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 6 _chem_comp.pdbx_initial_date 2018-05-24 _chem_comp.pdbx_modified_date 2019-06-14 _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 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 Corina _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 # # 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 F3K C22 C1 C 0 1 Y N N 25.497 5.943 13.156 -5.472 2.026 -1.226 C22 F3K 1 F3K C17 C2 C 0 1 Y N N 20.779 2.660 14.418 0.072 2.939 -2.292 C17 F3K 2 F3K C18 C3 C 0 1 Y N N 19.473 2.916 14.862 1.359 2.664 -1.873 C18 F3K 3 F3K C19 C4 C 0 1 Y N N 24.082 4.711 11.114 -3.959 0.119 -2.376 C19 F3K 4 F3K C20 C5 C 0 1 Y N N 25.445 4.456 11.307 -5.069 0.661 -3.019 C20 F3K 5 F3K C21 C6 C 0 1 Y N N 24.143 6.190 12.961 -4.337 1.474 -0.589 C21 F3K 6 F3K C24 C7 C 0 1 Y N N 25.500 7.482 15.054 -5.871 3.460 0.675 C24 F3K 7 F3K C11 C8 C 0 1 Y N N 17.860 8.551 12.301 0.721 -1.321 3.076 C11 F3K 8 F3K C10 C9 C 0 1 Y N N 17.100 7.722 13.128 1.891 -0.819 2.539 C10 F3K 9 F3K C12 C10 C 0 1 Y N N 19.145 8.157 11.933 -0.480 -1.100 2.420 C12 F3K 10 F3K C13 C11 C 0 1 Y N N 18.924 6.171 13.207 0.542 0.180 0.804 C13 F3K 11 F3K C25 C12 C 0 1 Y N N 24.135 7.736 14.869 -4.736 2.944 1.347 C25 F3K 12 F3K C26 C13 C 0 1 Y N N 22.140 8.823 15.472 -3.309 2.856 3.135 C26 F3K 13 F3K C28 C14 C 0 1 Y N N 23.468 7.093 13.822 -3.960 1.942 0.718 C28 F3K 14 F3K C29 C15 C 0 1 Y N N 20.503 4.019 10.126 -0.630 -1.418 -2.216 C29 F3K 15 F3K C01 C16 C 0 1 Y N N 12.930 4.679 16.825 7.649 0.284 -0.077 C01 F3K 16 F3K C02 C17 C 0 1 Y N N 13.495 3.475 17.273 7.506 1.193 -1.128 C02 F3K 17 F3K C03 C18 C 0 1 Y N N 14.793 3.117 16.889 6.295 1.719 -1.454 C03 F3K 18 F3K C04 C19 C 0 1 Y N N 13.670 5.521 15.994 6.581 -0.101 0.676 C04 F3K 19 F3K C05 C20 C 0 1 Y N N 14.956 5.167 15.609 5.296 0.382 0.371 C05 F3K 20 F3K C06 C21 C 0 1 Y N N 15.532 3.958 16.058 5.149 1.320 -0.743 C06 F3K 21 F3K C07 C22 C 0 1 Y N N 16.921 5.649 14.425 3.019 0.412 0.670 C07 F3K 22 F3K C08 C23 C 0 1 Y N N 17.513 4.431 14.876 2.875 1.306 -0.424 C08 F3K 23 F3K C09 C24 C 0 1 Y N N 17.635 6.512 13.596 1.809 -0.074 1.364 C09 F3K 24 F3K C14 C25 C 0 1 Y N N 19.513 4.971 13.639 0.398 1.084 -0.315 C14 F3K 25 F3K C15 C26 C 0 1 Y N N 18.816 4.093 14.475 1.534 1.702 -0.878 C15 F3K 26 F3K C16 C27 C 0 1 Y N N 21.419 3.579 13.586 -0.988 2.215 -1.763 C16 F3K 27 F3K C23 C28 C 0 1 Y N N 26.173 6.589 14.200 -6.222 3.022 -0.556 C23 F3K 28 F3K C27 C29 C 0 1 Y N N 21.463 8.178 14.427 -2.557 1.867 2.503 C27 F3K 29 F3K C30 C30 C 0 1 Y N N 20.197 3.536 8.844 -0.351 -2.593 -2.915 C30 F3K 30 F3K C31 C31 C 0 1 Y N N 20.921 5.583 7.894 -1.755 -3.772 -1.538 C31 F3K 31 F3K C32 C32 C 0 1 Y N N 21.219 6.053 9.170 -2.031 -2.571 -0.840 C32 F3K 32 F3K C33 C33 C 0 1 Y N N 21.161 6.435 6.814 -2.384 -4.968 -1.123 C33 F3K 33 F3K C34 C34 C 0 1 Y N N 21.704 7.727 7.018 -3.248 -4.985 -0.081 C34 F3K 34 F3K C35 C35 C 0 1 Y N N 21.996 8.183 8.313 -3.559 -3.808 0.637 C35 F3K 35 F3K C36 C36 C 0 1 Y N N 21.748 7.331 9.381 -2.944 -2.588 0.264 C36 F3K 36 F3K C37 C37 C 0 1 Y N N 22.784 9.818 9.838 -4.667 -2.677 2.299 C37 F3K 37 F3K C38 C38 C 0 1 Y N N 22.526 8.950 10.911 -4.047 -1.485 1.926 C38 F3K 38 F3K N01 N1 N 0 1 Y N N 15.665 5.982 14.804 4.217 0.002 1.054 N01 F3K 39 F3K N02 N2 N 0 1 Y N N 16.787 3.614 15.678 3.935 1.758 -1.072 N02 F3K 40 F3K N03 N3 N 1 1 Y N N 19.632 6.973 12.388 -0.532 -0.385 1.307 N03 F3K 41 F3K N04 N4 N 1 1 Y N N 20.786 4.719 13.230 -0.797 1.306 -0.819 N04 F3K 42 F3K N05 N5 N 1 1 Y N N 23.469 5.570 11.953 -3.620 0.543 -1.175 N05 F3K 43 F3K N06 N6 N 0 1 Y N N 26.128 5.071 12.324 -5.801 1.593 -2.444 N06 F3K 44 F3K N07 N7 N 0 1 Y N N 23.465 8.602 15.681 -4.375 3.373 2.556 N07 F3K 45 F3K N08 N8 N 1 1 Y N N 22.149 7.319 13.639 -2.900 1.428 1.307 N08 F3K 46 F3K N09 N9 N 1 1 Y N N 21.005 5.273 10.238 -1.462 -1.441 -1.190 N09 F3K 47 F3K N10 N10 N 0 1 Y N N 20.402 4.329 7.744 -0.909 -3.735 -2.569 N10 F3K 48 F3K N11 N11 N 1 1 Y N N 22.030 7.724 10.641 -3.196 -1.471 0.914 N11 F3K 49 F3K N12 N12 N 0 1 Y N N 22.520 9.418 8.559 -4.415 -3.802 1.661 N12 F3K 50 F3K BR1 BR1 BR 0 0 N N N 11.163 5.179 17.332 9.360 -0.430 0.307 BR1 F3K 51 F3K RU1 RU1 RU 0 0 N N N 21.516 6.231 12.000 -2.099 0.021 0.079 RU1 F3K 52 F3K H171 H1 H 0 0 N N N 21.287 1.756 14.719 -0.111 3.704 -3.030 H171 F3K 53 F3K H181 H2 H 0 0 N N N 18.973 2.205 15.503 2.202 3.184 -2.295 H181 F3K 54 F3K H191 H3 H 0 0 N N N 23.536 4.232 10.314 -3.373 -0.646 -2.865 H191 F3K 55 F3K H201 H4 H 0 0 N N N 25.961 3.771 10.651 -5.338 0.308 -4.006 H201 F3K 56 F3K H241 H5 H 0 0 N N N 26.036 7.972 15.853 -6.471 4.223 1.155 H241 F3K 57 F3K H111 H6 H 0 0 N N N 17.456 9.489 11.950 0.740 -1.886 3.995 H111 F3K 58 F3K H101 H7 H 0 0 N N N 16.098 8.012 13.408 2.839 -0.996 3.017 H101 F3K 59 F3K H121 H8 H 0 0 N N N 19.747 8.786 11.293 -1.392 -1.519 2.826 H121 F3K 60 F3K H261 H9 H 0 0 N N N 21.603 9.502 16.118 -3.014 3.204 4.116 H261 F3K 61 F3K H291 H10 H 0 0 N N N 20.342 3.407 11.001 -0.163 -0.491 -2.513 H291 F3K 62 F3K H021 H11 H 0 0 N N N 12.926 2.821 17.917 8.380 1.475 -1.702 H021 F3K 63 F3K H031 H12 H 0 0 N N N 15.222 2.189 17.237 6.213 2.433 -2.260 H031 F3K 64 F3K H041 H13 H 0 0 N N N 13.241 6.450 15.649 6.721 -0.787 1.498 H041 F3K 65 F3K H161 H14 H 0 0 N N N 22.418 3.380 13.227 -1.992 2.410 -2.117 H161 F3K 66 F3K H231 H15 H 0 0 N N N 27.225 6.399 14.351 -7.095 3.443 -1.038 H231 F3K 67 F3K H271 H16 H 0 0 N N N 20.413 8.364 14.255 -1.686 1.457 2.996 H271 F3K 68 F3K H301 H17 H 0 0 N N N 19.800 2.539 8.724 0.333 -2.565 -3.752 H301 F3K 69 F3K H331 H18 H 0 0 N N N 20.930 6.105 5.812 -2.169 -5.891 -1.647 H331 F3K 70 F3K H341 H19 H 0 0 N N N 21.895 8.367 6.169 -3.710 -5.921 0.207 H341 F3K 71 F3K H371 H20 H 0 0 N N N 23.191 10.801 10.024 -5.364 -2.679 3.127 H371 F3K 72 F3K H381 H21 H 0 0 N N N 22.720 9.256 11.928 -4.263 -0.573 2.463 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 F3K C33 C34 DOUB Y N 1 F3K C33 C31 SING Y N 2 F3K C34 C35 SING Y N 3 F3K N10 C31 DOUB Y N 4 F3K N10 C30 SING Y N 5 F3K C31 C32 SING Y N 6 F3K C35 N12 DOUB Y N 7 F3K C35 C36 SING Y N 8 F3K N12 C37 SING Y N 9 F3K C30 C29 DOUB Y N 10 F3K C32 C36 SING Y N 11 F3K C32 N09 DOUB Y N 12 F3K C36 N11 DOUB Y N 13 F3K C37 C38 DOUB Y N 14 F3K C29 N09 SING Y N 15 F3K N09 RU1 SING N N 16 F3K N11 C38 SING Y N 17 F3K N11 RU1 SING N N 18 F3K C19 C20 DOUB Y N 19 F3K C19 N05 SING Y N 20 F3K C20 N06 SING Y N 21 F3K C12 C11 DOUB Y N 22 F3K C12 N03 SING Y N 23 F3K N05 RU1 SING N N 24 F3K N05 C21 DOUB Y N 25 F3K RU1 N03 SING N N 26 F3K RU1 N04 SING N N 27 F3K RU1 N08 SING N N 28 F3K C11 C10 SING Y N 29 F3K N06 C22 DOUB Y N 30 F3K N03 C13 DOUB Y N 31 F3K C21 C22 SING Y N 32 F3K C21 C28 SING Y N 33 F3K C10 C09 DOUB Y N 34 F3K C22 C23 SING Y N 35 F3K C13 C09 SING Y N 36 F3K C13 C14 SING Y N 37 F3K N04 C16 DOUB Y N 38 F3K N04 C14 SING Y N 39 F3K C16 C17 SING Y N 40 F3K C09 C07 SING Y N 41 F3K N08 C28 DOUB Y N 42 F3K N08 C27 SING Y N 43 F3K C14 C15 DOUB Y N 44 F3K C28 C25 SING Y N 45 F3K C23 C24 DOUB Y N 46 F3K C17 C18 DOUB Y N 47 F3K C07 N01 DOUB Y N 48 F3K C07 C08 SING Y N 49 F3K C27 C26 DOUB Y N 50 F3K C15 C18 SING Y N 51 F3K C15 C08 SING Y N 52 F3K N01 C05 SING Y N 53 F3K C25 C24 SING Y N 54 F3K C25 N07 DOUB Y N 55 F3K C08 N02 DOUB Y N 56 F3K C26 N07 SING Y N 57 F3K C05 C04 DOUB Y N 58 F3K C05 C06 SING Y N 59 F3K N02 C06 SING Y N 60 F3K C04 C01 SING Y N 61 F3K C06 C03 DOUB Y N 62 F3K C01 C02 DOUB Y N 63 F3K C01 BR1 SING N N 64 F3K C03 C02 SING Y N 65 F3K C17 H171 SING N N 66 F3K C18 H181 SING N N 67 F3K C19 H191 SING N N 68 F3K C20 H201 SING N N 69 F3K C24 H241 SING N N 70 F3K C11 H111 SING N N 71 F3K C10 H101 SING N N 72 F3K C12 H121 SING N N 73 F3K C26 H261 SING N N 74 F3K C29 H291 SING N N 75 F3K C02 H021 SING N N 76 F3K C03 H031 SING N N 77 F3K C04 H041 SING N N 78 F3K C16 H161 SING N N 79 F3K C23 H231 SING N N 80 F3K C27 H271 SING N N 81 F3K C30 H301 SING N N 82 F3K C33 H331 SING N N 83 F3K C34 H341 SING N N 84 F3K C37 H371 SING N N 85 F3K C38 H381 SING N N 86 # # 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_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 ##