data_QHL # _chem_comp.id QHL _chem_comp.name "delta-[Ru(tap2-dppz-CN)]2+" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H21 N13 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Cyano-derivative of Ruthenium-dipyridophenazine" _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2016-11-24 _chem_comp.pdbx_modified_date 2026-09-16 _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 772.741 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QHL _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 5LS8 _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 QHL C1 C1 C 0 1 Y N N N N N 23.122 30.699 4.139 -1.245 0.054 -0.686 C1 QHL 1 QHL C10 C2 C 0 1 Y N N N N N 24.223 30.170 3.495 -1.140 -0.887 0.422 C10 QHL 2 QHL C11 C3 C 0 1 Y N N N N N 26.334 29.168 2.122 -0.891 -2.644 2.499 C11 QHL 3 QHL C12 C4 C 0 1 Y N N N N N 25.258 29.711 1.407 0.207 -2.054 1.859 C12 QHL 4 QHL C13 C5 C 0 1 Y N N N N N 26.133 29.136 7.682 -5.910 -1.216 0.575 C13 QHL 5 QHL C14 C6 C 0 1 Y N N N N N 27.160 28.606 8.450 -7.098 -1.749 1.144 C14 QHL 6 QHL C15 C7 C 0 1 Y N N N N N 25.025 29.681 8.318 -6.014 -0.296 -0.510 C15 QHL 7 QHL C16 C8 C 0 1 Y N N N N N 24.949 29.687 9.712 -7.281 0.060 -0.987 C16 QHL 8 QHL C17 C9 C 0 1 Y N N N N N 25.979 29.148 10.472 -8.419 -0.472 -0.416 C17 QHL 9 QHL C18 C10 C 0 1 Y N N N N N 27.092 28.621 9.835 -8.316 -1.380 0.655 C18 QHL 10 QHL C19 C11 C 0 1 Y N N N N N 22.014 28.774 -0.323 3.151 -2.123 -0.712 C19 QHL 11 QHL C2 C12 C 0 1 Y N N N N N 20.997 31.756 3.892 -0.178 1.393 -2.205 C2 QHL 12 QHL C20 C13 C 0 1 Y N N N N N 21.088 28.398 1.813 1.658 -1.982 -2.447 C20 QHL 13 QHL C21 C14 C 0 1 Y N N N N N 20.675 27.149 1.342 2.299 -3.050 -3.088 C21 QHL 14 QHL C22 C15 C 0 1 Y N N N N N 21.605 27.540 -0.774 3.803 -3.207 -1.361 C22 QHL 15 QHL C23 C16 C 0 1 Y N N N N N 21.897 27.183 -2.093 4.935 -3.819 -0.739 C23 QHL 16 QHL C24 C17 C 0 1 Y N N N N N 22.600 28.062 -2.927 5.396 -3.387 0.450 C24 QHL 17 QHL C25 C18 C 0 1 Y N N N N N 23.008 29.308 -2.446 4.771 -2.300 1.136 C25 QHL 18 QHL C26 C19 C 0 1 Y N N N N N 22.704 29.640 -1.148 3.642 -1.664 0.553 C26 QHL 19 QHL C27 C20 C 0 1 Y N N N N N 24.059 31.397 -2.669 4.629 -0.866 2.923 C27 QHL 20 QHL C28 C21 C 0 1 Y N N N N N 23.757 31.748 -1.351 3.517 -0.242 2.347 C28 QHL 21 QHL C29 C22 C 0 1 Y N N N N N 22.132 33.918 1.212 1.751 2.670 0.829 C29 QHL 22 QHL C3 C23 C 0 1 Y N N N N N 20.886 31.785 5.274 -1.390 1.820 -2.765 C3 QHL 23 QHL C30 C24 C 0 1 Y N N N N N 24.352 33.460 1.924 0.237 1.755 2.287 C30 QHL 24 QHL C31 C25 C 0 1 Y N N N N N 24.545 34.843 1.989 0.107 2.990 2.932 C31 QHL 25 QHL C32 C26 C 0 1 Y N N N N N 22.337 35.271 1.275 1.622 3.925 1.483 C32 QHL 26 QHL C33 C27 C 0 1 Y N N N N N 21.280 36.115 0.931 2.380 5.042 1.015 C33 QHL 27 QHL C34 C28 C 0 1 Y N N N N N 20.047 35.582 0.529 3.216 4.927 -0.035 C34 QHL 28 QHL C35 C29 C 0 1 Y N N N N N 19.864 34.199 0.481 3.376 3.684 -0.721 C35 QHL 29 QHL C36 C30 C 0 1 Y N N N N N 20.919 33.394 0.817 2.640 2.548 -0.288 C36 QHL 30 QHL C37 C31 C 0 1 Y N N N N N 18.603 32.262 0.060 4.330 2.409 -2.375 C37 QHL 31 QHL C38 C32 C 0 1 Y N N N N N 19.665 31.429 0.407 3.604 1.292 -1.946 C38 QHL 32 QHL C39 C33 C 0 1 N N N N N N 25.930 29.173 11.764 -9.719 -0.099 -0.914 C39 QHL 33 QHL C4 C34 C 0 1 Y N N N N N 21.899 31.269 6.083 -2.562 1.332 -2.251 C4 QHL 34 QHL C5 C35 C 0 1 Y N N N N N 23.037 30.718 5.506 -2.517 0.425 -1.185 C5 QHL 35 QHL C6 C36 C 0 1 Y N N N N N 24.088 30.185 6.249 -3.732 -0.134 -0.590 C6 QHL 36 QHL C7 C37 C 0 1 Y N N N N N 25.208 29.646 5.608 -3.629 -1.055 0.496 C7 QHL 37 QHL C8 C38 C 0 1 Y N N N N N 25.277 29.646 4.218 -2.310 -1.432 1.004 C8 QHL 38 QHL C9 C39 C 0 1 Y N N N N N 26.358 29.128 3.520 -2.153 -2.331 2.067 C9 QHL 39 QHL N1 N1 N 0 1 Y N N N N N 24.223 30.210 2.093 0.104 -1.196 0.855 N1 QHL 40 QHL N10 N2 N 0 1 Y N N N N N 23.556 35.708 1.675 0.775 4.055 2.553 N10 QHL 41 QHL N11 N3 N 0 1 Y N N N N N 18.712 33.606 0.101 4.230 3.580 -1.788 N11 QHL 42 QHL N12 N4 N 0 1 Y N N N N N 20.800 32.010 0.779 2.770 1.355 -0.919 N12 QHL 43 QHL N2 N5 N 0 1 Y N N N N N 22.090 31.208 3.353 -0.090 0.541 -1.195 N2 QHL 44 QHL N3 N6 N 0 1 Y N N N N N 24.012 30.197 7.590 -4.910 0.238 -1.084 N3 QHL 45 QHL N4 N7 N 0 1 Y N N N N N 26.221 29.125 6.329 -4.706 -1.587 1.067 N4 QHL 46 QHL N5 N8 N 0 1 Y N N N N N 21.750 29.201 0.980 2.075 -1.522 -1.276 N5 QHL 47 QHL N6 N9 N 0 1 Y N N N N N 20.927 26.742 0.082 3.344 -3.656 -2.572 N6 QHL 48 QHL N7 N10 N 0 1 Y N N N N N 23.690 30.210 -3.187 5.250 -1.870 2.346 N7 QHL 49 QHL N74 N11 N 0 1 N N N N N N 25.892 29.141 12.924 -10.750 0.197 -1.309 N74 QHL 50 QHL N8 N12 N 0 1 Y N N N N N 23.081 30.869 -0.614 3.028 -0.631 1.178 N8 QHL 51 QHL N9 N13 N 0 1 Y N N N N N 23.152 33.017 1.527 1.044 1.592 1.248 N9 QHL 52 QHL RU RU1 RU ? 0 N N N N N N 22.512 31.076 1.342 1.484 0.016 -0.021 RU QHL 53 QHL H1 H1 H 0 1 N N N N N N 27.174 28.766 1.575 -0.762 -3.246 3.211 H1 QHL 54 QHL H2 H2 H 0 1 N N N N N N 25.264 29.726 0.327 1.070 -2.275 2.164 H2 QHL 55 QHL H3 H3 H 0 1 N N N N N N 28.023 28.176 7.963 -7.042 -2.357 1.861 H3 QHL 56 QHL H4 H4 H 0 1 N N N N N N 24.086 30.113 10.202 -7.353 0.666 -1.701 H4 QHL 57 QHL H5 H5 H 0 1 N N N N N N 27.908 28.221 10.419 -9.095 -1.740 1.041 H5 QHL 58 QHL H6 H6 H 0 1 N N N N N N 20.218 32.167 3.266 0.622 1.734 -2.565 H6 QHL 59 QHL H7 H7 H 0 1 N N N N N N 20.876 28.705 2.827 0.905 -1.577 -2.862 H7 QHL 60 QHL H8 H8 H 0 1 N N N N N N 20.138 26.490 2.008 1.966 -3.348 -3.928 H8 QHL 61 QHL H9 H9 H 0 1 N N N N N N 21.579 26.223 -2.472 5.367 -4.538 -1.170 H9 QHL 62 QHL H10 H10 H 0 1 N N N N N N 22.827 27.776 -3.943 6.145 -3.808 0.838 H10 QHL 63 QHL H11 H11 H 0 1 N N N N N N 24.602 32.095 -3.288 4.947 -0.554 3.763 H11 QHL 64 QHL H12 H12 H 0 1 N N N N N N 24.062 32.701 -0.943 3.102 0.481 2.804 H12 QHL 65 QHL H13 H13 H 0 1 N N N N N N 20.005 32.212 5.730 -1.395 2.430 -3.481 H13 QHL 66 QHL H14 H14 H 0 1 N N N N N N 25.143 32.773 2.185 -0.269 1.013 2.599 H14 QHL 67 QHL H15 H15 H 0 1 N N N N N N 25.506 35.228 2.297 -0.485 3.061 3.673 H15 QHL 68 QHL H16 H16 H 0 1 N N N N N N 21.413 37.186 0.975 2.294 5.874 1.450 H16 QHL 69 QHL H17 H17 H 0 1 N N N N N N 19.237 36.243 0.256 3.705 5.680 -0.323 H17 QHL 70 QHL H18 H18 H 0 1 N N N N N N 17.668 31.820 -0.250 4.918 2.319 -3.117 H18 QHL 71 QHL H19 H19 H 0 1 N N N N N N 19.569 30.354 0.375 3.712 0.465 -2.404 H19 QHL 72 QHL H20 H20 H 0 1 N N N N N N 21.799 31.298 7.158 -3.385 1.607 -2.616 H20 QHL 73 QHL H21 H21 H 0 1 N N N N N N 27.201 28.703 4.045 -2.902 -2.720 2.485 H21 QHL 74 # 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 QHL N7 C27 DOUB Y N 1 N N QHL N7 C25 SING Y N 2 N N QHL C24 C25 DOUB Y N 3 N N QHL C24 C23 SING Y N 4 N N QHL C27 C28 SING Y N 5 N N QHL C25 C26 SING Y N 6 N N QHL C23 C22 DOUB Y N 7 N N QHL C28 N8 DOUB Y N 8 N N QHL C26 N8 SING Y N 9 N N QHL C26 C19 DOUB Y N 10 N N QHL C22 C19 SING Y N 11 N N QHL C22 N6 SING Y N 12 N N QHL N8 RU SING N N 13 Y N QHL C19 N5 SING Y N 14 N N QHL C37 N11 DOUB Y N 15 N N QHL C37 C38 SING Y N 16 N N QHL N6 C21 DOUB Y N 17 N N QHL N11 C35 SING Y N 18 N N QHL C38 N12 DOUB Y N 19 N N QHL C35 C34 DOUB Y N 20 N N QHL C35 C36 SING Y N 21 N N QHL C34 C33 SING Y N 22 N N QHL N12 C36 SING Y N 23 N N QHL N12 RU SING N N 24 Y N QHL C36 C29 DOUB Y N 25 N N QHL C33 C32 DOUB Y N 26 N N QHL N5 RU SING N N 27 Y N QHL N5 C20 DOUB Y N 28 N N QHL C29 C32 SING Y N 29 N N QHL C29 N9 SING Y N 30 N N QHL C32 N10 SING Y N 31 N N QHL RU N9 SING N N 32 Y N QHL RU N1 SING N N 33 Y N QHL RU N2 SING N N 34 Y N QHL C21 C20 SING Y N 35 N N QHL C12 N1 DOUB Y N 36 N N QHL C12 C11 SING Y N 37 N N QHL N9 C30 DOUB Y N 38 N N QHL N10 C31 DOUB Y N 39 N N QHL C30 C31 SING Y N 40 N N QHL N1 C10 SING Y N 41 N N QHL C11 C9 DOUB Y N 42 N N QHL N2 C2 DOUB Y N 43 N N QHL N2 C1 SING Y N 44 N N QHL C10 C1 DOUB Y N 45 N N QHL C10 C8 SING Y N 46 N N QHL C9 C8 SING Y N 47 N N QHL C2 C3 SING Y N 48 N N QHL C1 C5 SING Y N 49 N N QHL C8 C7 DOUB Y N 50 N N QHL C3 C4 DOUB Y N 51 N N QHL C5 C4 SING Y N 52 N N QHL C5 C6 DOUB Y N 53 N N QHL C7 C6 SING Y N 54 N N QHL C7 N4 SING Y N 55 N N QHL C6 N3 SING Y N 56 N N QHL N4 C13 DOUB Y N 57 N N QHL N3 C15 DOUB Y N 58 N N QHL C13 C15 SING Y N 59 N N QHL C13 C14 SING Y N 60 N N QHL C15 C16 SING Y N 61 N N QHL C14 C18 DOUB Y N 62 N N QHL C16 C17 DOUB Y N 63 N N QHL C18 C17 SING Y N 64 N N QHL C17 C39 SING N N 65 N N QHL C39 N74 TRIP N N 66 N N QHL C11 H1 SING N N 67 N N QHL C12 H2 SING N N 68 N N QHL C14 H3 SING N N 69 N N QHL C16 H4 SING N N 70 N N QHL C18 H5 SING N N 71 N N QHL C2 H6 SING N N 72 N N QHL C20 H7 SING N N 73 N N QHL C21 H8 SING N N 74 N N QHL C23 H9 SING N N 75 N N QHL C24 H10 SING N N 76 N N QHL C27 H11 SING N N 77 N N QHL C28 H12 SING N N 78 N N QHL C3 H13 SING N N 79 N N QHL C30 H14 SING N N 80 N N QHL C31 H15 SING N N 81 N N QHL C33 H16 SING N N 82 N N QHL C34 H17 SING N N 83 N N QHL C37 H18 SING N N 84 N N QHL C38 H19 SING N N 85 N N QHL C4 H20 SING N N 86 N N QHL C9 H21 SING N N 87 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 QHL InChI InChI 1.03 "InChI=1S/C19H9N5.2C10H6N4.Ru/c20-10-11-5-6-14-15(9-11)24-19-13-4-2-8-22-17(13)16-12(18(19)23-14)3-1-7-21-16;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" QHL InChIKey InChI 1.03 HNFPSJMHTKCUIN-UHFFFAOYSA-N QHL SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc2nc3c4ccc[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" QHL SMILES CACTVS 3.385 "N#Cc1ccc2nc3c4ccc[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" QHL 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)C#N" QHL SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c1[n+]7ccnc1cc2)nc1cc(ccc1n3)C#N" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QHL _pdbx_chem_comp_synonyms.name "Cyano-derivative of Ruthenium-dipyridophenazine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # 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 1 QHL RU 6 octahedron octahedral OCT FindGeo 1 QHL RU 6 octahedral octahedral OCT MetalCoord # _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 QHL _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 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QHL "Create component" 2016-11-24 EBI QHL "Initial release" 2018-01-17 RCSB QHL "Modify synonyms" 2021-03-01 PDBE QHL "Modify name" 2024-01-03 PDBE QHL "Other modification" 2026-07-17 RCSB QHL "Other modification" 2026-07-31 RCSB QHL "Other modification" 2026-09-16 RCSB #