data_LRU # _chem_comp.id LRU _chem_comp.name "LAMBDA-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 2001-10-02 _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 LRU _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 LRU RU RU RU 2 0 N N N 18.916 11.183 16.859 ? ? ? RU LRU 1 LRU N2 N2 N 0 1 Y N N 18.860 13.164 17.468 ? ? ? N2 LRU 2 LRU C3 C3 C 0 1 Y N N 17.942 14.070 17.060 ? ? ? C3 LRU 3 LRU C4 C4 C 0 1 Y N N 17.943 15.387 17.515 ? ? ? C4 LRU 4 LRU C5 C5 C 0 1 Y N N 18.931 15.745 18.408 ? ? ? C5 LRU 5 LRU C6 C6 C 0 1 Y N N 19.860 14.835 18.824 ? ? ? C6 LRU 6 LRU C7 C7 C 0 1 Y N N 19.832 13.524 18.338 ? ? ? C7 LRU 7 LRU C8 C8 C 0 1 Y N N 20.757 12.456 18.690 ? ? ? C8 LRU 8 LRU C9 C9 C 0 1 Y N N 21.793 12.638 19.567 ? ? ? C9 LRU 9 LRU C10 C10 C 0 1 Y N N 22.639 11.584 19.849 ? ? ? C10 LRU 10 LRU C11 C11 C 0 1 Y N N 22.403 10.351 19.240 ? ? ? C11 LRU 11 LRU C12 C12 C 0 1 Y N N 21.362 10.210 18.374 ? ? ? C12 LRU 12 LRU N13 N13 N 0 1 Y N N 20.547 11.253 18.100 ? ? ? N13 LRU 13 LRU N26 N26 N 0 1 Y N N 17.767 10.385 18.434 ? ? ? N26 LRU 14 LRU C27 C27 C 0 1 Y N N 17.181 11.086 19.449 ? ? ? C27 LRU 15 LRU C28 C28 C 0 1 Y N N 16.444 10.461 20.496 ? ? ? C28 LRU 16 LRU C29 C29 C 0 1 Y N N 16.293 9.060 20.489 ? ? ? C29 LRU 17 LRU C30 C30 C 0 1 Y N N 16.885 8.363 19.458 ? ? ? C30 LRU 18 LRU C31 C31 C 0 1 Y N N 17.614 9.027 18.428 ? ? ? C31 LRU 19 LRU C32 C32 C 0 1 Y N N 18.267 8.350 17.317 ? ? ? C32 LRU 20 LRU C33 C33 C 0 1 Y N N 18.209 6.959 17.171 ? ? ? C33 LRU 21 LRU C34 C34 C 0 1 Y N N 18.833 6.371 16.108 ? ? ? C34 LRU 22 LRU C35 C35 C 0 1 Y N N 19.523 7.155 15.201 ? ? ? C35 LRU 23 LRU C36 C36 C 0 1 Y N N 19.564 8.533 15.378 ? ? ? C36 LRU 24 LRU N37 N37 N 0 1 Y N N 18.941 9.137 16.440 ? ? ? N37 LRU 25 LRU CG CG C 0 1 Y N N 19.830 12.806 14.357 ? ? ? CG LRU 26 LRU CD2 CD2 C 0 1 Y N N 20.941 13.015 13.618 ? ? ? CD2 LRU 27 LRU ND1 ND1 N 0 1 Y N N 20.001 11.733 15.203 ? ? ? ND1 LRU 28 LRU CE1 CE1 C 0 1 Y N N 21.230 11.333 14.936 ? ? ? CE1 LRU 29 LRU NE2 NE2 N 0 1 Y N N 21.834 12.052 14.008 ? ? ? NE2 LRU 30 LRU H1 H1 H 0 1 N N N 17.182 13.762 16.357 ? ? ? H1 LRU 31 LRU H2 H2 H 0 1 N N N 17.201 16.098 17.182 ? ? ? H2 LRU 32 LRU H3 H3 H 0 1 N N N 18.970 16.757 18.783 ? ? ? H3 LRU 33 LRU H4 H4 H 0 1 N N N 20.621 15.129 19.532 ? ? ? H4 LRU 34 LRU H5 H5 H 0 1 N N N 21.947 13.599 20.035 ? ? ? H5 LRU 35 LRU H6 H6 H 0 1 N N N 23.469 11.712 20.529 ? ? ? H6 LRU 36 LRU H7 H7 H 0 1 N N N 23.045 9.510 19.455 ? ? ? H7 LRU 37 LRU H8 H8 H 0 1 N N N 21.186 9.255 17.901 ? ? ? H8 LRU 38 LRU H9 H9 H 0 1 N N N 17.281 12.161 19.458 ? ? ? H9 LRU 39 LRU H10 H10 H 0 1 N N N 16.006 11.054 21.286 ? ? ? H10 LRU 40 LRU H11 H11 H 0 1 N N N 15.735 8.552 21.262 ? ? ? H11 LRU 41 LRU H12 H12 H 0 1 N N N 16.795 7.287 19.429 ? ? ? H12 LRU 42 LRU H13 H13 H 0 1 N N N 17.676 6.357 17.892 ? ? ? H13 LRU 43 LRU H14 H14 H 0 1 N N N 18.788 5.300 15.976 ? ? ? H14 LRU 44 LRU H15 H15 H 0 1 N N N 20.026 6.700 14.361 ? ? ? H15 LRU 45 LRU H16 H16 H 0 1 N N N 20.098 9.142 14.663 ? ? ? H16 LRU 46 LRU H17 H17 H 0 1 N N N 18.930 13.400 14.293 ? ? ? H17 LRU 47 LRU H18 H18 H 0 1 N N N 21.094 13.782 12.874 ? ? ? H18 LRU 48 LRU H19 H19 H 0 1 N N N 21.698 10.495 15.431 ? ? ? H19 LRU 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 LRU CD2 NE2 SING Y N 1 LRU CD2 CG DOUB Y N 2 LRU NE2 CE1 DOUB Y N 3 LRU CG ND1 SING Y N 4 LRU CE1 ND1 SING Y N 5 LRU C35 C36 DOUB Y N 6 LRU C35 C34 SING Y N 7 LRU ND1 RU SING N N 8 LRU C36 N37 SING Y N 9 LRU C34 C33 DOUB Y N 10 LRU N37 RU SING N N 11 LRU N37 C32 DOUB Y N 12 LRU RU N2 SING N N 13 LRU RU N13 SING N N 14 LRU RU N26 SING N N 15 LRU C3 N2 DOUB Y N 16 LRU C3 C4 SING Y N 17 LRU C33 C32 SING Y N 18 LRU C32 C31 SING N N 19 LRU N2 C7 SING Y N 20 LRU C4 C5 DOUB Y N 21 LRU N13 C12 DOUB Y N 22 LRU N13 C8 SING Y N 23 LRU C7 C8 SING N N 24 LRU C7 C6 DOUB Y N 25 LRU C12 C11 SING Y N 26 LRU C5 C6 SING Y N 27 LRU C31 N26 DOUB Y N 28 LRU C31 C30 SING Y N 29 LRU N26 C27 SING Y N 30 LRU C8 C9 DOUB Y N 31 LRU C11 C10 DOUB Y N 32 LRU C27 C28 DOUB Y N 33 LRU C30 C29 DOUB Y N 34 LRU C9 C10 SING Y N 35 LRU C29 C28 SING Y N 36 LRU C3 H1 SING N N 37 LRU C4 H2 SING N N 38 LRU C5 H3 SING N N 39 LRU C6 H4 SING N N 40 LRU C9 H5 SING N N 41 LRU C10 H6 SING N N 42 LRU C11 H7 SING N N 43 LRU C12 H8 SING N N 44 LRU C27 H9 SING N N 45 LRU C28 H10 SING N N 46 LRU C29 H11 SING N N 47 LRU C30 H12 SING N N 48 LRU C33 H13 SING N N 49 LRU C34 H14 SING N N 50 LRU C35 H15 SING N N 51 LRU C36 H16 SING N N 52 LRU CG H17 SING N N 53 LRU CD2 H18 SING N N 54 LRU 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 LRU SMILES ACDLabs 12.01 "n1ccn(c1)[Ru+2]73(n4c(c2ccccn23)cccc4)n5ccccc5c6ccccn67" LRU 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" LRU InChIKey InChI 1.03 ZSRBWSVKDUMHBO-UHFFFAOYSA-N LRU SMILES_CANONICAL CACTVS 3.370 "[Ru++]|1|2(|n3ccccc3c4ccccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7" LRU SMILES CACTVS 3.370 "[Ru++]|1|2(|n3ccccc3c4ccccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7" LRU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cn(cn1)[Ru+2]23([N]4=C(C=CC=C4)C5=[N]2C=CC=C5)[N]6=CC=CC=C6C7=CC=CC=[N]37" LRU SMILES "OpenEye OEToolkits" 1.7.2 "c1cn(cn1)[Ru+2]23([N]4=C(C=CC=C4)C5=[N]2C=CC=C5)[N]6=CC=CC=C6C7=CC=CC=[N]37" # _pdbx_chem_comp_identifier.comp_id LRU _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 LRU "Create component" 2001-10-02 RCSB LRU "Modify descriptor" 2011-06-04 RCSB LRU "Other modification" 2011-10-25 RCSB ##