data_RKL # _chem_comp.id RKL _chem_comp.name "Ru(tap)2(dppz) complex" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H22 N12 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2011-02-09 _chem_comp.pdbx_modified_date 2026-07-31 _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 747.732 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RKL _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 3QF8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _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 RKL RU RU RU ? 0 N N N N N N 21.532 -6.275 -2.167 21.520 -6.317 -2.213 RU RKL 1 RKL C1 C1 C 0 1 Y N N N N N 19.500 -5.045 -3.769 19.568 -5.055 -3.814 C1 RKL 2 RKL N1 N1 N 0 1 Y N N N N N 19.625 -7.111 -2.441 19.631 -7.030 -2.449 N1 RKL 3 RKL C2 C2 C 0 1 Y N N N N N 21.440 -3.610 -3.770 21.455 -3.763 -3.922 C2 RKL 4 RKL N2 N2 N 0 1 Y N N N N N 20.913 -4.797 -3.403 20.850 -4.839 -3.440 N2 RKL 5 RKL C3 C3 C 0 1 Y N N N N N 20.766 -2.737 -4.621 20.846 -2.847 -4.791 C3 RKL 6 RKL N3 N3 N 0 1 Y N N N N N 16.785 -3.627 -5.822 16.857 -3.638 -5.879 N3 RKL 7 RKL C4 C4 C 0 1 Y N N N N N 19.473 -2.965 -5.019 19.548 -3.063 -5.173 C4 RKL 8 RKL N4 N4 N 0 1 Y N N N N N 15.553 -6.018 -4.925 15.578 -5.935 -4.840 N4 RKL 9 RKL C5 C5 C 0 1 Y N N N N N 18.808 -4.166 -4.611 18.869 -4.187 -4.687 C5 RKL 10 RKL N5 N5 N 0 1 Y N N N N N 20.983 -5.280 -0.470 20.939 -5.299 -0.514 N5 RKL 11 RKL C6 C6 C 0 1 Y N N N N N 17.446 -4.512 -5.047 17.483 -4.475 -5.056 C6 RKL 12 RKL N6 N6 N 0 1 Y N N N N N 20.440 -4.282 2.148 20.372 -4.407 2.079 N6 RKL 13 RKL C7 C7 C 0 1 Y N N N N N 16.811 -5.711 -4.543 16.837 -5.636 -4.531 C7 RKL 14 RKL N7 N7 N 0 1 Y N N N N N 22.594 -9.488 1.241 22.648 -9.431 1.309 N7 RKL 15 RKL C8 C8 C 0 1 Y N N N N N 17.546 -6.641 -3.701 17.567 -6.527 -3.630 C8 RKL 16 RKL N8 N8 N 0 1 Y N N N N N 22.030 -7.754 -0.950 22.075 -7.806 -0.898 N8 RKL 17 RKL C9 C9 C 0 1 Y N N N N N 16.966 -7.851 -3.267 16.981 -7.677 -3.088 C9 RKL 18 RKL N9 N9 N 0 1 Y N N N N N 22.089 -7.265 -3.684 22.216 -7.371 -3.841 N9 RKL 19 RKL C10 C10 C 0 1 Y N N N N N 18.903 -6.312 -3.363 18.909 -6.241 -3.278 C10 RKL 20 RKL N10 N10 N 0 1 Y N N N N N 23.625 -8.622 -5.929 23.705 -8.595 -5.872 N10 RKL 21 RKL C11 C11 C 0 1 Y N N N N N 17.718 -8.686 -2.468 17.715 -8.473 -2.250 C11 RKL 22 RKL N11 N11 N 0 1 Y N N N N N 26.201 -5.108 -2.479 26.166 -4.989 -2.415 N11 RKL 23 RKL C12 C12 C 0 1 Y N N N N N 19.024 -8.293 -2.096 19.037 -8.108 -1.959 C12 RKL 24 RKL N12 N12 N 0 1 Y N N N N N 23.490 -5.527 -1.949 23.444 -5.572 -2.116 N12 RKL 25 RKL C13 C13 C 0 1 Y N N N N N 14.944 -5.158 -5.748 14.931 -5.092 -5.676 C13 RKL 26 RKL C14 C14 C 0 1 Y N N N N N 13.587 -5.505 -6.119 13.584 -5.358 -6.044 C14 RKL 27 RKL C15 C15 C 0 1 Y N N N N N 15.547 -3.913 -6.148 15.577 -3.932 -6.200 C15 RKL 28 RKL C16 C16 C 0 1 Y N N N N N 14.938 -2.971 -6.972 14.853 -3.076 -7.075 C16 RKL 29 RKL C17 C17 C 0 1 Y N N N N N 13.656 -3.334 -7.348 13.565 -3.367 -7.403 C17 RKL 30 RKL C18 C18 C 0 1 Y N N N N N 12.981 -4.568 -6.898 12.927 -4.513 -6.885 C18 RKL 31 RKL C19 C19 C 0 1 Y N N N N N 21.233 -6.042 0.608 21.215 -6.084 0.556 C19 RKL 32 RKL C20 C20 C 0 1 Y N N N N N 20.530 -4.024 -0.218 20.398 -4.112 -0.281 C20 RKL 33 RKL C21 C21 C 0 1 Y N N N N N 20.225 -3.479 1.020 20.117 -3.674 1.019 C21 RKL 34 RKL C22 C22 C 0 1 Y N N N N N 20.949 -5.569 1.910 20.932 -5.642 1.876 C22 RKL 35 RKL C23 C23 C 0 1 Y N N N N N 21.240 -6.451 2.978 21.236 -6.494 2.982 C23 RKL 36 RKL C24 C24 C 0 1 Y N N N N N 21.753 -7.758 2.806 21.786 -7.709 2.796 C24 RKL 37 RKL C25 C25 C 0 1 Y N N N N N 22.064 -8.214 1.465 22.088 -8.193 1.485 C25 RKL 38 RKL C26 C26 C 0 1 Y N N N N N 21.770 -7.363 0.373 21.801 -7.376 0.358 C26 RKL 39 RKL C27 C27 C 0 1 Y N N N N N 22.828 -9.906 -0.015 22.899 -9.814 0.078 C27 RKL 40 RKL C28 C28 C 0 1 Y N N N N N 22.529 -8.999 -1.084 22.616 -9.008 -1.031 C28 RKL 41 RKL C29 C29 C 0 1 Y N N N N N 23.561 -7.104 -3.928 23.534 -7.090 -3.988 C29 RKL 42 RKL C30 C30 C 0 1 Y N N N N N 21.596 -8.157 -4.555 21.675 -8.235 -4.688 C30 RKL 43 RKL C31 C31 C 0 1 Y N N N N N 22.246 -8.701 -5.684 22.427 -8.843 -5.700 C31 RKL 44 RKL C32 C32 C 0 1 Y N N N N N 24.345 -7.780 -5.061 24.300 -7.705 -5.015 C32 RKL 45 RKL C33 C33 C 0 1 Y N N N N N 25.803 -7.592 -5.166 25.687 -7.387 -5.142 C33 RKL 46 RKL C34 C34 C 0 1 Y N N N N N 26.392 -6.589 -4.319 26.282 -6.515 -4.305 C34 RKL 47 RKL C35 C35 C 0 1 Y N N N N N 25.624 -5.972 -3.261 25.549 -5.874 -3.259 C35 RKL 48 RKL C36 C36 C 0 1 Y N N N N N 24.229 -6.136 -3.030 24.167 -6.163 -3.099 C36 RKL 49 RKL C37 C37 C 0 1 Y N N N N N 25.511 -4.464 -1.470 25.435 -4.435 -1.474 C37 RKL 50 RKL C38 C38 C 0 1 Y N N N N N 24.139 -4.615 -1.178 24.073 -4.721 -1.318 C38 RKL 51 RKL H2 H2 H 0 1 N N N N N N 22.412 -3.329 -3.393 22.346 -3.606 -3.666 H2 RKL 52 RKL H3 H3 H 0 1 N N N N N N 21.276 -1.855 -4.978 21.322 -2.099 -5.105 H3 RKL 53 RKL H4 H4 H 0 1 N N N N N N 18.960 -2.243 -5.636 19.123 -2.458 -5.756 H4 RKL 54 RKL H9 H9 H 0 1 N N N N N N 15.959 -8.117 -3.553 16.091 -7.907 -3.294 H9 RKL 55 RKL H11 H11 H 0 1 N N N N N N 17.314 -9.629 -2.130 17.342 -9.250 -1.874 H11 RKL 56 RKL H12 H12 H 0 1 N N N N N N 19.595 -8.981 -1.490 19.533 -8.661 -1.383 H12 RKL 57 RKL H14 H14 H 0 1 N N N N N N 13.103 -6.419 -5.807 13.148 -6.123 -5.703 H14 RKL 58 RKL H16 H16 H 0 1 N N N N N N 15.415 -2.054 -7.285 15.271 -2.306 -7.427 H16 RKL 59 RKL H17 H17 H 0 1 N N N N N N 13.116 -2.674 -8.011 13.092 -2.792 -7.985 H17 RKL 60 RKL H18 H18 H 0 1 N N N N N N 11.958 -4.735 -7.201 12.032 -4.698 -7.124 H18 RKL 61 RKL H20 H20 H 0 1 N N N N N N 20.393 -3.381 -1.075 20.195 -3.544 -1.016 H20 RKL 62 RKL H21 H21 H 0 1 N N N N N N 19.837 -2.475 1.111 19.729 -2.815 1.140 H21 RKL 63 RKL H23 H23 H 0 1 N N N N N N 21.059 -6.105 3.985 21.047 -6.200 3.858 H23 RKL 64 RKL H24 H24 H 0 1 N N N N N N 21.910 -8.404 3.657 21.977 -8.251 3.544 H24 RKL 65 RKL H27 H27 H 0 1 N N N N N N 23.227 -10.890 -0.212 23.288 -10.671 -0.064 H27 RKL 66 RKL H28 H28 H 0 1 N N N N N N 22.721 -9.345 -2.089 22.817 -9.331 -1.902 H28 RKL 67 RKL H30 H30 H 0 1 N N N N N N 20.588 -8.498 -4.372 20.752 -8.448 -4.604 H30 RKL 68 RKL H31 H31 H 0 1 N N N N N N 21.637 -9.216 -6.412 21.998 -9.457 -6.285 H31 RKL 69 RKL H33 H33 H 0 1 N N N N N N 26.401 -8.179 -5.847 26.194 -7.796 -5.823 H33 RKL 70 RKL H34 H34 H 0 1 N N N N N N 27.419 -6.294 -4.475 27.199 -6.323 -4.412 H34 RKL 71 RKL H37 H37 H 0 1 N N N N N N 26.073 -3.783 -0.848 25.846 -3.818 -0.879 H37 RKL 72 RKL H38 H38 H 0 1 N N N N N N 23.643 -4.050 -0.402 23.587 -4.294 -0.621 H38 RKL 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 RKL RU N1 SING N N 1 Y N RKL RU N2 SING N N 2 Y N RKL RU N5 SING N N 3 Y N RKL RU N8 SING N N 4 Y N RKL RU N9 SING N N 5 Y N RKL RU N12 SING N N 6 Y N RKL C1 N2 DOUB Y N 7 N N RKL C1 C5 SING Y N 8 N N RKL C1 C10 SING Y N 9 N N RKL N1 C10 DOUB Y N 10 N N RKL N1 C12 SING Y N 11 N N RKL C2 N2 SING Y N 12 N N RKL C2 C3 DOUB Y N 13 N N RKL C2 H2 SING N N 14 N N RKL C3 C4 SING Y N 15 N N RKL C3 H3 SING N N 16 N N RKL N3 C6 DOUB Y N 17 N N RKL N3 C15 SING Y N 18 N N RKL C4 C5 DOUB Y N 19 N N RKL C4 H4 SING N N 20 N N RKL N4 C7 DOUB Y N 21 N N RKL N4 C13 SING Y N 22 N N RKL C5 C6 SING Y N 23 N N RKL N5 C19 DOUB Y N 24 N N RKL N5 C20 SING Y N 25 N N RKL C6 C7 SING Y N 26 N N RKL N6 C21 SING Y N 27 N N RKL N6 C22 DOUB Y N 28 N N RKL C7 C8 SING Y N 29 N N RKL N7 C25 DOUB Y N 30 N N RKL N7 C27 SING Y N 31 N N RKL C8 C9 DOUB Y N 32 N N RKL C8 C10 SING Y N 33 N N RKL N8 C26 DOUB Y N 34 N N RKL N8 C28 SING Y N 35 N N RKL C9 C11 SING Y N 36 N N RKL C9 H9 SING N N 37 N N RKL N9 C29 DOUB Y N 38 N N RKL N9 C30 SING Y N 39 N N RKL N10 C31 SING Y N 40 N N RKL N10 C32 DOUB Y N 41 N N RKL C11 C12 DOUB Y N 42 N N RKL C11 H11 SING N N 43 N N RKL N11 C35 DOUB Y N 44 N N RKL N11 C37 SING Y N 45 N N RKL C12 H12 SING N N 46 N N RKL N12 C36 DOUB Y N 47 N N RKL N12 C38 SING Y N 48 N N RKL C13 C14 SING Y N 49 N N RKL C13 C15 DOUB Y N 50 N N RKL C14 C18 DOUB Y N 51 N N RKL C14 H14 SING N N 52 N N RKL C15 C16 SING Y N 53 N N RKL C16 C17 DOUB Y N 54 N N RKL C16 H16 SING N N 55 N N RKL C17 C18 SING Y N 56 N N RKL C17 H17 SING N N 57 N N RKL C18 H18 SING N N 58 N N RKL C19 C22 SING Y N 59 N N RKL C19 C26 SING Y N 60 N N RKL C20 C21 DOUB Y N 61 N N RKL C20 H20 SING N N 62 N N RKL C21 H21 SING N N 63 N N RKL C22 C23 SING Y N 64 N N RKL C23 C24 DOUB Y N 65 N N RKL C23 H23 SING N N 66 N N RKL C24 C25 SING Y N 67 N N RKL C24 H24 SING N N 68 N N RKL C25 C26 SING Y N 69 N N RKL C27 C28 DOUB Y N 70 N N RKL C27 H27 SING N N 71 N N RKL C28 H28 SING N N 72 N N RKL C29 C32 SING Y N 73 N N RKL C29 C36 SING Y N 74 N N RKL C30 C31 DOUB Y N 75 N N RKL C30 H30 SING N N 76 N N RKL C31 H31 SING N N 77 N N RKL C32 C33 SING Y N 78 N N RKL C33 C34 DOUB Y N 79 N N RKL C33 H33 SING N N 80 N N RKL C34 C35 SING Y N 81 N N RKL C34 H34 SING N N 82 N N RKL C35 C36 SING Y N 83 N N RKL C37 C38 DOUB Y N 84 N N RKL C37 H37 SING N N 85 N N RKL C38 H38 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 RKL SMILES ACDLabs 12.01 "n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru+2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%10c89)n%13c%14c%11c(nccn%11%12)ccc%14ncc%13" RKL InChI InChI 1.02 "InChI=1S/C18H10N4.2C10H6N4.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-10H;2*1-6H;/q;;;+2" RKL InChIKey InChI 1.02 PIKVAZQLFXBUSD-UHFFFAOYSA-N RKL SMILES_CANONICAL CACTVS 3.370 "[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8ccccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13" RKL SMILES CACTVS 3.370 "[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8ccccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13" RKL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru+2]578([N]9=C1C(=NC=C9)C=CC2=NC=C[N]7=C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8=C12)C=CC=C36" RKL SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru+2]578([N]9=C1C(=NC=C9)C=CC2=NC=C[N]7=C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8=C12)C=CC=C36" # _pdbx_chem_comp_identifier.comp_id RKL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)" # 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 RKL RU 6 octahedron octahedral OCT FindGeo 4QIO 1 RKL RU 6 octahedral octahedral OCT MetalCoord 4QIO # _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 RKL _pdbx_chem_comp_atom_coordination_sphere.atom_id RU _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 4QIO # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RKL "Create component" 2011-02-09 PDBJ RKL "Other modification" 2026-07-17 RCSB RKL "Other modification" 2026-07-31 RCSB #