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 6 _chem_comp.pdbx_initial_date 2016-07-05 _chem_comp.pdbx_modified_date 2017-02-10 _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 Corina _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 # 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 9ZQ C37 C1 C 0 1 Y N N 28.475 -8.252 -5.313 4.356 0.931 3.063 C37 9ZQ 1 9ZQ C38 C2 C 0 1 Y N N 29.886 -8.041 -5.262 3.329 0.302 2.369 C38 9ZQ 2 9ZQ C41 C3 C 0 1 Y N N 27.583 -7.165 -5.204 4.979 2.022 2.521 C41 9ZQ 3 9ZQ C35 C4 C 0 1 Y N N 28.140 -5.889 -5.024 4.551 2.472 1.263 C35 9ZQ 4 9ZQ C36 C5 C 0 1 Y N N 29.566 -5.791 -4.945 3.496 1.778 0.626 C36 9ZQ 5 9ZQ C29 C6 C 0 1 Y N N 30.147 -4.514 -4.778 3.038 2.225 -0.663 C29 9ZQ 6 9ZQ N12 N1 N 1 1 Y N N 30.445 -6.839 -5.004 2.930 0.735 1.183 N12 9ZQ 7 9ZQ C34 C7 C 0 1 Y N N 27.277 -4.764 -4.899 5.144 3.587 0.628 C34 9ZQ 8 9ZQ C33 C8 C 0 1 Y N N 27.844 -3.502 -4.694 4.720 4.008 -0.587 C33 9ZQ 9 9ZQ C32 C9 C 0 1 Y N N 29.266 -3.391 -4.624 3.666 3.346 -1.258 C32 9ZQ 10 9ZQ C40 C10 C 0 1 Y N N 29.855 -2.161 -4.431 3.215 3.769 -2.517 C40 9ZQ 11 9ZQ C31 C11 C 0 1 Y N N 31.248 -2.110 -4.373 2.184 3.078 -3.095 C31 9ZQ 12 9ZQ C30 C12 C 0 1 Y N N 32.063 -3.277 -4.513 1.621 1.987 -2.438 C30 9ZQ 13 9ZQ N9 N2 N 1 1 Y N N 31.518 -4.466 -4.761 2.054 1.582 -1.257 N9 9ZQ 14 9ZQ RU RU1 RU 0 0 N N N 32.294 -6.247 -4.953 1.481 0.040 -0.064 RU 9ZQ 15 9ZQ N1 N3 N 1 1 Y N N 34.131 -5.587 -4.952 -0.034 -0.584 -1.266 N1 9ZQ 16 9ZQ C12 C13 C 0 1 Y N N 34.987 -5.307 -3.952 -0.014 -1.351 -2.348 C12 9ZQ 17 9ZQ C11 C14 C 0 1 Y N N 36.335 -4.889 -4.196 -1.171 -1.667 -3.039 C11 9ZQ 18 9ZQ C9 C15 C 0 1 Y N N 36.794 -4.638 -5.489 -2.388 -1.217 -2.566 C9 9ZQ 19 9ZQ N8 N4 N 1 1 Y N N 32.213 -6.593 -3.117 2.788 -1.248 -0.943 N8 9ZQ 20 9ZQ C28 C16 C 0 1 Y N N 31.823 -5.890 -1.968 3.606 -1.089 -1.972 C28 9ZQ 21 9ZQ C27 C17 C 0 1 Y N N 31.780 -6.469 -0.684 4.428 -2.118 -2.412 C27 9ZQ 22 9ZQ C42 C18 C 0 1 Y N N 32.089 -7.869 -0.438 4.407 -3.334 -1.783 C42 9ZQ 23 9ZQ C26 C19 C 0 1 Y N N 32.516 -7.971 -2.828 2.737 -2.398 -0.308 C26 9ZQ 24 9ZQ C25 C20 C 0 1 Y N N 32.477 -8.619 -1.546 3.538 -3.499 -0.697 C25 9ZQ 25 9ZQ C24 C21 C 0 1 Y N N 32.800 -10.023 -1.372 3.443 -4.720 0.006 C24 9ZQ 26 9ZQ C23 C22 C 0 1 Y N N 33.190 -10.746 -2.475 2.602 -4.863 1.057 C23 9ZQ 27 9ZQ C22 C23 C 0 1 Y N N 33.258 -10.132 -3.736 1.788 -3.790 1.489 C22 9ZQ 28 9ZQ C43 C24 C 0 1 Y N N 33.671 -10.828 -4.835 0.914 -3.915 2.577 C43 9ZQ 29 9ZQ C21 C25 C 0 1 Y N N 33.717 -10.156 -6.063 0.162 -2.827 2.925 C21 9ZQ 30 9ZQ C20 C26 C 0 1 Y N N 33.343 -8.785 -6.162 0.276 -1.643 2.203 C20 9ZQ 31 9ZQ C19 C27 C 0 1 Y N N 32.926 -8.731 -3.927 1.846 -2.548 0.809 C19 9ZQ 32 9ZQ N5 N5 N 1 1 Y N N 33.007 -8.053 -5.102 1.102 -1.535 1.176 N5 9ZQ 33 9ZQ N2 N6 N 1 1 Y N N 32.407 -5.944 -6.772 0.020 1.080 0.898 N2 9ZQ 34 9ZQ C1 C28 C 0 1 Y N N 33.675 -5.512 -7.224 -1.134 0.795 0.333 C1 9ZQ 35 9ZQ C10 C29 C 0 1 Y N N 34.600 -5.295 -6.208 -1.161 -0.080 -0.815 C10 9ZQ 36 9ZQ C8 C30 C 0 1 Y N N 35.922 -4.854 -6.557 -2.392 -0.431 -1.417 C8 9ZQ 37 9ZQ C2 C31 C 0 1 Y N N 31.486 -6.140 -7.800 0.096 1.930 1.915 C2 9ZQ 38 9ZQ C3 C32 C 0 1 Y N N 31.795 -5.939 -9.163 -1.036 2.530 2.441 C3 9ZQ 39 9ZQ C4 C33 C 0 1 Y N N 33.075 -5.520 -9.569 -2.277 2.214 1.922 C4 9ZQ 40 9ZQ C5 C34 C 0 1 Y N N 34.047 -5.295 -8.582 -2.340 1.309 0.864 C5 9ZQ 41 9ZQ C6 C35 C 0 1 Y N N 35.369 -4.869 -8.932 -3.635 0.850 0.335 C6 9ZQ 42 9ZQ C7 C36 C 0 1 Y N N 36.334 -4.661 -7.907 -3.662 0.004 -0.807 C7 9ZQ 43 9ZQ N4 N7 N 0 1 Y N N 37.622 -4.277 -8.261 -4.809 -0.426 -1.305 N4 9ZQ 44 9ZQ N3 N8 N 0 1 Y N N 35.735 -4.702 -10.229 -4.761 1.210 0.931 N3 9ZQ 45 9ZQ C15 C37 C 0 1 Y N N 37.024 -4.330 -10.593 -5.926 0.745 0.484 C15 9ZQ 46 9ZQ C13 C38 C 0 1 Y N N 37.977 -4.093 -9.589 -5.953 -0.114 -0.698 C13 9ZQ 47 9ZQ C16 C39 C 0 1 Y N N 37.387 -4.177 -11.946 -7.139 1.042 1.133 C16 9ZQ 48 9ZQ C17 C40 C 0 1 Y N N 38.688 -3.766 -12.319 -8.304 0.520 0.660 C17 9ZQ 49 9ZQ C18 C41 C 0 1 Y N N 39.643 -3.543 -11.324 -8.332 -0.296 -0.471 C18 9ZQ 50 9ZQ C14 C42 C 0 1 Y N N 39.282 -3.728 -9.966 -7.193 -0.605 -1.148 C14 9ZQ 51 9ZQ C39 C43 C 0 1 N N N 41.066 -3.100 -11.664 -9.652 -0.849 -0.950 C39 9ZQ 52 9ZQ C44 C44 C 0 1 N N N 39.030 -3.572 -13.791 -9.595 0.824 1.380 C44 9ZQ 53 9ZQ H1 H1 H 0 1 N N N 28.087 -9.252 -5.436 4.663 0.554 4.027 H1 9ZQ 54 9ZQ H2 H2 H 0 1 N N N 30.538 -8.884 -5.438 2.845 -0.562 2.806 H2 9ZQ 55 9ZQ H3 H3 H 0 1 N N N 26.514 -7.309 -5.257 5.775 2.522 3.045 H3 9ZQ 56 9ZQ H4 H4 H 0 1 N N N 26.205 -4.883 -4.961 5.951 4.113 1.121 H4 9ZQ 57 9ZQ H5 H5 H 0 1 N N N 27.218 -2.628 -4.591 5.196 4.863 -1.050 H5 9ZQ 58 9ZQ H6 H6 H 0 1 N N N 29.259 -1.266 -4.328 3.667 4.610 -3.013 H6 9ZQ 59 9ZQ H7 H7 H 0 1 N N N 31.728 -1.155 -4.217 1.807 3.376 -4.062 H7 9ZQ 60 9ZQ H8 H8 H 0 1 N N N 33.135 -3.192 -4.416 0.804 1.453 -2.910 H8 9ZQ 61 9ZQ H9 H9 H 0 1 N N N 34.646 -5.401 -2.931 0.934 -1.740 -2.700 H9 9ZQ 62 9ZQ H10 H10 H 0 1 N N N 37.010 -4.766 -3.362 -1.122 -2.271 -3.932 H10 9ZQ 63 9ZQ H11 H11 H 0 1 N N N 37.800 -4.285 -5.660 -3.305 -1.459 -3.074 H11 9ZQ 64 9ZQ H12 H12 H 0 1 N N N 31.541 -4.853 -2.072 3.636 -0.134 -2.482 H12 9ZQ 65 9ZQ H13 H13 H 0 1 N N N 31.506 -5.846 0.154 5.087 -1.955 -3.253 H13 9ZQ 66 9ZQ H14 H14 H 0 1 N N N 32.021 -8.303 0.549 5.040 -4.140 -2.113 H14 9ZQ 67 9ZQ H15 H15 H 0 1 N N N 32.736 -10.489 -0.400 4.053 -5.560 -0.301 H15 9ZQ 68 9ZQ H16 H16 H 0 1 N N N 33.445 -11.790 -2.371 2.552 -5.812 1.574 H16 9ZQ 69 9ZQ H17 H17 H 0 1 N N N 33.954 -11.867 -4.760 0.835 -4.840 3.122 H17 9ZQ 70 9ZQ H18 H18 H 0 1 N N N 34.041 -10.685 -6.947 -0.522 -2.883 3.759 H18 9ZQ 71 9ZQ H19 H19 H 0 1 N N N 33.332 -8.320 -7.137 -0.327 -0.789 2.487 H19 9ZQ 72 9ZQ H20 H20 H 0 1 N N N 30.488 -6.461 -7.541 1.064 2.156 2.344 H20 9ZQ 73 9ZQ H21 H21 H 0 1 N N N 31.033 -6.110 -9.909 -0.948 3.233 3.255 H21 9ZQ 74 9ZQ H22 H22 H 0 1 N N N 33.304 -5.375 -10.614 -3.172 2.656 2.324 H22 9ZQ 75 9ZQ H23 H23 H 0 1 N N N 36.656 -4.378 -12.715 -7.148 1.678 2.005 H23 9ZQ 76 9ZQ H24 H24 H 0 1 N N N 40.029 -3.585 -9.200 -7.240 -1.227 -2.030 H24 9ZQ 77 9ZQ H25 H25 H 0 1 N N N 41.113 -2.001 -11.687 -10.149 -0.111 -1.579 H25 9ZQ 78 9ZQ H26 H26 H 0 1 N N N 41.761 -3.480 -10.901 -9.478 -1.759 -1.525 H26 9ZQ 79 9ZQ H27 H27 H 0 1 N N N 41.349 -3.500 -12.649 -10.283 -1.078 -0.091 H27 9ZQ 80 9ZQ H28 H28 H 0 1 N N N 38.817 -2.533 -14.084 -10.090 1.668 0.898 H28 9ZQ 81 9ZQ H29 H29 H 0 1 N N N 40.097 -3.786 -13.951 -10.247 -0.049 1.342 H29 9ZQ 82 9ZQ H30 H30 H 0 1 N N N 38.423 -4.257 -14.402 -9.382 1.074 2.419 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 9ZQ C44 C17 SING N N 1 9ZQ C17 C16 DOUB Y N 2 9ZQ C17 C18 SING Y N 3 9ZQ C16 C15 SING Y N 4 9ZQ C39 C18 SING N N 5 9ZQ C18 C14 DOUB Y N 6 9ZQ C15 N3 DOUB Y N 7 9ZQ C15 C13 SING Y N 8 9ZQ N3 C6 SING Y N 9 9ZQ C14 C13 SING Y N 10 9ZQ C13 N4 DOUB Y N 11 9ZQ C4 C3 DOUB Y N 12 9ZQ C4 C5 SING Y N 13 9ZQ C3 C2 SING Y N 14 9ZQ C6 C5 DOUB Y N 15 9ZQ C6 C7 SING Y N 16 9ZQ C5 C1 SING Y N 17 9ZQ N4 C7 SING Y N 18 9ZQ C7 C8 DOUB Y N 19 9ZQ C2 N2 DOUB Y N 20 9ZQ C1 N2 SING Y N 21 9ZQ C1 C10 DOUB Y N 22 9ZQ N2 RU SING N N 23 9ZQ C8 C10 SING Y N 24 9ZQ C8 C9 SING Y N 25 9ZQ C10 N1 SING Y N 26 9ZQ C20 C21 DOUB Y N 27 9ZQ C20 N5 SING Y N 28 9ZQ C21 C43 SING Y N 29 9ZQ C9 C11 DOUB Y N 30 9ZQ C37 C38 DOUB Y N 31 9ZQ C37 C41 SING Y N 32 9ZQ C38 N12 SING Y N 33 9ZQ C41 C35 DOUB Y N 34 9ZQ N5 RU SING N N 35 9ZQ N5 C19 DOUB Y N 36 9ZQ C35 C36 SING Y N 37 9ZQ C35 C34 SING Y N 38 9ZQ N12 RU SING N N 39 9ZQ N12 C36 DOUB Y N 40 9ZQ RU N1 SING N N 41 9ZQ RU N9 SING N N 42 9ZQ RU N8 SING N N 43 9ZQ N1 C12 DOUB Y N 44 9ZQ C36 C29 SING Y N 45 9ZQ C34 C33 DOUB Y N 46 9ZQ C43 C22 DOUB Y N 47 9ZQ C29 N9 DOUB Y N 48 9ZQ C29 C32 SING Y N 49 9ZQ N9 C30 SING Y N 50 9ZQ C33 C32 SING Y N 51 9ZQ C32 C40 DOUB Y N 52 9ZQ C30 C31 DOUB Y N 53 9ZQ C40 C31 SING Y N 54 9ZQ C11 C12 SING Y N 55 9ZQ C19 C22 SING Y N 56 9ZQ C19 C26 SING Y N 57 9ZQ C22 C23 SING Y N 58 9ZQ N8 C26 DOUB Y N 59 9ZQ N8 C28 SING Y N 60 9ZQ C26 C25 SING Y N 61 9ZQ C23 C24 DOUB Y N 62 9ZQ C28 C27 DOUB Y N 63 9ZQ C25 C24 SING Y N 64 9ZQ C25 C42 DOUB Y N 65 9ZQ C27 C42 SING Y N 66 9ZQ C37 H1 SING N N 67 9ZQ C38 H2 SING N N 68 9ZQ C41 H3 SING N N 69 9ZQ C34 H4 SING N N 70 9ZQ C33 H5 SING N N 71 9ZQ C40 H6 SING N N 72 9ZQ C31 H7 SING N N 73 9ZQ C30 H8 SING N N 74 9ZQ C12 H9 SING N N 75 9ZQ C11 H10 SING N N 76 9ZQ C9 H11 SING N N 77 9ZQ C28 H12 SING N N 78 9ZQ C27 H13 SING N N 79 9ZQ C42 H14 SING N N 80 9ZQ C24 H15 SING N N 81 9ZQ C23 H16 SING N N 82 9ZQ C43 H17 SING N N 83 9ZQ C21 H18 SING N N 84 9ZQ C20 H19 SING N N 85 9ZQ C2 H20 SING N N 86 9ZQ C3 H21 SING N N 87 9ZQ C4 H22 SING N N 88 9ZQ C16 H23 SING N N 89 9ZQ C14 H24 SING N N 90 9ZQ C39 H25 SING N N 91 9ZQ C39 H26 SING N N 92 9ZQ C39 H27 SING N N 93 9ZQ C44 H28 SING N N 94 9ZQ C44 H29 SING N N 95 9ZQ C44 H30 SING N N 96 # 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_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 #