 H231 RFA 93 RFA H232 2H23 H 0 0 N N N -27.895 4.596 -39.494 -2.194 3.301 1.873 H232 RFA 94 RFA H241 1H24 H 0 0 N N N -27.828 7.026 -40.712 -3.495 0.574 2.294 H241 RFA 95 RFA H242 2H24 H 0 0 N N N -29.187 6.132 -40.129 -4.241 2.163 2.360 H242 RFA 96 RFA H271 1H27 H 0 0 N N N -29.860 10.375 -41.805 -8.234 -0.991 -0.826 H271 RFA 97 RFA H272 2H27 H 0 0 N N N -28.661 9.411 -41.005 -7.350 -0.246 -2.142 H272 RFA 98 RFA H281 1H28 H 0 0 N N N -30.185 11.429 -40.025 -8.952 -2.635 -2.185 H281 RFA 99 RFA H282 2H28 H 0 0 N N N -29.004 10.467 -39.229 -8.143 -1.848 -3.538 H282 RFA 100 RFA H291 1H29 H 0 0 N N N -31.666 10.706 -38.720 -7.630 -4.346 -2.909 H291 RFA 101 RFA H292 2H29 H 0 0 N N N -30.475 9.744 -37.913 -6.384 -3.291 -3.539 H292 RFA 102 RFA H301 1H30 H 0 0 N N N -32.739 8.991 -39.165 -6.610 -4.561 -0.846 H301 RFA 103 RFA H302 2H30 H 0 0 N N N -31.542 8.030 -38.375 -5.247 -4.468 -1.994 H302 RFA 104 RFA H331 1H33 H 0 0 N N N -33.908 6.959 -39.905 -4.262 -4.863 0.271 H331 RFA 105 RFA H332 2H33 H 0 0 N N N -32.722 5.982 -39.120 -3.380 -4.352 -1.183 H332 RFA 106 RFA H341 1H34 H 0 0 N N N -34.810 5.245 -40.682 -1.938 -4.778 0.926 H341 RFA 107 RFA H342 2H34 H 0 0 N N N -33.626 4.267 -39.892 -1.686 -3.239 0.087 H342 RFA 108 RFA H351 1H35 H 0 0 N N N -34.188 4.493 -42.542 -3.587 -3.372 2.435 H351 RFA 109 RFA H352 2H35 H 0 0 N N N -33.006 3.516 -41.754 -1.807 -3.118 2.637 H352 RFA 110 RFA H361 1H36 H 0 0 N N N -32.677 5.487 -43.591 -2.899 -0.956 2.234 H361 RFA 111 RFA H362 2H36 H 0 0 N N N -31.490 4.501 -42.805 -1.899 -1.460 0.827 H362 RFA 112 RFA H381 1H38 H 0 0 N N N -28.807 2.476 -47.497 -1.497 1.640 -4.782 H381 RFA 113 RFA H382 2H38 H 0 0 N N N -30.469 3.013 -47.988 -1.846 0.145 -5.683 H382 RFA 114 RFA H383 3H38 H 0 0 N N N -29.117 3.909 -48.566 -3.079 1.423 -5.569 H383 RFA 115 RFA H391 1H39 H 0 0 N N N -26.848 2.140 -40.260 0.005 3.585 1.240 H391 RFA 116 RFA H392 2H39 H 0 0 N N N -26.062 2.222 -41.780 0.649 2.469 2.468 H392 RFA 117 RFA H440 40H4 H 0 0 N N N -24.543 4.176 -39.819 0.944 2.051 -0.538 H440 RFA 118 RFA H441 41H4 H 0 0 N N N -23.855 2.574 -38.649 2.934 3.143 1.503 H441 RFA 119 RFA H442 42H4 H 0 0 N N N -22.718 3.902 -38.122 3.189 2.598 -1.490 H442 RFA 120 RFA H443 43H4 H 0 0 N N N -22.094 4.586 -38.172 4.529 1.308 0.930 H443 RFA 121 RFA H444 44H4 H 0 0 N N N -22.877 3.873 -39.276 3.318 -0.724 0.185 H444 RFA 122 RFA H445 45H4 H 0 0 N N N -23.185 3.426 -41.541 2.285 0.761 1.881 H445 RFA 123 RFA H550 50H5 H 0 0 N N N -22.290 4.129 -39.026 4.820 0.876 -2.075 H550 RFA 124 RFA H551 51H5 H 0 0 N N N -21.644 3.499 -38.002 6.147 2.743 -1.126 H551 RFA 125 RFA H552 52H5 H 0 0 N N N -18.708 4.357 -36.541 7.132 1.327 -2.908 H552 RFA 126 RFA H553 53H5 H 0 0 N N N -19.964 4.989 -37.699 8.677 -0.508 -2.281 H553 RFA 127 RFA H554 54H5 H 0 0 N N N -19.435 6.351 -36.602 6.297 -1.022 -2.750 H554 RFA 128 RFA H555 55H5 H 0 0 N N N -21.134 4.632 -37.911 4.718 -1.280 -0.856 H555 RFA 129 RFA H601 1H60 H 0 0 N N N -17.165 5.396 -37.279 8.630 0.666 0.083 H601 RFA 130 RFA H611 1H61 H 0 0 N N N -17.337 7.391 -36.445 9.874 -1.314 -1.308 H611 RFA 131 RFA H621 1H62 H 0 0 N N N -19.319 5.766 -32.751 11.380 1.034 1.937 H621 RFA 132 RFA H622 2H62 H 0 0 N N N -18.820 4.681 -33.936 9.625 0.910 1.667 H622 RFA 133 RFA H631 1H63 H 0 0 N N N -19.483 6.905 -35.106 10.864 0.802 -0.478 H631 RFA 134 RFA H641 1H64 H 0 0 N N N -18.350 9.071 -34.456 12.338 -1.140 -0.929 H641 RFA 135 RFA H642 2H64 H 0 0 N N N -19.020 8.402 -33.062 12.964 -0.163 0.421 H642 RFA 136 RFA H651 1H65 H 0 0 N N N -16.576 9.067 -32.633 13.053 -2.583 0.957 H651 RFA 137 RFA H661 1H66 H 0 0 N N N -15.216 6.297 -35.770 8.834 -2.881 0.309 H661 RFA 138 RFA H671 1H67 H 0 0 N N N -15.676 8.703 -35.009 11.152 -3.291 -0.470 H671 RFA 139 RFA H672 2H67 H 0 0 N N N -14.682 7.912 -33.896 10.934 -3.846 1.207 H672 RFA 140 RFA H681 1H68 H 0 0 N N N -16.136 4.326 -34.455 9.349 -2.649 2.723 H681 RFA 141 RFA H682 2H68 H 0 0 N N N -14.972 5.147 -33.548 8.439 -1.241 2.126 H682 RFA 142 RFA H691 1H69 H 0 0 N N N -17.039 4.763 -32.076 10.339 -0.533 3.553 H691 RFA 143 RFA H701 1H70 H 0 0 N N N -15.771 6.913 -31.559 12.657 -0.943 2.775 H701 RFA 144 RFA H702 2H70 H 0 0 N N N -17.410 7.130 -31.234 11.813 -2.475 3.102 H702 RFA 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 RFA RU N2 SING N N 1 RFA RU N13 SING N N 2 RFA RU N14 SING N N 3 RFA RU N25 SING N N 4 RFA RU N26 SING N N 5 RFA RU N37 SING N N 6 RFA N2 C3 SING N N 7 RFA N2 C7 SING N N 8 RFA C3 C4 SING N N 9 RFA C3 H31 SING N N 10 RFA C3 H32 SING N N 11 RFA C4 C5 SING N N 12 RFA C4 H41 SING N N 13 RFA C4 H42 SING N N 14 RFA C5 C6 DOUB N N 15 RFA C5 H51 SING N N 16 RFA C6 C7 SING N N 17 RFA C6 H61 SING N N 18 RFA C7 C8 DOUB N N 19 RFA C8 C9 SING N N 20 RFA C8 N13 SING N N 21 RFA C9 C10 SING N N 22 RFA C9 H91 SING N N 23 RFA C9 H92 SING N N 24 RFA C10 C11 SING N N 25 RFA C10 H101 SING N N 26 RFA C10 H102 SING N N 27 RFA C11 C12 DOUB N N 28 RFA C11 H111 SING N N 29 RFA C12 N13 SING N N 30 RFA C12 H121 SING N N 31 RFA N14 C15 SING N N 32 RFA N14 C19 SING N N 33 RFA C15 C16 SING N N 34 RFA C15 H151 SING N N 35 RFA C15 H152 SING N N 36 RFA C16 C17 SING N N 37 RFA C16 H161 SING N N 38 RFA C16 H162 SING N N 39 RFA C17 C18 DOUB N N 40 RFA C17 C38 SING N N 41 RFA C18 C19 SING N N 42 RFA C18 H181 SING N N 43 RFA C19 C20 SING N N 44 RFA C19 H119 SING N N 45 RFA C20 C21 SING N N 46 RFA C20 N25 SING N N 47 RFA C20 H220 SING N N 48 RFA C21 C22 SING N N 49 RFA C21 H211 SING N N 50 RFA C21 H212 SING N N 51 RFA C22 C23 SING N N 52 RFA C22 C39 SING N N 53 RFA C22 H222 SING N N 54 RFA C23 C24 SING N N 55 RFA C23 H231 SING N N 56 RFA C23 H232 SING N N 57 RFA C24 N25 SING N N 58 RFA C24 H241 SING N N 59 RFA C24 H242 SING N N 60 RFA N26 C27 SING N N 61 RFA N26 C31 SING N N 62 RFA C27 C28 SING N N 63 RFA C27 H271 SING N N 64 RFA C27 H272 SING N N 65 RFA C28 C29 SING N N 66 RFA C28 H281 SING N N 67 RFA C28 H282 SING N N 68 RFA C29 C30 SING N N 69 RFA C29 H291 SING N N 70 RFA C29 H292 SING N N 71 RFA C30 C31 SING N N 72 RFA C30 H301 SING N N 73 RFA C30 H302 SING N N 74 RFA C31 C32 DOUB N N 75 RFA C32 C33 SING N N 76 RFA C32 N37 SING N N 77 RFA C33 C34 SING N N 78 RFA C33 H331 SING N N 79 RFA C33 H332 SING N N 80 RFA C34 C35 SING N N 81 RFA C34 H341 SING N N 82 RFA C34 H342 SING N N 83 RFA C35 C36 SING N N 84 RFA C35 H351 SING N N 85 RFA C35 H352 SING N N 86 RFA C36 N37 SING N N 87 RFA C36 H361 SING N N 88 RFA C36 H362 SING N N 89 RFA C38 H381 SING N N 90 RFA C38 H382 SING N N 91 RFA C38 H383 SING N N 92 RFA C39 C40 SING N N 93 RFA C39 H391 SING N N 94 RFA C39 H392 SING N N 95 RFA C40 C41 SING N N 96 RFA C40 C45 SING N N 97 RFA C40 H440 SING N N 98 RFA C41 C42 SING N N 99 RFA C41 F46 SING N N 100 RFA C41 H441 SING N N 101 RFA C42 C43 SING N N 102 RFA C42 F47 SING N N 103 RFA C42 H442 SING N N 104 RFA C43 C44 SING N N 105 RFA C43 C50 SING N N 106 RFA C43 H443 SING N N 107 RFA C44 C45 SING N N 108 RFA C44 F48 SING N N 109 RFA C44 H444 SING N N 110 RFA C45 F49 SING N N 111 RFA C45 H445 SING N N 112 RFA C50 C51 SING N N 113 RFA C50 C55 SING N N 114 RFA C50 H550 SING N N 115 RFA C51 C52 SING N N 116 RFA C51 F56 SING N N 117 RFA C51 H551 SING N N 118 RFA C52 C53 SING N N 119 RFA C52 F57 SING N N 120 RFA C52 H552 SING N N 121 RFA C53 C54 SING N N 122 RFA C53 N60 SING N N 123 RFA C53 H553 SING N N 124 RFA C54 C55 SING N N 125 RFA C54 F58 SING N N 126 RFA C54 H554 SING N N 127 RFA C55 F59 SING N N 128 RFA C55 H555 SING N N 129 RFA N60 C61 SING N N 130 RFA N60 H601 SING N N 131 RFA C61 C63 SING N N 132 RFA C61 C66 SING N N 133 RFA C61 H611 SING N N 134 RFA C62 C63 SING N N 135 RFA C62 C69 SING N N 136 RFA C62 H621 SING N N 137 RFA C62 H622 SING N N 138 RFA C63 C64 SING N N 139 RFA C63 H631 SING N N 140 RFA C64 C65 SING N N 141 RFA C64 H641 SING N N 142 RFA C64 H642 SING N N 143 RFA C65 C67 SING N N 144 RFA C65 C70 SING N N 145 RFA C65 H651 SING N N 146 RFA C66 C67 SING N N 147 RFA C66 C68 SING N N 148 RFA C66 H661 SING N N 149 RFA C67 H671 SING N N 150 RFA C67 H672 SING N N 151 RFA C68 C69 SING N N 152 RFA C68 H681 SING N N 153 RFA C68 H682 SING N N 154 RFA C69 C70 SING N N 155 RFA C69 H691 SING N N 156 RFA C70 H701 SING N N 157 RFA 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 RFA 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" RFA 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" RFA 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" RFA 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" RFA 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" RFA 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 ; RFA InChIKey InChI 1.03 QXSHRHKMCRAIGC-QMGQRXOWSA-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 RFA "SYSTEMATIC NAME" ACDLabs 10.04 ;[2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(1R,3S,5R,7R)-N-[(2R,2'S,3S,3'R,5R,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-({(2R,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 RFA "Create component" 2001-10-03 RCSB RFA "Modify descriptor" 2011-06-04 RCSB #