data_F3K # _chem_comp.id F3K _chem_comp.name "Ruthenium (bis-(tetraazaphenanthrene)) (11-bromo-dipyridophenazine)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H21 Br N12 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2018-05-24 _chem_comp.pdbx_modified_date 2026-07-31 _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 826.628 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F3K _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6GLD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm ? # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 F3K C22 C1 C 0 1 Y N N N N N 25.497 5.943 13.156 0.916 -0.521 -4.278 C22 F3K 1 F3K C17 C2 C 0 1 Y N N N N N 20.779 2.660 14.418 -0.274 -3.946 0.049 C17 F3K 2 F3K C18 C3 C 0 1 Y N N N N N 19.473 2.916 14.862 0.588 -3.507 1.021 C18 F3K 3 F3K C19 C4 C 0 1 Y N N N N N 24.082 4.711 11.114 1.836 -1.041 -1.807 C19 F3K 4 F3K C20 C5 C 0 1 Y N N N N N 25.445 4.456 11.307 2.705 -0.778 -2.870 C20 F3K 5 F3K C21 C6 C 0 1 Y N N N N N 24.143 6.190 12.961 0.042 -0.757 -3.184 C21 F3K 6 F3K C24 C7 C 0 1 Y N N N N N 25.500 7.482 15.054 -0.967 -0.280 -5.767 C24 F3K 7 F3K C11 C8 C 0 1 Y N N N N N 17.860 8.551 12.301 -1.806 2.089 2.990 C11 F3K 8 F3K C10 C9 C 0 1 Y N N N N N 17.100 7.722 13.128 -0.674 1.464 3.438 C10 F3K 9 F3K C12 C10 C 0 1 Y N N N N N 19.145 8.157 11.933 -2.567 1.465 1.993 C12 F3K 10 F3K C13 C11 C 0 1 Y N N N N N 18.924 6.171 13.207 -1.140 -0.309 1.881 C13 F3K 11 F3K C25 C12 C 0 1 Y N N N N N 24.135 7.736 14.869 -1.869 -0.524 -4.686 C25 F3K 12 F3K C26 C13 C 0 1 Y N N N N N 22.140 8.823 15.472 -3.986 -0.783 -3.853 C26 F3K 13 F3K C28 C14 C 0 1 Y N N N N N 23.468 7.093 13.822 -1.349 -0.760 -3.383 C28 F3K 14 F3K C29 C15 C 0 1 Y N N N N N 20.503 4.019 10.126 -3.815 1.731 -1.175 C29 F3K 15 F3K C01 C16 C 0 1 Y N N N N N 12.930 4.679 16.825 4.719 -0.780 5.983 C01 F3K 16 F3K C02 C17 C 0 1 Y N N N N N 13.495 3.475 17.273 5.060 -2.015 5.404 C02 F3K 17 F3K C03 C18 C 0 1 Y N N N N N 14.793 3.117 16.889 4.252 -2.563 4.445 C03 F3K 18 F3K C04 C19 C 0 1 Y N N N N N 13.670 5.521 15.994 3.596 -0.095 5.621 C04 F3K 19 F3K C05 C20 C 0 1 Y N N N N N 14.956 5.167 15.609 2.748 -0.632 4.623 C05 F3K 20 F3K C06 C21 C 0 1 Y N N N N N 15.532 3.958 16.058 3.075 -1.885 4.021 C06 F3K 21 F3K C07 C22 C 0 1 Y N N N N N 16.921 5.649 14.425 0.882 -0.493 3.310 C07 F3K 22 F3K C08 C23 C 0 1 Y N N N N N 17.513 4.431 14.876 1.204 -1.746 2.706 C08 F3K 23 F3K C09 C24 C 0 1 Y N N N N N 17.635 6.512 13.596 -0.312 0.231 2.882 C09 F3K 24 F3K C14 C25 C 0 1 Y N N N N N 19.513 4.971 13.639 -0.822 -1.574 1.264 C14 F3K 25 F3K C15 C26 C 0 1 Y N N N N N 18.816 4.093 14.475 0.332 -2.288 1.662 C15 F3K 26 F3K C16 C27 C 0 1 Y N N N N N 21.419 3.579 13.586 -1.394 -3.164 -0.271 C16 F3K 27 F3K C23 C28 C 0 1 Y N N N N N 26.173 6.589 14.200 0.365 -0.279 -5.572 C23 F3K 28 F3K C27 C29 C 0 1 Y N N N N N 21.463 8.178 14.427 -3.462 -1.046 -2.579 C27 F3K 29 F3K C30 C30 C 0 1 Y N N N N N 20.197 3.536 8.844 -4.416 2.821 -1.814 C30 F3K 30 F3K C31 C31 C 0 1 Y N N N N N 20.921 5.583 7.894 -2.375 3.832 -2.033 C31 F3K 31 F3K C32 C32 C 0 1 Y N N N N N 21.219 6.053 9.170 -1.768 2.714 -1.391 C32 F3K 32 F3K C33 C33 C 0 1 Y N N N N N 21.161 6.435 6.814 -1.562 4.926 -2.460 C33 F3K 33 F3K C34 C34 C 0 1 Y N N N N N 21.704 7.727 7.018 -0.231 4.922 -2.260 C34 F3K 34 F3K C35 C35 C 0 1 Y N N N N N 21.996 8.183 8.313 0.410 3.825 -1.610 C35 F3K 35 F3K C36 C36 C 0 1 Y N N N N N 21.748 7.331 9.381 -0.371 2.715 -1.179 C36 F3K 36 F3K C37 C37 C 0 1 Y N N N N N 22.784 9.818 9.838 2.286 2.802 -0.786 C37 F3K 37 F3K C38 C38 C 0 1 Y N N N N N 22.526 8.950 10.911 1.510 1.728 -0.346 C38 F3K 38 F3K N01 N1 N 0 1 Y N N N N N 15.665 5.982 14.804 1.638 0.049 4.259 N01 F3K 39 F3K N02 N2 N 0 1 Y N N N N N 16.787 3.614 15.678 2.286 -2.433 3.067 N02 F3K 40 F3K N03 N3 N 0 1 Y N N N N N 19.632 6.973 12.388 -2.230 0.326 1.408 N03 F3K 41 F3K N04 N4 N 0 1 Y N N N N N 20.786 4.719 13.230 -1.653 -1.992 0.283 N04 F3K 42 F3K N05 N5 N 0 1 Y N N N N N 23.469 5.570 11.953 0.519 -0.969 -1.939 N05 F3K 43 F3K N06 N6 N 0 1 Y N N N N N 26.128 5.071 12.324 2.272 -0.528 -4.084 N06 F3K 44 F3K N07 N7 N 0 1 Y N N N N N 23.465 8.602 15.681 -3.223 -0.533 -4.891 N07 F3K 45 F3K N08 N8 N 0 1 Y N N N N N 22.149 7.319 13.639 -2.162 -0.983 -2.324 N08 F3K 46 F3K N09 N9 N 0 1 Y N N N N N 21.005 5.273 10.238 -2.503 1.653 -0.977 N09 F3K 47 F3K N10 N10 N 0 1 Y N N N N N 20.402 4.329 7.744 -3.728 3.852 -2.241 N10 F3K 48 F3K N11 N11 N 0 1 Y N N N N N 22.030 7.724 10.641 0.204 1.655 -0.571 N11 F3K 49 F3K N12 N12 N 0 1 Y N N N N N 22.520 9.418 8.559 1.764 3.835 -1.403 N12 F3K 50 F3K BR1 BR1 BR 0 0 N N N N N N 11.163 5.179 17.332 5.858 -0.055 7.318 BR1 F3K 51 F3K RU1 RU1 RU ? 0 N N N N N N 21.516 6.231 12.000 -0.991 -0.195 -0.366 RU1 F3K 52 F3K H171 H1 H 0 0 N N N N N N 21.287 1.756 14.719 -0.122 -4.763 -0.394 H171 F3K 53 F3K H181 H2 H 0 0 N N N N N N 18.973 2.205 15.503 1.340 -4.025 1.253 H181 F3K 54 F3K H191 H3 H 0 0 N N N N N N 23.536 4.232 10.314 2.200 -1.178 -0.939 H191 F3K 55 F3K H201 H4 H 0 0 N N N N N N 25.961 3.771 10.651 3.643 -0.793 -2.712 H201 F3K 56 F3K H241 H5 H 0 0 N N N N N N 26.036 7.972 15.853 -1.310 -0.132 -6.633 H241 F3K 57 F3K H111 H6 H 0 0 N N N N N N 17.456 9.489 11.950 -2.074 2.918 3.347 H111 F3K 58 F3K H101 H7 H 0 0 N N N N N N 16.098 8.012 13.408 -0.155 1.860 4.117 H101 F3K 59 F3K H121 H8 H 0 0 N N N N N N 19.747 8.786 11.293 -3.335 1.909 1.680 H121 F3K 60 F3K H261 H9 H 0 0 N N N N N N 21.603 9.502 16.118 -4.930 -0.799 -3.973 H261 F3K 61 F3K H291 H10 H 0 0 N N N N N N 20.342 3.407 11.001 -4.369 1.013 -0.893 H291 F3K 62 F3K H021 H11 H 0 0 N N N N N N 12.926 2.821 17.917 5.838 -2.468 5.678 H021 F3K 63 F3K H031 H12 H 0 0 N N N N N N 15.222 2.189 17.237 4.481 -3.391 4.051 H031 F3K 64 F3K H041 H13 H 0 0 N N N N N N 13.241 6.450 15.649 3.390 0.737 6.021 H041 F3K 65 F3K H161 H14 H 0 0 N N N N N N 22.418 3.380 13.227 -1.973 -3.469 -0.949 H161 F3K 66 F3K H231 H15 H 0 0 N N N N N N 27.225 6.399 14.351 0.943 -0.129 -6.302 H231 F3K 67 F3K H271 H16 H 0 0 N N N N N N 20.413 8.364 14.255 -4.063 -1.186 -1.856 H271 F3K 68 F3K H301 H17 H 0 0 N N N N N N 19.800 2.539 8.724 -5.358 2.814 -1.945 H301 F3K 69 F3K H331 H18 H 0 0 N N N N N N 20.930 6.105 5.812 -1.965 5.667 -2.882 H331 F3K 70 F3K H341 H19 H 0 0 N N N N N N 21.895 8.367 6.169 0.284 5.660 -2.540 H341 F3K 71 F3K H371 H20 H 0 0 N N N N N N 23.191 10.801 10.024 3.223 2.790 -0.625 H371 F3K 72 F3K H381 H21 H 0 0 N N N N N N 22.720 9.256 11.928 1.945 1.002 0.083 H381 F3K 73 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag F3K C33 C34 DOUB Y N 1 N N F3K C33 C31 SING Y N 2 N N F3K C34 C35 SING Y N 3 N N F3K N10 C31 DOUB Y N 4 N N F3K N10 C30 SING Y N 5 N N F3K C31 C32 SING Y N 6 N N F3K C35 N12 DOUB Y N 7 N N F3K C35 C36 SING Y N 8 N N F3K N12 C37 SING Y N 9 N N F3K C30 C29 DOUB Y N 10 N N F3K C32 C36 SING Y N 11 N N F3K C32 N09 DOUB Y N 12 N N F3K C36 N11 DOUB Y N 13 N N F3K C37 C38 DOUB Y N 14 N N F3K C29 N09 SING Y N 15 N N F3K N09 RU1 SING N N 16 Y N F3K N11 C38 SING Y N 17 N N F3K N11 RU1 SING N N 18 Y N F3K C19 C20 DOUB Y N 19 N N F3K C19 N05 SING Y N 20 N N F3K C20 N06 SING Y N 21 N N F3K C12 C11 DOUB Y N 22 N N F3K C12 N03 SING Y N 23 N N F3K N05 RU1 SING N N 24 Y N F3K N05 C21 DOUB Y N 25 N N F3K RU1 N03 SING N N 26 Y N F3K RU1 N04 SING N N 27 Y N F3K RU1 N08 SING N N 28 Y N F3K C11 C10 SING Y N 29 N N F3K N06 C22 DOUB Y N 30 N N F3K N03 C13 DOUB Y N 31 N N F3K C21 C22 SING Y N 32 N N F3K C21 C28 SING Y N 33 N N F3K C10 C09 DOUB Y N 34 N N F3K C22 C23 SING Y N 35 N N F3K C13 C09 SING Y N 36 N N F3K C13 C14 SING Y N 37 N N F3K N04 C16 DOUB Y N 38 N N F3K N04 C14 SING Y N 39 N N F3K C16 C17 SING Y N 40 N N F3K C09 C07 SING Y N 41 N N F3K N08 C28 DOUB Y N 42 N N F3K N08 C27 SING Y N 43 N N F3K C14 C15 DOUB Y N 44 N N F3K C28 C25 SING Y N 45 N N F3K C23 C24 DOUB Y N 46 N N F3K C17 C18 DOUB Y N 47 N N F3K C07 N01 DOUB Y N 48 N N F3K C07 C08 SING Y N 49 N N F3K C27 C26 DOUB Y N 50 N N F3K C15 C18 SING Y N 51 N N F3K C15 C08 SING Y N 52 N N F3K N01 C05 SING Y N 53 N N F3K C25 C24 SING Y N 54 N N F3K C25 N07 DOUB Y N 55 N N F3K C08 N02 DOUB Y N 56 N N F3K C26 N07 SING Y N 57 N N F3K C05 C04 DOUB Y N 58 N N F3K C05 C06 SING Y N 59 N N F3K N02 C06 SING Y N 60 N N F3K C04 C01 SING Y N 61 N N F3K C06 C03 DOUB Y N 62 N N F3K C01 C02 DOUB Y N 63 N N F3K C01 BR1 SING N N 64 N N F3K C03 C02 SING Y N 65 N N F3K C17 H171 SING N N 66 N N F3K C18 H181 SING N N 67 N N F3K C19 H191 SING N N 68 N N F3K C20 H201 SING N N 69 N N F3K C24 H241 SING N N 70 N N F3K C11 H111 SING N N 71 N N F3K C10 H101 SING N N 72 N N F3K C12 H121 SING N N 73 N N F3K C26 H261 SING N N 74 N N F3K C29 H291 SING N N 75 N N F3K C02 H021 SING N N 76 N N F3K C03 H031 SING N N 77 N N F3K C04 H041 SING N N 78 N N F3K C16 H161 SING N N 79 N N F3K C23 H231 SING N N 80 N N F3K C27 H271 SING N N 81 N N F3K C30 H301 SING N N 82 N N F3K C33 H331 SING N N 83 N N F3K C34 H341 SING N N 84 N N F3K C37 H371 SING N N 85 N N F3K C38 H381 SING N N 86 N N # 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 F3K InChI InChI 1.03 "InChI=1S/C18H9BrN4.2C10H6N4.Ru/c19-10-5-6-13-14(9-10)23-18-12-4-2-8-21-16(12)15-11(17(18)22-13)3-1-7-20-15;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-9H;2*1-6H;/q;;;+6" F3K InChIKey InChI 1.03 GGJUTRYLGSTFEQ-UHFFFAOYSA-N F3K SMILES_CANONICAL CACTVS 3.385 "Brc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1" F3K SMILES CACTVS 3.385 "Brc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1" F3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c1[n+]7ccnc1cc2)nc1cc(ccc1n3)Br" F3K SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c1[n+]7ccnc1cc2)nc1cc(ccc1n3)Br" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 F3K RU1 6 octahedron octahedral OCT FindGeo 6GLD 1 F3K RU1 6 octahedral octahedral OCT MetalCoord 6GLD # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id F3K _pdbx_chem_comp_atom_coordination_sphere.atom_id RU1 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Ru,N,N,N,N,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 6GLD # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F3K "Create component" 2018-05-24 EBI F3K "Initial release" 2019-06-19 RCSB F3K "Other modification" 2026-07-17 RCSB F3K "Other modification" 2026-07-31 RCSB #