data_RBU # _chem_comp.id RBU _chem_comp.name ;RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 N6 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 481.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RBU _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 1BEX _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 RBU C1 C1 C 0 1 Y N N 9.702 13.522 26.709 1.181 -2.638 0.891 C1 RBU 1 RBU C2 C2 C 0 1 Y N N 8.559 14.088 27.246 2.170 -3.401 1.485 C2 RBU 2 RBU C3 C3 C 0 1 Y N N 7.458 14.307 26.428 3.364 -2.798 1.855 C3 RBU 3 RBU C4 C4 C 0 1 Y N N 7.490 13.960 25.087 3.523 -1.444 1.615 C4 RBU 4 RBU C5 C5 C 0 1 Y N N 8.644 13.400 24.572 2.486 -0.738 1.008 C5 RBU 5 RBU RU RU RU 0 0 N N N 11.345 12.339 24.416 -0.055 -0.333 -0.157 RU RBU 6 RBU N1 N1 N 0 1 Y N N 9.740 13.178 25.391 1.358 -1.351 0.674 N1 RBU 7 RBU N2 N2 N 0 1 Y N N 9.973 12.479 22.836 1.986 1.272 -0.265 N2 RBU 8 RBU N3 N3 N 0 1 Y N N 12.153 14.171 23.963 -1.757 -1.150 0.243 N3 RBU 9 RBU N4 N4 N 0 1 Y N N 12.622 12.608 26.039 -1.650 1.674 -0.059 N4 RBU 10 RBU N5 N5 N 0 1 Y N N 10.309 10.573 24.942 0.211 -0.304 -2.068 N5 RBU 11 RBU N6 N6 N 0 1 Y N N 9.254 9.007 26.101 0.793 -0.879 -4.065 N6 RBU 12 RBU C6 C6 C 0 1 Y N N 8.763 13.021 23.218 2.641 0.714 0.744 C6 RBU 13 RBU C7 C7 C 0 1 Y N N 7.739 13.196 22.286 3.478 1.478 1.554 C7 RBU 14 RBU C8 C8 C 0 1 Y N N 7.952 12.798 20.979 3.613 2.831 1.295 C8 RBU 15 RBU C9 C9 C 0 1 Y N N 9.172 12.244 20.606 2.905 3.376 0.233 C9 RBU 16 RBU C10 C10 C 0 1 Y N N 10.178 12.085 21.552 2.092 2.558 -0.531 C10 RBU 17 RBU C11 C11 C 0 1 Y N N 11.846 14.920 22.875 -1.874 -2.460 0.171 C11 RBU 18 RBU C12 C12 C 0 1 Y N N 12.450 16.152 22.690 -3.077 -3.083 0.449 C12 RBU 19 RBU C13 C13 C 0 1 Y N N 13.369 16.612 23.618 -4.174 -2.313 0.810 C13 RBU 20 RBU C14 C14 C 0 1 Y N N 13.680 15.850 24.727 -4.022 -0.939 0.879 C14 RBU 21 RBU C15 C15 C 0 1 Y N N 13.060 14.619 24.890 -2.780 -0.379 0.590 C15 RBU 22 RBU C16 C16 C 0 1 Y N N 13.306 13.789 25.995 -2.601 1.092 0.659 C16 RBU 23 RBU C17 C17 C 0 1 Y N N 14.188 14.124 27.010 -3.431 1.851 1.482 C17 RBU 24 RBU C18 C18 C 0 1 Y N N 14.359 13.252 28.073 -3.252 3.222 1.536 C18 RBU 25 RBU C19 C19 C 0 1 Y N N 13.661 12.059 28.117 -2.248 3.790 0.765 C19 RBU 26 RBU C20 C20 C 0 1 Y N N 12.790 11.747 27.086 -1.461 2.977 -0.030 C20 RBU 27 RBU C21 C21 C 0 1 Y N N 9.885 10.194 26.129 0.780 -1.248 -2.766 C21 RBU 28 RBU C22 C22 C 0 1 Y N N 9.272 8.583 24.825 0.190 0.347 -4.143 C22 RBU 29 RBU C23 C23 C 0 1 Y N N 9.925 9.544 24.101 -0.165 0.688 -2.889 C23 RBU 30 RBU H1 H1 H 0 1 N N N 10.565 13.353 27.336 0.251 -3.104 0.602 H1 RBU 31 RBU H2 H2 H 0 1 N N N 8.523 14.357 28.291 2.015 -4.455 1.659 H2 RBU 32 RBU H3 H3 H 0 1 N N N 6.566 14.753 26.842 4.151 -3.373 2.320 H3 RBU 33 RBU H4 H4 H 0 1 N N N 6.629 14.124 24.456 4.439 -0.943 1.890 H4 RBU 34 RBU HN6 HN6 H 0 1 N N N 8.848 8.530 26.881 1.157 -1.390 -4.805 HN6 RBU 35 RBU H7 H7 H 0 1 N N N 6.797 13.634 22.580 4.014 1.021 2.373 H7 RBU 36 RBU H8 H8 H 0 1 N N N 7.168 12.918 20.245 4.254 3.449 1.906 H8 RBU 37 RBU H9 H9 H 0 1 N N N 9.337 11.938 19.584 2.988 4.428 0.005 H9 RBU 38 RBU H10 H10 H 0 1 N N N 11.123 11.648 21.266 1.540 2.978 -1.358 H10 RBU 39 RBU H11 H11 H 0 1 N N N 11.130 14.556 22.153 -1.018 -3.056 -0.111 H11 RBU 40 RBU H12 H12 H 0 1 N N N 12.205 16.752 21.826 -3.162 -4.157 0.386 H12 RBU 41 RBU H13 H13 H 0 1 N N N 13.845 17.571 23.474 -5.124 -2.776 1.032 H13 RBU 42 RBU H14 H14 H 0 1 N N N 14.394 16.206 25.455 -4.855 -0.309 1.157 H14 RBU 43 RBU H17 H17 H 0 1 N N N 14.736 15.054 26.973 -4.203 1.375 2.069 H17 RBU 44 RBU H18 H18 H 0 1 N N N 15.041 13.505 28.871 -3.880 3.837 2.165 H18 RBU 45 RBU H19 H19 H 0 1 N N N 13.793 11.379 28.945 -2.083 4.858 0.785 H19 RBU 46 RBU H20 H20 H 0 1 N N N 12.241 10.818 27.110 -0.679 3.416 -0.632 H20 RBU 47 RBU H21 H21 H 0 1 N N N 10.028 10.774 27.029 1.181 -2.170 -2.369 H21 RBU 48 RBU H22 H22 H 0 1 N N N 8.853 7.663 24.445 0.030 0.930 -5.038 H22 RBU 49 RBU H23 H23 H 0 1 N N N 10.111 9.505 23.038 -0.664 1.600 -2.597 H23 RBU 50 # 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 RBU C1 C2 DOUB Y N 1 RBU C1 N1 SING Y N 2 RBU C1 H1 SING N N 3 RBU C2 C3 SING Y N 4 RBU C2 H2 SING N N 5 RBU C3 C4 DOUB Y N 6 RBU C3 H3 SING N N 7 RBU C4 C5 SING Y N 8 RBU C4 H4 SING N N 9 RBU C5 N1 DOUB Y N 10 RBU C5 C6 SING N N 11 RBU RU N1 SING N N 12 RBU RU N3 SING N N 13 RBU RU N5 SING N N 14 RBU N2 C6 DOUB Y N 15 RBU N2 C10 SING Y N 16 RBU N3 C11 SING Y N 17 RBU N3 C15 DOUB Y N 18 RBU N4 C16 DOUB Y N 19 RBU N4 C20 SING Y N 20 RBU N5 C21 DOUB Y N 21 RBU N5 C23 SING Y N 22 RBU N6 C21 SING Y N 23 RBU N6 C22 SING Y N 24 RBU N6 HN6 SING N N 25 RBU C6 C7 SING Y N 26 RBU C7 C8 DOUB Y N 27 RBU C7 H7 SING N N 28 RBU C8 C9 SING Y N 29 RBU C8 H8 SING N N 30 RBU C9 C10 DOUB Y N 31 RBU C9 H9 SING N N 32 RBU C10 H10 SING N N 33 RBU C11 C12 DOUB Y N 34 RBU C11 H11 SING N N 35 RBU C12 C13 SING Y N 36 RBU C12 H12 SING N N 37 RBU C13 C14 DOUB Y N 38 RBU C13 H13 SING N N 39 RBU C14 C15 SING Y N 40 RBU C14 H14 SING N N 41 RBU C15 C16 SING N N 42 RBU C16 C17 SING Y N 43 RBU C17 C18 DOUB Y N 44 RBU C17 H17 SING N N 45 RBU C18 C19 SING Y N 46 RBU C18 H18 SING N N 47 RBU C19 C20 DOUB Y N 48 RBU C19 H19 SING N N 49 RBU C20 H20 SING N N 50 RBU C21 H21 SING N N 51 RBU C22 C23 DOUB Y N 52 RBU C22 H22 SING N N 53 RBU C23 H23 SING N N 54 # 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 RBU InChI InChI 1.06 "InChI=1S/2C10H8N2.C3H4N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h2*1-8H;1-3H,(H,4,5);" RBU InChIKey InChI 1.06 LVAGRRXZENULKW-UHFFFAOYSA-N RBU SMILES_CANONICAL CACTVS 3.385 "[Ru].[nH]1ccnc1.c2ccc(nc2)c3ccccn3.c4ccc(nc4)c5ccccn5" RBU SMILES CACTVS 3.385 "[Ru].[nH]1ccnc1.c2ccc(nc2)c3ccccn3.c4ccc(nc4)c5ccccn5" RBU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C2=[N](C=CC=C2)[Ru]([N]3=CNC=C3)[N]4=C(C=CC=C4)c5ccccn5" RBU SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C2=[N](C=CC=C2)[Ru]([N]3=CNC=C3)[N]4=C(C=CC=C4)c5ccccn5" # _pdbx_chem_comp_identifier.comp_id RBU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1~{H}-imidazol-3-yl-bis(2-pyridin-2-ylpyridin-1-yl)ruthenium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RBU "Create component" 1999-07-08 RCSB RBU "Modify descriptor" 2023-09-23 RCSB #