data_9ZQ # _chem_comp.id 9ZQ _chem_comp.name "Ru(phen)2(dppz-11,12-Me2)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H30 N8 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2016-07-05 _chem_comp.pdbx_modified_date 2026-07-31 _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 771.833 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9ZQ _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 5LFX _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 9ZQ C37 C1 C 0 1 Y N N N N N 28.475 -8.252 -5.313 -3.624 -3.814 -4.167 C37 9ZQ 1 9ZQ C38 C2 C 0 1 Y N N N N N 29.886 -8.041 -5.262 -3.218 -3.411 -2.889 C38 9ZQ 2 9ZQ C41 C3 C 0 1 Y N N N N N 27.583 -7.165 -5.204 -3.046 -3.237 -5.245 C41 9ZQ 3 9ZQ C35 C4 C 0 1 Y N N N N N 28.140 -5.889 -5.024 -2.061 -2.258 -5.072 C35 9ZQ 4 9ZQ C36 C5 C 0 1 Y N N N N N 29.566 -5.791 -4.945 -1.708 -1.895 -3.750 C36 9ZQ 5 9ZQ C29 C6 C 0 1 Y N N N N N 30.147 -4.514 -4.778 -0.674 -0.876 -3.573 C29 9ZQ 6 9ZQ N12 N1 N 0 1 Y N N N N N 30.445 -6.839 -5.004 -2.298 -2.483 -2.655 N12 9ZQ 7 9ZQ C34 C7 C 0 1 Y N N N N N 27.277 -4.764 -4.899 -1.423 -1.632 -6.186 C34 9ZQ 8 9ZQ C33 C8 C 0 1 Y N N N N N 27.844 -3.502 -4.694 -0.485 -0.700 -6.018 C33 9ZQ 9 9ZQ C32 C9 C 0 1 Y N N N N N 29.266 -3.391 -4.624 -0.075 -0.294 -4.716 C32 9ZQ 10 9ZQ C40 C10 C 0 1 Y N N N N N 29.855 -2.161 -4.431 0.918 0.678 -4.524 C40 9ZQ 11 9ZQ C31 C11 C 0 1 Y N N N N N 31.248 -2.110 -4.373 1.295 1.022 -3.273 C31 9ZQ 12 9ZQ C30 C12 C 0 1 Y N N N N N 32.063 -3.277 -4.513 0.664 0.393 -2.195 C30 9ZQ 13 9ZQ N9 N2 N 0 1 Y N N N N N 31.518 -4.466 -4.761 -0.318 -0.490 -2.317 N9 9ZQ 14 9ZQ RU RU1 RU ? 0 N N N N N N 32.294 -6.247 -4.953 -1.695 -1.284 -1.062 RU 9ZQ 15 9ZQ N1 N3 N 0 1 Y N N N N N 34.131 -5.587 -4.952 -2.483 1.132 -1.053 N1 9ZQ 16 9ZQ C12 C13 C 0 1 Y N N N N N 34.987 -5.307 -3.952 -2.677 1.728 -2.219 C12 9ZQ 17 9ZQ C11 C14 C 0 1 Y N N N N N 36.335 -4.889 -4.196 -1.910 2.810 -2.675 C11 9ZQ 18 9ZQ C9 C15 C 0 1 Y N N N N N 36.794 -4.638 -5.489 -0.945 3.326 -1.849 C9 9ZQ 19 9ZQ N8 N4 N 0 1 Y N N N N N 32.213 -6.593 -3.117 -0.025 -2.500 -0.430 N8 9ZQ 20 9ZQ C28 C16 C 0 1 Y N N N N N 31.823 -5.890 -1.968 1.291 -2.517 -0.615 C28 9ZQ 21 9ZQ C27 C17 C 0 1 Y N N N N N 31.780 -6.469 -0.684 2.182 -3.314 0.113 C27 9ZQ 22 9ZQ C42 C18 C 0 1 Y N N N N N 32.089 -7.869 -0.438 1.686 -4.138 1.062 C42 9ZQ 23 9ZQ C26 C19 C 0 1 Y N N N N N 32.516 -7.971 -2.828 -0.529 -3.333 0.534 C26 9ZQ 24 9ZQ C25 C20 C 0 1 Y N N N N N 32.477 -8.619 -1.546 0.308 -4.175 1.306 C25 9ZQ 25 9ZQ C24 C21 C 0 1 Y N N N N N 32.800 -10.023 -1.372 -0.256 -5.030 2.300 C24 9ZQ 26 9ZQ C23 C22 C 0 1 Y N N N N N 33.190 -10.746 -2.475 -1.572 -5.061 2.523 C23 9ZQ 27 9ZQ C22 C23 C 0 1 Y N N N N N 33.258 -10.132 -3.736 -2.468 -4.234 1.782 C22 9ZQ 28 9ZQ C43 C24 C 0 1 Y N N N N N 33.671 -10.828 -4.835 -3.853 -4.249 2.007 C43 9ZQ 29 9ZQ C21 C25 C 0 1 Y N N N N N 33.717 -10.156 -6.063 -4.670 -3.447 1.281 C21 9ZQ 30 9ZQ C20 C26 C 0 1 Y N N N N N 33.343 -8.785 -6.162 -4.100 -2.612 0.311 C20 9ZQ 31 9ZQ C19 C27 C 0 1 Y N N N N N 32.926 -8.731 -3.927 -1.968 -3.369 0.780 C19 9ZQ 32 9ZQ N5 N5 N 0 1 Y N N N N N 33.007 -8.053 -5.102 -2.797 -2.549 0.066 N5 9ZQ 33 9ZQ N2 N6 N 0 1 Y N N N N N 32.407 -5.944 -6.772 -2.349 0.004 1.145 N2 9ZQ 34 9ZQ C1 C28 C 0 1 Y N N N N N 33.675 -5.512 -7.224 -1.489 1.034 0.986 C1 9ZQ 35 9ZQ C10 C29 C 0 1 Y N N N N N 34.600 -5.295 -6.208 -1.582 1.675 -0.236 C10 9ZQ 36 9ZQ C8 C30 C 0 1 Y N N N N N 35.922 -4.854 -6.557 -0.768 2.758 -0.580 C8 9ZQ 37 9ZQ C2 C31 C 0 1 Y N N N N N 31.486 -6.140 -7.800 -2.329 -0.566 2.344 C2 9ZQ 38 9ZQ C3 C32 C 0 1 Y N N N N N 31.795 -5.939 -9.163 -1.410 -0.255 3.358 C3 9ZQ 39 9ZQ C4 C33 C 0 1 Y N N N N N 33.075 -5.520 -9.569 -0.512 0.759 3.154 C4 9ZQ 40 9ZQ C5 C34 C 0 1 Y N N N N N 34.047 -5.295 -8.582 -0.548 1.452 1.941 C5 9ZQ 41 9ZQ C6 C35 C 0 1 Y N N N N N 35.369 -4.869 -8.932 0.357 2.559 1.628 C6 9ZQ 42 9ZQ C7 C36 C 0 1 Y N N N N N 36.334 -4.661 -7.907 0.241 3.218 0.366 C7 9ZQ 43 9ZQ N4 N7 N 0 1 Y N N N N N 37.622 -4.277 -8.261 1.032 4.225 0.017 N4 9ZQ 44 9ZQ N3 N8 N 0 1 Y N N N N N 35.735 -4.702 -10.229 1.257 2.935 2.531 N3 9ZQ 45 9ZQ C15 C37 C 0 1 Y N N N N N 37.024 -4.330 -10.593 2.096 3.935 2.172 C15 9ZQ 46 9ZQ C13 C38 C 0 1 Y N N N N N 37.977 -4.093 -9.589 1.982 4.585 0.908 C13 9ZQ 47 9ZQ C16 C39 C 0 1 Y N N N N N 37.387 -4.177 -11.946 3.104 4.365 3.064 C16 9ZQ 48 9ZQ C17 C40 C 0 1 Y N N N N N 38.688 -3.766 -12.319 3.994 5.363 2.736 C17 9ZQ 49 9ZQ C18 C41 C 0 1 Y N N N N N 39.643 -3.543 -11.324 3.874 6.022 1.459 C18 9ZQ 50 9ZQ C14 C42 C 0 1 Y N N N N N 39.282 -3.728 -9.966 2.878 5.631 0.594 C14 9ZQ 51 9ZQ C39 C43 C 0 1 N N N N N N 41.066 -3.100 -11.664 4.808 7.136 1.044 C39 9ZQ 52 9ZQ C44 C44 C 0 1 N N N N N N 39.030 -3.572 -13.791 5.055 5.756 3.740 C44 9ZQ 53 9ZQ H1 H1 H 0 1 N N N N N N 28.087 -9.252 -5.436 -4.285 -4.474 -4.272 H1 9ZQ 54 9ZQ H2 H2 H 0 1 N N N N N N 30.538 -8.884 -5.438 -3.628 -3.820 -2.155 H2 9ZQ 55 9ZQ H3 H3 H 0 1 N N N N N N 26.514 -7.309 -5.257 -3.300 -3.497 -6.113 H3 9ZQ 56 9ZQ H4 H4 H 0 1 N N N N N N 26.205 -4.883 -4.961 -1.669 -1.889 -7.058 H4 9ZQ 57 9ZQ H5 H5 H 0 1 N N N N N N 27.218 -2.628 -4.591 -0.075 -0.309 -6.771 H5 9ZQ 58 9ZQ H6 H6 H 0 1 N N N N N N 29.259 -1.266 -4.328 1.339 1.071 -5.269 H6 9ZQ 59 9ZQ H7 H7 H 0 1 N N N N N N 31.728 -1.155 -4.217 1.960 1.672 -3.128 H7 9ZQ 60 9ZQ H8 H8 H 0 1 N N N N N N 33.135 -3.192 -4.416 0.914 0.650 -1.325 H8 9ZQ 61 9ZQ H9 H9 H 0 1 N N N N N N 34.646 -5.401 -2.931 -3.326 1.363 -2.797 H9 9ZQ 62 9ZQ H10 H10 H 0 1 N N N N N N 37.010 -4.766 -3.362 -2.057 3.172 -3.531 H10 9ZQ 63 9ZQ H11 H11 H 0 1 N N N N N N 37.800 -4.285 -5.660 -0.425 4.060 -2.129 H11 9ZQ 64 9ZQ H12 H12 H 0 1 N N N N N N 31.541 -4.853 -2.072 1.651 -1.958 -1.269 H12 9ZQ 65 9ZQ H13 H13 H 0 1 N N N N N N 31.506 -5.846 0.154 3.106 -3.281 -0.062 H13 9ZQ 66 9ZQ H14 H14 H 0 1 N N N N N N 32.021 -8.303 0.549 2.265 -4.685 1.563 H14 9ZQ 67 9ZQ H15 H15 H 0 1 N N N N N N 32.736 -10.489 -0.400 0.314 -5.588 2.801 H15 9ZQ 68 9ZQ H16 H16 H 0 1 N N N N N N 33.445 -11.790 -2.371 -1.917 -5.634 3.186 H16 9ZQ 69 9ZQ H17 H17 H 0 1 N N N N N N 33.954 -11.867 -4.760 -4.213 -4.820 2.662 H17 9ZQ 70 9ZQ H18 H18 H 0 1 N N N N N N 34.041 -10.685 -6.947 -5.600 -3.450 1.425 H18 9ZQ 71 9ZQ H19 H19 H 0 1 N N N N N N 33.332 -8.320 -7.137 -4.671 -2.054 -0.189 H19 9ZQ 72 9ZQ H20 H20 H 0 1 N N N N N N 30.488 -6.461 -7.541 -2.914 -1.282 2.497 H20 9ZQ 73 9ZQ H21 H21 H 0 1 N N N N N N 31.033 -6.110 -9.909 -1.418 -0.733 4.168 H21 9ZQ 74 9ZQ H22 H22 H 0 1 N N N N N N 33.304 -5.375 -10.614 0.092 1.003 3.835 H22 9ZQ 75 9ZQ H23 H23 H 0 1 N N N N N N 36.656 -4.378 -12.715 3.187 3.924 3.897 H23 9ZQ 76 9ZQ H24 H24 H 0 1 N N N N N N 40.029 -3.585 -9.200 2.807 6.049 -0.251 H24 9ZQ 77 9ZQ H25 H25 H 0 1 N N N N N N 41.113 -2.001 -11.687 4.613 7.417 0.133 H25 9ZQ 78 9ZQ H26 H26 H 0 1 N N N N N N 41.761 -3.480 -10.901 5.729 6.826 1.081 H26 9ZQ 79 9ZQ H27 H27 H 0 1 N N N N N N 41.349 -3.500 -12.649 4.697 7.897 1.639 H27 9ZQ 80 9ZQ H28 H28 H 0 1 N N N N N N 38.817 -2.533 -14.084 5.936 5.687 3.334 H28 9ZQ 81 9ZQ H29 H29 H 0 1 N N N N N N 40.097 -3.786 -13.951 5.021 5.167 4.513 H29 9ZQ 82 9ZQ H30 H30 H 0 1 N N N N N N 38.423 -4.257 -14.402 4.904 6.670 4.035 H30 9ZQ 83 # 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 9ZQ C44 C17 SING N N 1 N N 9ZQ C17 C16 DOUB Y N 2 N N 9ZQ C17 C18 SING Y N 3 N N 9ZQ C16 C15 SING Y N 4 N N 9ZQ C39 C18 SING N N 5 N N 9ZQ C18 C14 DOUB Y N 6 N N 9ZQ C15 N3 DOUB Y N 7 N N 9ZQ C15 C13 SING Y N 8 N N 9ZQ N3 C6 SING Y N 9 N N 9ZQ C14 C13 SING Y N 10 N N 9ZQ C13 N4 DOUB Y N 11 N N 9ZQ C4 C3 DOUB Y N 12 N N 9ZQ C4 C5 SING Y N 13 N N 9ZQ C3 C2 SING Y N 14 N N 9ZQ C6 C5 DOUB Y N 15 N N 9ZQ C6 C7 SING Y N 16 N N 9ZQ C5 C1 SING Y N 17 N N 9ZQ N4 C7 SING Y N 18 N N 9ZQ C7 C8 DOUB Y N 19 N N 9ZQ C2 N2 DOUB Y N 20 N N 9ZQ C1 N2 SING Y N 21 N N 9ZQ C1 C10 DOUB Y N 22 N N 9ZQ N2 RU SING N N 23 Y N 9ZQ C8 C10 SING Y N 24 N N 9ZQ C8 C9 SING Y N 25 N N 9ZQ C10 N1 SING Y N 26 N N 9ZQ C20 C21 DOUB Y N 27 N N 9ZQ C20 N5 SING Y N 28 N N 9ZQ C21 C43 SING Y N 29 N N 9ZQ C9 C11 DOUB Y N 30 N N 9ZQ C37 C38 DOUB Y N 31 N N 9ZQ C37 C41 SING Y N 32 N N 9ZQ C38 N12 SING Y N 33 N N 9ZQ C41 C35 DOUB Y N 34 N N 9ZQ N5 RU SING N N 35 Y N 9ZQ N5 C19 DOUB Y N 36 N N 9ZQ C35 C36 SING Y N 37 N N 9ZQ C35 C34 SING Y N 38 N N 9ZQ N12 RU SING N N 39 Y N 9ZQ N12 C36 DOUB Y N 40 N N 9ZQ RU N1 SING N N 41 Y N 9ZQ RU N9 SING N N 42 Y N 9ZQ RU N8 SING N N 43 Y N 9ZQ N1 C12 DOUB Y N 44 N N 9ZQ C36 C29 SING Y N 45 N N 9ZQ C34 C33 DOUB Y N 46 N N 9ZQ C43 C22 DOUB Y N 47 N N 9ZQ C29 N9 DOUB Y N 48 N N 9ZQ C29 C32 SING Y N 49 N N 9ZQ N9 C30 SING Y N 50 N N 9ZQ C33 C32 SING Y N 51 N N 9ZQ C32 C40 DOUB Y N 52 N N 9ZQ C30 C31 DOUB Y N 53 N N 9ZQ C40 C31 SING Y N 54 N N 9ZQ C11 C12 SING Y N 55 N N 9ZQ C19 C22 SING Y N 56 N N 9ZQ C19 C26 SING Y N 57 N N 9ZQ C22 C23 SING Y N 58 N N 9ZQ N8 C26 DOUB Y N 59 N N 9ZQ N8 C28 SING Y N 60 N N 9ZQ C26 C25 SING Y N 61 N N 9ZQ C23 C24 DOUB Y N 62 N N 9ZQ C28 C27 DOUB Y N 63 N N 9ZQ C25 C24 SING Y N 64 N N 9ZQ C25 C42 DOUB Y N 65 N N 9ZQ C27 C42 SING Y N 66 N N 9ZQ C37 H1 SING N N 67 N N 9ZQ C38 H2 SING N N 68 N N 9ZQ C41 H3 SING N N 69 N N 9ZQ C34 H4 SING N N 70 N N 9ZQ C33 H5 SING N N 71 N N 9ZQ C40 H6 SING N N 72 N N 9ZQ C31 H7 SING N N 73 N N 9ZQ C30 H8 SING N N 74 N N 9ZQ C12 H9 SING N N 75 N N 9ZQ C11 H10 SING N N 76 N N 9ZQ C9 H11 SING N N 77 N N 9ZQ C28 H12 SING N N 78 N N 9ZQ C27 H13 SING N N 79 N N 9ZQ C42 H14 SING N N 80 N N 9ZQ C24 H15 SING N N 81 N N 9ZQ C23 H16 SING N N 82 N N 9ZQ C43 H17 SING N N 83 N N 9ZQ C21 H18 SING N N 84 N N 9ZQ C20 H19 SING N N 85 N N 9ZQ C2 H20 SING N N 86 N N 9ZQ C3 H21 SING N N 87 N N 9ZQ C4 H22 SING N N 88 N N 9ZQ C16 H23 SING N N 89 N N 9ZQ C14 H24 SING N N 90 N N 9ZQ C39 H25 SING N N 91 N N 9ZQ C39 H26 SING N N 92 N N 9ZQ C39 H27 SING N N 93 N N 9ZQ C44 H28 SING N N 94 N N 9ZQ C44 H29 SING N N 95 N N 9ZQ C44 H30 SING N N 96 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 9ZQ InChI InChI 1.03 "InChI=1S/C20H14N4.2C12H8N2.Ru/c1-11-9-15-16(10-12(11)2)24-20-14-6-4-8-22-18(14)17-13(19(20)23-15)5-3-7-21-17;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3-10H,1-2H3;2*1-8H;/q;;;+6" 9ZQ InChIKey InChI 1.03 SWTHIMQOVCZKDV-UHFFFAOYSA-N 9ZQ SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2cc1C" 9ZQ SMILES CACTVS 3.385 "Cc1cc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2cc1C" 9ZQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc2c(cc1C)nc3c4ccc[n+]5c4c6c(c3n2)ccc[n+]6[Ru]578([n+]9cccc1c9c2[n+]7cccc2cc1)[n+]1cccc2c1c1[n+]8cccc1cc2" 9ZQ SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cc2c(cc1C)nc3c4ccc[n+]5c4c6c(c3n2)ccc[n+]6[Ru]578([n+]9cccc1c9c2[n+]7cccc2cc1)[n+]1cccc2c1c1[n+]8cccc1cc2" # 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 9ZQ RU 6 octahedron octahedral OCT FindGeo 5LFX 1 9ZQ RU 6 octahedral octahedral OCT MetalCoord 5LFX # _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 9ZQ _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 5LFX # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9ZQ "Create component" 2016-07-05 EBI 9ZQ "Initial release" 2017-02-15 RCSB 9ZQ "Other modification" 2026-07-17 RCSB 9ZQ "Other modification" 2026-07-31 RCSB #