data_DRU # _chem_comp.id DRU _chem_comp.name "DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 N6 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2011-10-25 _chem_comp.pdbx_modified_date 2011-10-25 _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 480.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DRU _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 1JZE _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 DRU RU RU RU 2 0 N N N 18.965 11.143 16.793 ? ? ? RU DRU 1 DRU N2 N2 N 0 1 Y N N 19.236 9.209 16.097 ? ? ? N2 DRU 2 DRU C3 C3 C 0 1 Y N N 18.718 8.074 16.656 ? ? ? C3 DRU 3 DRU C4 C4 C 0 1 Y N N 19.020 6.809 16.167 ? ? ? C4 DRU 4 DRU C5 C5 C 0 1 Y N N 19.873 6.726 15.085 ? ? ? C5 DRU 5 DRU C6 C6 C 0 1 Y N N 20.394 7.856 14.520 ? ? ? C6 DRU 6 DRU C7 C7 C 0 1 Y N N 20.072 9.111 15.036 ? ? ? C7 DRU 7 DRU C8 C8 C 0 1 Y N N 20.560 10.391 14.512 ? ? ? C8 DRU 8 DRU C9 C9 C 0 1 Y N N 21.432 10.496 13.423 ? ? ? C9 DRU 9 DRU C10 C10 C 0 1 Y N N 21.834 11.742 13.003 ? ? ? C10 DRU 10 DRU C11 C11 C 0 1 Y N N 21.377 12.873 13.662 ? ? ? C11 DRU 11 DRU C12 C12 C 0 1 Y N N 20.519 12.726 14.737 ? ? ? C12 DRU 12 DRU N13 N13 N 0 1 Y N N 20.125 11.503 15.156 ? ? ? N13 DRU 13 DRU N26 N26 N 0 1 Y N N 20.607 11.075 18.060 ? ? ? N26 DRU 14 DRU C27 C27 C 0 1 Y N N 21.391 9.984 18.240 ? ? ? C27 DRU 15 DRU C28 C28 C 0 1 Y N N 22.521 10.023 19.021 ? ? ? C28 DRU 16 DRU C29 C29 C 0 1 Y N N 22.868 11.234 19.639 ? ? ? C29 DRU 17 DRU C30 C30 C 0 1 Y N N 22.084 12.348 19.479 ? ? ? C30 DRU 18 DRU C31 C31 C 0 1 Y N N 20.924 12.253 18.671 ? ? ? C31 DRU 19 DRU C32 C32 C 0 1 Y N N 19.987 13.352 18.411 ? ? ? C32 DRU 20 DRU C33 C33 C 0 1 Y N N 20.153 14.642 18.940 ? ? ? C33 DRU 21 DRU C34 C34 C 0 1 Y N N 19.228 15.615 18.655 ? ? ? C34 DRU 22 DRU C35 C35 C 0 1 Y N N 18.155 15.319 17.832 ? ? ? C35 DRU 23 DRU C36 C36 C 0 1 Y N N 18.030 14.031 17.312 ? ? ? C36 DRU 24 DRU N37 N37 N 0 1 Y N N 18.947 13.062 17.586 ? ? ? N37 DRU 25 DRU CG CG C 0 1 Y N N 17.921 11.137 19.605 ? ? ? CG DRU 26 DRU CD2 CD2 C 0 1 Y N N 17.122 10.639 20.578 ? ? ? CD2 DRU 27 DRU ND1 ND1 N 0 1 Y N N 17.901 10.449 18.410 ? ? ? ND1 DRU 28 DRU CE1 CE1 C 0 1 Y N N 17.030 9.525 18.780 ? ? ? CE1 DRU 29 DRU NE2 NE2 N 0 1 Y N N 16.523 9.546 20.000 ? ? ? NE2 DRU 30 DRU H1 H1 H 0 1 N N N 18.054 8.163 17.503 ? ? ? H1 DRU 31 DRU H2 H2 H 0 1 N N N 18.602 5.921 16.618 ? ? ? H2 DRU 32 DRU H3 H3 H 0 1 N N N 20.131 5.758 14.681 ? ? ? H3 DRU 33 DRU H4 H4 H 0 1 N N N 21.057 7.777 13.671 ? ? ? H4 DRU 34 DRU H5 H5 H 0 1 N N N 21.785 9.609 12.918 ? ? ? H5 DRU 35 DRU H6 H6 H 0 1 N N N 22.504 11.839 12.162 ? ? ? H6 DRU 36 DRU H7 H7 H 0 1 N N N 21.687 13.856 13.340 ? ? ? H7 DRU 37 DRU H8 H8 H 0 1 N N N 20.157 13.604 15.251 ? ? ? H8 DRU 38 DRU H9 H9 H 0 1 N N N 21.120 9.058 17.756 ? ? ? H9 DRU 39 DRU H10 H10 H 0 1 N N N 23.129 9.141 19.156 ? ? ? H10 DRU 40 DRU H11 H11 H 0 1 N N N 23.760 11.289 20.246 ? ? ? H11 DRU 41 DRU H12 H12 H 0 1 N N N 22.346 13.279 19.959 ? ? ? H12 DRU 42 DRU H13 H13 H 0 1 N N N 21.003 14.867 19.567 ? ? ? H13 DRU 43 DRU H14 H14 H 0 1 N N N 19.337 16.606 19.070 ? ? ? H14 DRU 44 DRU H15 H15 H 0 1 N N N 17.423 16.077 17.595 ? ? ? H15 DRU 45 DRU H16 H16 H 0 1 N N N 17.188 13.797 16.678 ? ? ? H16 DRU 46 DRU H17 H17 H 0 1 N N N 18.533 12.014 19.755 ? ? ? H17 DRU 47 DRU H18 H18 H 0 1 N N N 16.986 11.016 21.581 ? ? ? H18 DRU 48 DRU H19 H19 H 0 1 N N N 16.733 8.753 18.085 ? ? ? H19 DRU 49 # # 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 DRU C10 C9 DOUB Y N 1 DRU C10 C11 SING Y N 2 DRU C9 C8 SING Y N 3 DRU C11 C12 DOUB Y N 4 DRU C8 C7 SING N N 5 DRU C8 N13 DOUB Y N 6 DRU C6 C7 DOUB Y N 7 DRU C6 C5 SING Y N 8 DRU C12 N13 SING Y N 9 DRU C7 N2 SING Y N 10 DRU C5 C4 DOUB Y N 11 DRU N13 RU SING N N 12 DRU N2 C3 DOUB Y N 13 DRU N2 RU SING N N 14 DRU C4 C3 SING Y N 15 DRU RU N37 SING N N 16 DRU RU N26 SING N N 17 DRU RU ND1 SING N N 18 DRU C36 N37 DOUB Y N 19 DRU C36 C35 SING Y N 20 DRU N37 C32 SING Y N 21 DRU C35 C34 DOUB Y N 22 DRU N26 C27 DOUB Y N 23 DRU N26 C31 SING Y N 24 DRU C27 C28 SING Y N 25 DRU ND1 CE1 SING Y N 26 DRU ND1 CG SING Y N 27 DRU C32 C31 SING N N 28 DRU C32 C33 DOUB Y N 29 DRU C34 C33 SING Y N 30 DRU C31 C30 DOUB Y N 31 DRU CE1 NE2 DOUB Y N 32 DRU C28 C29 DOUB Y N 33 DRU C30 C29 SING Y N 34 DRU CG CD2 DOUB Y N 35 DRU NE2 CD2 SING Y N 36 DRU C3 H1 SING N N 37 DRU C4 H2 SING N N 38 DRU C5 H3 SING N N 39 DRU C6 H4 SING N N 40 DRU C9 H5 SING N N 41 DRU C10 H6 SING N N 42 DRU C11 H7 SING N N 43 DRU C12 H8 SING N N 44 DRU C27 H9 SING N N 45 DRU C28 H10 SING N N 46 DRU C29 H11 SING N N 47 DRU C30 H12 SING N N 48 DRU C33 H13 SING N N 49 DRU C34 H14 SING N N 50 DRU C35 H15 SING N N 51 DRU C36 H16 SING N N 52 DRU CG H17 SING N N 53 DRU CD2 H18 SING N N 54 DRU CE1 H19 SING N N 55 # # 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 DRU SMILES ACDLabs 12.01 "n1ccn(c1)[Ru+2]73(n4c(c2ccccn23)cccc4)n5ccccc5c6ccccn67" DRU InChI InChI 1.03 "InChI=1S/2C10H8N2.C3H3N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h2*1-8H;1-3H;/q;;-1;+3" DRU InChIKey InChI 1.03 ZSRBWSVKDUMHBO-UHFFFAOYSA-N DRU SMILES_CANONICAL CACTVS 3.370 "[Ru++]|1|2(|n3ccccc3c4ccccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7" DRU SMILES CACTVS 3.370 "[Ru++]|1|2(|n3ccccc3c4ccccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7" DRU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cn(cn1)[Ru+2]23([N]4=C(C=CC=C4)C5=CC=CC=[N]52)[N]6=CC=CC=C6C7=CC=CC=[N]37" DRU SMILES "OpenEye OEToolkits" 1.7.2 "c1cn(cn1)[Ru+2]23([N]4=C(C=CC=C4)C5=CC=CC=[N]52)[N]6=CC=CC=C6C7=CC=CC=[N]37" # _pdbx_chem_comp_identifier.comp_id DRU _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'~)(1H-imidazol-1-yl)ruthenium(2+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DRU "Create component" 2001-10-02 RCSB DRU "Modify descriptor" 2011-06-04 RCSB DRU "Other modification" 2011-10-25 RCSB ##