data_R1Z # _chem_comp.id R1Z _chem_comp.name "Delta-[Ru(bpy)2dppz]2+" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H26 N8 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-15 _chem_comp.pdbx_modified_date 2013-02-14 _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 695.737 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R1Z _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 Y _chem_comp.pdbx_model_coordinates_db_code 4E1U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 R1Z RU1 RU1 RU 0 0 N N N 14.065 4.821 15.444 ? ? ? RU1 R1Z 1 R1Z N7 N7 N 0 1 Y N N 12.887 4.131 16.990 ? ? ? N7 R1Z 2 R1Z C29 C29 C 0 1 Y N N 11.707 4.643 17.379 ? ? ? C29 R1Z 3 R1Z C30 C30 C 0 1 Y N N 10.927 4.025 18.344 ? ? ? C30 R1Z 4 R1Z C31 C31 C 0 1 Y N N 11.381 2.861 18.940 ? ? ? C31 R1Z 5 R1Z C32 C32 C 0 1 Y N N 12.603 2.323 18.555 ? ? ? C32 R1Z 6 R1Z C33 C33 C 0 1 Y N N 13.326 2.994 17.583 ? ? ? C33 R1Z 7 R1Z C34 C34 C 0 1 Y N N 14.648 2.503 17.144 ? ? ? C34 R1Z 8 R1Z N8 N8 N 0 1 Y N N 15.226 3.310 16.124 ? ? ? N8 R1Z 9 R1Z C38 C38 C 0 1 Y N N 16.417 2.972 15.654 ? ? ? C38 R1Z 10 R1Z C37 C37 C 0 1 Y N N 17.149 1.808 16.219 ? ? ? C37 R1Z 11 R1Z C36 C36 C 0 1 Y N N 16.609 1.083 17.192 ? ? ? C36 R1Z 12 R1Z C35 C35 C 0 1 Y N N 15.291 1.437 17.689 ? ? ? C35 R1Z 13 R1Z N6 N6 N 0 1 Y N N 13.375 3.489 14.020 ? ? ? N6 R1Z 14 R1Z C28 C28 C 0 1 Y N N 12.363 2.627 14.194 ? ? ? C28 R1Z 15 R1Z C27 C27 C 0 1 Y N N 11.982 1.733 13.212 ? ? ? C27 R1Z 16 R1Z C26 C26 C 0 1 Y N N 12.673 1.733 12.015 ? ? ? C26 R1Z 17 R1Z C25 C25 C 0 1 Y N N 13.717 2.615 11.814 ? ? ? C25 R1Z 18 R1Z C24 C24 C 0 1 Y N N 14.028 3.458 12.853 ? ? ? C24 R1Z 19 R1Z C23 C23 C 0 1 Y N N 15.113 4.438 12.720 ? ? ? C23 R1Z 20 R1Z N5 N5 N 0 1 Y N N 15.266 5.260 13.877 ? ? ? N5 R1Z 21 R1Z C19 C19 C 0 1 Y N N 16.180 6.213 13.849 ? ? ? C19 R1Z 22 R1Z C20 C20 C 0 1 Y N N 17.058 6.406 12.675 ? ? ? C20 R1Z 23 R1Z C21 C21 C 0 1 Y N N 16.935 5.613 11.615 ? ? ? C21 R1Z 24 R1Z C22 C22 C 0 1 Y N N 15.906 4.582 11.620 ? ? ? C22 R1Z 25 R1Z C10 C10 C 0 1 Y N N 11.562 13.213 16.779 ? ? ? C10 R1Z 26 R1Z C11 C11 C 0 1 Y N N 12.304 12.030 16.901 ? ? ? C11 R1Z 27 R1Z N4 N4 N 0 1 Y N N 11.891 10.927 16.219 ? ? ? N4 R1Z 28 R1Z C12 C12 C 0 1 Y N N 12.645 9.826 16.322 ? ? ? C12 R1Z 29 R1Z C1 C1 C 0 1 Y N N 12.287 8.648 15.603 ? ? ? C1 R1Z 30 R1Z C13 C13 C 0 1 Y N N 11.148 8.593 14.756 ? ? ? C13 R1Z 31 R1Z C14 C14 C 0 1 Y N N 10.890 7.420 14.038 ? ? ? C14 R1Z 32 R1Z C15 C15 C 0 1 Y N N 11.740 6.353 14.225 ? ? ? C15 R1Z 33 R1Z N1 N1 N 0 1 Y N N 12.790 6.369 15.037 ? ? ? N1 R1Z 34 R1Z C2 C2 C 0 1 Y N N 13.067 7.488 15.724 ? ? ? C2 R1Z 35 R1Z C3 C3 C 0 1 Y N N 14.183 7.470 16.561 ? ? ? C3 R1Z 36 R1Z C9 C9 C 0 1 Y N N 11.961 14.329 17.477 ? ? ? C9 R1Z 37 R1Z C8 C8 C 0 1 Y N N 13.074 14.295 18.289 ? ? ? C8 R1Z 38 R1Z C7 C7 C 0 1 Y N N 13.856 13.160 18.400 ? ? ? C7 R1Z 39 R1Z C6 C6 C 0 1 Y N N 13.480 12.015 17.694 ? ? ? C6 R1Z 40 R1Z N3 N3 N 0 1 Y N N 14.216 10.876 17.815 ? ? ? N3 R1Z 41 R1Z C5 C5 C 0 1 Y N N 13.811 9.794 17.132 ? ? ? C5 R1Z 42 R1Z C4 C4 C 0 1 Y N N 14.583 8.603 17.248 ? ? ? C4 R1Z 43 R1Z C18 C18 C 0 1 Y N N 15.749 8.486 18.063 ? ? ? C18 R1Z 44 R1Z C17 C17 C 0 1 Y N N 16.425 7.268 18.153 ? ? ? C17 R1Z 45 R1Z C16 C16 C 0 1 Y N N 15.940 6.215 17.409 ? ? ? C16 R1Z 46 R1Z N2 N2 N 0 1 Y N N 14.865 6.298 16.632 ? ? ? N2 R1Z 47 R1Z H291 H291 H 0 0 N N N 11.357 5.560 16.928 ? ? ? H291 R1Z 48 R1Z H301 H301 H 0 0 N N N 9.975 4.447 18.628 ? ? ? H301 R1Z 49 R1Z H311 H311 H 0 0 N N N 10.789 2.374 19.700 ? ? ? H311 R1Z 50 R1Z H321 H321 H 0 0 N N N 12.976 1.412 18.999 ? ? ? H321 R1Z 51 R1Z H381 H381 H 0 0 N N N 16.860 3.546 14.854 ? ? ? H381 R1Z 52 R1Z H371 H371 H 0 0 N N N 18.125 1.550 15.836 ? ? ? H371 R1Z 53 R1Z H361 H361 H 0 0 N N N 17.143 0.241 17.608 ? ? ? H361 R1Z 54 R1Z H351 H351 H 0 0 N N N 14.830 0.863 18.479 ? ? ? H351 R1Z 55 R1Z H281 H281 H 0 0 N N N 11.828 2.632 15.132 ? ? ? H281 R1Z 56 R1Z H271 H271 H 0 0 N N N 11.162 1.049 13.376 ? ? ? H271 R1Z 57 R1Z H261 H261 H 0 0 N N N 12.396 1.041 11.234 ? ? ? H261 R1Z 58 R1Z H251 H251 H 0 0 N N N 14.264 2.641 10.883 ? ? ? H251 R1Z 59 R1Z H191 H191 H 0 0 N N N 16.289 6.866 14.703 ? ? ? H191 R1Z 60 R1Z H201 H201 H 0 0 N N N 17.799 7.191 12.679 ? ? ? H201 R1Z 61 R1Z H211 H211 H 0 0 N N N 17.588 5.731 10.763 ? ? ? H211 R1Z 62 R1Z H221 H221 H 0 0 N N N 15.773 3.939 10.762 ? ? ? H221 R1Z 63 R1Z H101 H101 H 0 0 N N N 10.688 13.248 16.145 ? ? ? H101 R1Z 64 R1Z H131 H131 H 0 0 N N N 10.490 9.445 14.667 ? ? ? H131 R1Z 65 R1Z H141 H141 H 0 0 N N N 10.052 7.354 13.360 ? ? ? H141 R1Z 66 R1Z H151 H151 H 0 0 N N N 11.540 5.445 13.676 ? ? ? H151 R1Z 67 R1Z H91 H91 H 0 1 N N N 11.395 15.244 17.388 ? ? ? H91 R1Z 68 R1Z H81 H81 H 0 1 N N N 13.342 15.176 18.852 ? ? ? H81 R1Z 69 R1Z H71 H71 H 0 1 N N N 14.740 13.159 19.020 ? ? ? H71 R1Z 70 R1Z H181 H181 H 0 0 N N N 16.110 9.343 18.612 ? ? ? H181 R1Z 71 R1Z H171 H171 H 0 0 N N N 17.295 7.155 18.782 ? ? ? H171 R1Z 72 R1Z H161 H161 H 0 0 N N N 16.462 5.271 17.460 ? ? ? H161 R1Z 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 R1Z C21 C22 DOUB Y N 1 R1Z C21 C20 SING Y N 2 R1Z C22 C23 SING Y N 3 R1Z C25 C26 DOUB Y N 4 R1Z C25 C24 SING Y N 5 R1Z C26 C27 SING Y N 6 R1Z C20 C19 DOUB Y N 7 R1Z C23 C24 SING N N 8 R1Z C23 N5 DOUB Y N 9 R1Z C24 N6 DOUB Y N 10 R1Z C27 C28 DOUB Y N 11 R1Z C19 N5 SING Y N 12 R1Z N5 RU1 SING N N 13 R1Z N6 C28 SING Y N 14 R1Z N6 RU1 SING N N 15 R1Z C14 C15 DOUB Y N 16 R1Z C14 C13 SING Y N 17 R1Z C15 N1 SING Y N 18 R1Z C13 C1 DOUB Y N 19 R1Z N1 RU1 SING N N 20 R1Z N1 C2 DOUB Y N 21 R1Z RU1 N8 SING N N 22 R1Z RU1 N2 SING N N 23 R1Z RU1 N7 SING N N 24 R1Z C1 C2 SING Y N 25 R1Z C1 C12 SING Y N 26 R1Z C38 N8 DOUB Y N 27 R1Z C38 C37 SING Y N 28 R1Z C2 C3 SING Y N 29 R1Z N8 C34 SING Y N 30 R1Z N4 C12 DOUB Y N 31 R1Z N4 C11 SING Y N 32 R1Z C37 C36 DOUB Y N 33 R1Z C12 C5 SING Y N 34 R1Z C3 N2 DOUB Y N 35 R1Z C3 C4 SING Y N 36 R1Z N2 C16 SING Y N 37 R1Z C10 C11 DOUB Y N 38 R1Z C10 C9 SING Y N 39 R1Z C11 C6 SING Y N 40 R1Z N7 C29 DOUB Y N 41 R1Z N7 C33 SING Y N 42 R1Z C5 C4 SING Y N 43 R1Z C5 N3 DOUB Y N 44 R1Z C34 C33 SING N N 45 R1Z C34 C35 DOUB Y N 46 R1Z C36 C35 SING Y N 47 R1Z C4 C18 DOUB Y N 48 R1Z C29 C30 SING Y N 49 R1Z C16 C17 DOUB Y N 50 R1Z C9 C8 DOUB Y N 51 R1Z C33 C32 DOUB Y N 52 R1Z C6 N3 SING Y N 53 R1Z C6 C7 DOUB Y N 54 R1Z C18 C17 SING Y N 55 R1Z C8 C7 SING Y N 56 R1Z C30 C31 DOUB Y N 57 R1Z C32 C31 SING Y N 58 R1Z C29 H291 SING N N 59 R1Z C30 H301 SING N N 60 R1Z C31 H311 SING N N 61 R1Z C32 H321 SING N N 62 R1Z C38 H381 SING N N 63 R1Z C37 H371 SING N N 64 R1Z C36 H361 SING N N 65 R1Z C35 H351 SING N N 66 R1Z C28 H281 SING N N 67 R1Z C27 H271 SING N N 68 R1Z C26 H261 SING N N 69 R1Z C25 H251 SING N N 70 R1Z C19 H191 SING N N 71 R1Z C20 H201 SING N N 72 R1Z C21 H211 SING N N 73 R1Z C22 H221 SING N N 74 R1Z C10 H101 SING N N 75 R1Z C13 H131 SING N N 76 R1Z C14 H141 SING N N 77 R1Z C15 H151 SING N N 78 R1Z C9 H91 SING N N 79 R1Z C8 H81 SING N N 80 R1Z C7 H71 SING N N 81 R1Z C18 H181 SING N N 82 R1Z C17 H171 SING N N 83 R1Z C16 H161 SING N N 84 # # 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 R1Z SMILES ACDLabs 12.01 "n1c3c9c8c4c(c3nc2c1cccc2)cccn4[Ru]7%12(n5ccccc5c6ccccn67)(n8ccc9)n%10ccccc%10c%11ccccn%11%12" R1Z InChI InChI 1.03 "InChI=1S/C18H10N4.2C10H8N2.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*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-10H;2*1-8H;" R1Z InChIKey InChI 1.03 NGWQAIWPRVFOPE-UHFFFAOYSA-N R1Z SMILES_CANONICAL CACTVS 3.370 "[Ru]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%11nc%12ccccc%12nc9%11" R1Z SMILES CACTVS 3.370 "[Ru]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%11nc%12ccccc%12nc9%11" R1Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru]578([N]9=C(C=CC=C9)C1=[N]7C=CC=C1)[N]1=CC=CC=C1C1=CC=CC=[N]81)C=CC=C36" R1Z SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru]578([N]9=C(C=CC=C9)C1=[N]7C=CC=C1)[N]1=CC=CC=C1C1=CC=CC=[N]81)C=CC=C36" # _pdbx_chem_comp_identifier.comp_id R1Z _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 "bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)ruthenium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R1Z "Create component" 2012-03-15 RCSB R1Z "Modify name" 2013-02-14 RCSB ##