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 6 _chem_comp.pdbx_initial_date 2016-11-24 _chem_comp.pdbx_modified_date 2024-01-03 _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 Corina _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 # 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 -1.209 -0.049 -0.781 C1 QHL 1 QHL C10 C2 C 0 1 Y N N N N N 24.223 30.170 3.495 -1.108 -0.956 0.341 C10 QHL 2 QHL C11 C3 C 0 1 Y N N N N N 26.334 29.168 2.122 -0.851 -2.801 2.345 C11 QHL 3 QHL C12 C4 C 0 1 Y N N N N N 25.258 29.711 1.407 0.235 -2.136 1.795 C12 QHL 4 QHL C13 C5 C 0 1 Y N N N N N 26.133 29.136 7.682 -5.879 -1.061 0.683 C13 QHL 5 QHL C14 C6 C 0 1 Y N N N N N 27.160 28.606 8.450 -7.055 -1.439 1.359 C14 QHL 6 QHL C15 C7 C 0 1 Y N N N N N 25.025 29.681 8.318 -5.975 -0.130 -0.443 C15 QHL 7 QHL C16 C8 C 0 1 Y N N N N N 24.949 29.687 9.712 -7.238 0.363 -0.813 C16 QHL 8 QHL C17 C9 C 0 1 Y N N N N N 25.979 29.148 10.472 -8.358 -0.029 -0.101 C17 QHL 9 QHL C18 C10 C 0 1 Y N N N N N 27.092 28.621 9.835 -8.253 -0.930 0.976 C18 QHL 10 QHL C19 C11 C 0 1 Y N N N N N 22.014 28.774 -0.323 3.177 -2.072 -0.698 C19 QHL 11 QHL C2 C12 C 0 1 Y N N N N N 20.997 31.756 3.892 -0.131 1.182 -2.405 C2 QHL 12 QHL C20 C13 C 0 1 Y N N N N N 21.088 28.398 1.813 1.760 -1.945 -2.471 C20 QHL 13 QHL C21 C14 C 0 1 Y N N N N N 20.675 27.149 1.342 2.444 -2.994 -3.089 C21 QHL 14 QHL C22 C15 C 0 1 Y N N N N N 21.605 27.540 -0.774 3.882 -3.134 -1.311 C22 QHL 15 QHL C23 C16 C 0 1 Y N N N N N 21.897 27.183 -2.093 4.990 -3.703 -0.641 C23 QHL 16 QHL C24 C17 C 0 1 Y N N N N N 22.600 28.062 -2.927 5.383 -3.263 0.578 C24 QHL 17 QHL C25 C18 C 0 1 Y N N N N N 23.008 29.308 -2.446 4.701 -2.210 1.237 C25 QHL 18 QHL C26 C19 C 0 1 Y N N N N N 22.704 29.640 -1.148 3.593 -1.605 0.597 C26 QHL 19 QHL C27 C20 C 0 1 Y N N N N N 24.059 31.397 -2.669 4.397 -0.788 3.009 C27 QHL 20 QHL C28 C21 C 0 1 Y N N N N N 23.757 31.748 -1.351 3.309 -0.197 2.365 C28 QHL 21 QHL C29 C22 C 0 1 Y N N N N N 22.132 33.918 1.212 1.580 2.569 0.812 C29 QHL 22 QHL C3 C23 C 0 1 Y N N N N N 20.886 31.785 5.274 -1.321 1.472 -3.055 C3 QHL 23 QHL C30 C24 C 0 1 Y N N N N N 24.352 33.460 1.924 0.101 1.543 2.202 C30 QHL 24 QHL C31 C25 C 0 1 Y N N N N N 24.545 34.843 1.989 -0.081 2.741 2.893 C31 QHL 25 QHL C32 C26 C 0 1 Y N N N N N 22.337 35.271 1.275 1.406 3.792 1.503 C32 QHL 26 QHL C33 C27 C 0 1 Y N N N N N 21.280 36.115 0.931 2.129 4.930 1.075 C33 QHL 27 QHL C34 C28 C 0 1 Y N N N N N 20.047 35.582 0.529 2.981 4.869 0.024 C34 QHL 28 QHL C35 C29 C 0 1 Y N N N N N 19.864 34.199 0.481 3.186 3.668 -0.692 C35 QHL 29 QHL C36 C30 C 0 1 Y N N N N N 20.919 33.394 0.817 2.481 2.504 -0.303 C36 QHL 30 QHL C37 C31 C 0 1 Y N N N N N 18.603 32.262 0.060 4.178 2.445 -2.359 C37 QHL 31 QHL C38 C32 C 0 1 Y N N N N N 19.665 31.429 0.407 3.473 1.307 -1.965 C38 QHL 32 QHL C39 C33 C 0 1 N N N N N N 25.930 29.173 11.764 -9.645 0.487 -0.467 C39 QHL 33 QHL C4 C34 C 0 1 Y N N N N N 21.899 31.269 6.083 -2.512 1.037 -2.510 C4 QHL 34 QHL C5 C35 C 0 1 Y N N N N N 23.037 30.718 5.506 -2.461 0.276 -1.340 C5 QHL 35 QHL C6 C36 C 0 1 Y N N N N N 24.088 30.185 6.249 -3.693 -0.172 -0.674 C6 QHL 36 QHL C7 C37 C 0 1 Y N N N N N 25.208 29.646 5.608 -3.595 -1.102 0.453 C7 QHL 37 QHL C8 C38 C 0 1 Y N N N N N 25.277 29.646 4.218 -2.264 -1.526 0.914 C8 QHL 38 QHL C9 C39 C 0 1 Y N N N N N 26.358 29.128 3.520 -2.125 -2.485 1.918 C9 QHL 39 QHL N1 N1 N 1 1 Y N N N N N 24.223 30.210 2.093 0.077 -1.232 0.841 N1 QHL 40 QHL N10 N2 N 0 1 Y N N N N N 23.556 35.708 1.675 0.565 3.833 2.538 N10 QHL 41 QHL N11 N3 N 0 1 Y N N N N N 18.712 33.606 0.101 4.025 3.590 -1.726 N11 QHL 42 QHL N12 N4 N 1 1 Y N N N N N 20.800 32.010 0.779 2.639 1.367 -0.944 N12 QHL 43 QHL N2 N5 N 1 1 Y N N N N N 22.090 31.208 3.353 -0.111 0.460 -1.295 N2 QHL 44 QHL N3 N6 N 0 1 Y N N N N N 24.012 30.197 7.590 -4.873 0.251 -1.090 N3 QHL 45 QHL N4 N7 N 0 1 Y N N N N N 26.221 29.125 6.329 -4.688 -1.523 1.065 N4 QHL 46 QHL N5 N8 N 1 1 Y N N N N N 21.750 29.201 0.980 2.145 -1.507 -1.288 N5 QHL 47 QHL N6 N9 N 0 1 Y N N N N N 20.927 26.742 0.082 3.480 -3.564 -2.507 N6 QHL 48 QHL N7 N10 N 0 1 Y N N N N N 23.690 30.210 -3.187 5.065 -1.769 2.440 N7 QHL 49 QHL N74 N11 N 0 1 N N N N N N 25.892 29.141 12.924 -10.665 0.896 -0.756 N74 QHL 50 QHL N8 N12 N 1 1 Y N N N N N 23.081 30.869 -0.614 2.938 -0.622 1.171 N8 QHL 51 QHL N9 N13 N 1 1 Y N N N N N 23.152 33.017 1.527 0.926 1.490 1.176 N9 QHL 52 QHL RU RU1 RU 0 0 N N N N N N 22.512 31.076 1.342 1.445 -0.034 -0.077 RU QHL 53 QHL H1 H1 H 0 1 N N N N N N 27.174 28.766 1.575 -0.699 -3.552 3.104 H1 QHL 54 QHL H2 H2 H 0 1 N N N N N N 25.264 29.726 0.327 1.232 -2.363 2.151 H2 QHL 55 QHL H3 H3 H 0 1 N N N N N N 28.023 28.176 7.963 -7.004 -2.134 2.184 H3 QHL 56 QHL H4 H4 H 0 1 N N N N N N 24.086 30.113 10.202 -7.333 1.047 -1.642 H4 QHL 57 QHL H5 H5 H 0 1 N N N N N N 27.908 28.221 10.419 -9.148 -1.216 1.515 H5 QHL 58 QHL H6 H6 H 0 1 N N N N N N 20.218 32.167 3.266 0.802 1.543 -2.819 H6 QHL 59 QHL H7 H7 H 0 1 N N N N N N 20.876 28.705 2.827 0.913 -1.491 -2.964 H7 QHL 60 QHL H8 H8 H 0 1 N N N N N N 20.138 26.490 2.008 2.118 -3.344 -4.060 H8 QHL 61 QHL H9 H9 H 0 1 N N N N N N 21.579 26.223 -2.472 5.537 -4.510 -1.113 H9 QHL 62 QHL H10 H10 H 0 1 N N N N N N 22.827 27.776 -3.943 6.237 -3.724 1.058 H10 QHL 63 QHL H11 H11 H 0 1 N N N N N N 24.602 32.095 -3.288 4.695 -0.435 3.987 H11 QHL 64 QHL H12 H12 H 0 1 N N N N N N 24.062 32.701 -0.943 2.771 0.608 2.844 H12 QHL 65 QHL H13 H13 H 0 1 N N N N N N 20.005 32.212 5.730 -1.313 2.028 -3.979 H13 QHL 66 QHL H14 H14 H 0 1 N N N N N N 25.143 32.773 2.185 -0.439 0.659 2.508 H14 QHL 67 QHL H15 H15 H 0 1 N N N N N N 25.506 35.228 2.297 -0.764 2.776 3.732 H15 QHL 68 QHL H16 H16 H 0 1 N N N N N N 21.413 37.186 0.975 1.998 5.871 1.596 H16 QHL 69 QHL H17 H17 H 0 1 N N N N N N 19.237 36.243 0.256 3.516 5.762 -0.274 H17 QHL 70 QHL H18 H18 H 0 1 N N N N N N 17.668 31.820 -0.250 4.859 2.386 -3.198 H18 QHL 71 QHL H19 H19 H 0 1 N N N N N N 19.569 30.354 0.375 3.611 0.377 -2.496 H19 QHL 72 QHL H20 H20 H 0 1 N N N N N N 21.799 31.298 7.158 -3.453 1.264 -2.980 H20 QHL 73 QHL H21 H21 H 0 1 N N N N N N 27.201 28.703 4.045 -2.987 -2.970 2.344 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 QHL N7 C27 DOUB Y N 1 QHL N7 C25 SING Y N 2 QHL C24 C25 DOUB Y N 3 QHL C24 C23 SING Y N 4 QHL C27 C28 SING Y N 5 QHL C25 C26 SING Y N 6 QHL C23 C22 DOUB Y N 7 QHL C28 N8 DOUB Y N 8 QHL C26 N8 SING Y N 9 QHL C26 C19 DOUB Y N 10 QHL C22 C19 SING Y N 11 QHL C22 N6 SING Y N 12 QHL N8 RU SING N N 13 QHL C19 N5 SING Y N 14 QHL C37 N11 DOUB Y N 15 QHL C37 C38 SING Y N 16 QHL N6 C21 DOUB Y N 17 QHL N11 C35 SING Y N 18 QHL C38 N12 DOUB Y N 19 QHL C35 C34 DOUB Y N 20 QHL C35 C36 SING Y N 21 QHL C34 C33 SING Y N 22 QHL N12 C36 SING Y N 23 QHL N12 RU SING N N 24 QHL C36 C29 DOUB Y N 25 QHL C33 C32 DOUB Y N 26 QHL N5 RU SING N N 27 QHL N5 C20 DOUB Y N 28 QHL C29 C32 SING Y N 29 QHL C29 N9 SING Y N 30 QHL C32 N10 SING Y N 31 QHL RU N9 SING N N 32 QHL RU N1 SING N N 33 QHL RU N2 SING N N 34 QHL C21 C20 SING Y N 35 QHL C12 N1 DOUB Y N 36 QHL C12 C11 SING Y N 37 QHL N9 C30 DOUB Y N 38 QHL N10 C31 DOUB Y N 39 QHL C30 C31 SING Y N 40 QHL N1 C10 SING Y N 41 QHL C11 C9 DOUB Y N 42 QHL N2 C2 DOUB Y N 43 QHL N2 C1 SING Y N 44 QHL C10 C1 DOUB Y N 45 QHL C10 C8 SING Y N 46 QHL C9 C8 SING Y N 47 QHL C2 C3 SING Y N 48 QHL C1 C5 SING Y N 49 QHL C8 C7 DOUB Y N 50 QHL C3 C4 DOUB Y N 51 QHL C5 C4 SING Y N 52 QHL C5 C6 DOUB Y N 53 QHL C7 C6 SING Y N 54 QHL C7 N4 SING Y N 55 QHL C6 N3 SING Y N 56 QHL N4 C13 DOUB Y N 57 QHL N3 C15 DOUB Y N 58 QHL C13 C15 SING Y N 59 QHL C13 C14 SING Y N 60 QHL C15 C16 SING Y N 61 QHL C14 C18 DOUB Y N 62 QHL C16 C17 DOUB Y N 63 QHL C18 C17 SING Y N 64 QHL C17 C39 SING N N 65 QHL C39 N74 TRIP N N 66 QHL C11 H1 SING N N 67 QHL C12 H2 SING N N 68 QHL C14 H3 SING N N 69 QHL C16 H4 SING N N 70 QHL C18 H5 SING N N 71 QHL C2 H6 SING N N 72 QHL C20 H7 SING N N 73 QHL C21 H8 SING N N 74 QHL C23 H9 SING N N 75 QHL C24 H10 SING N N 76 QHL C27 H11 SING N N 77 QHL C28 H12 SING N N 78 QHL C3 H13 SING N N 79 QHL C30 H14 SING N N 80 QHL C31 H15 SING N N 81 QHL C33 H16 SING N N 82 QHL C34 H17 SING N N 83 QHL C37 H18 SING N N 84 QHL C38 H19 SING N N 85 QHL C4 H20 SING N N 86 QHL C9 H21 SING N N 87 # 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" # 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 # _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 ? #