data_RKP # _chem_comp.id RKP _chem_comp.name "Lambda-Ru(phen)2(dppz) complex" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 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 2011-10-18 _chem_comp.pdbx_modified_date 2013-04-17 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 743.779 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RKP _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 3U38 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 RKP RU RU RU 0 0 N N N 9.537 9.528 0.181 ? ? ? RU RKP 1 RKP C1 C1 C 0 1 Y N N 11.807 11.264 -0.869 ? ? ? C1 RKP 2 RKP N1 N1 N 0 1 Y N N 10.422 10.970 1.039 ? ? ? N1 RKP 3 RKP C2 C2 C 0 1 Y N N 11.523 9.857 -2.741 ? ? ? C2 RKP 4 RKP N2 N2 N 0 1 Y N N 11.182 10.226 -1.498 ? ? ? N2 RKP 5 RKP C3 C3 C 0 1 Y N N 12.519 10.518 -3.419 ? ? ? C3 RKP 6 RKP N3 N3 N 0 1 Y N N 14.477 13.724 -1.424 ? ? ? N3 RKP 7 RKP C4 C4 C 0 1 Y N N 13.177 11.567 -2.784 ? ? ? C4 RKP 8 RKP N4 N4 N 0 1 Y N N 13.718 14.385 1.141 ? ? ? N4 RKP 9 RKP C5 C5 C 0 1 Y N N 12.828 11.954 -1.497 ? ? ? C5 RKP 10 RKP N5 N5 N 0 1 Y N N 10.696 8.279 1.026 ? ? ? N5 RKP 11 RKP C6 C6 C 0 1 Y N N 13.471 13.024 -0.829 ? ? ? C6 RKP 12 RKP C7 C7 C 0 1 Y N N 13.090 13.367 0.486 ? ? ? C7 RKP 13 RKP C8 C8 C 0 1 Y N N 12.049 12.664 1.113 ? ? ? C8 RKP 14 RKP N8 N8 N 0 1 Y N N 8.347 8.881 1.471 ? ? ? N8 RKP 15 RKP C9 C9 C 0 1 Y N N 11.631 12.994 2.395 ? ? ? C9 RKP 16 RKP N9 N9 N 0 1 Y N N 8.310 10.781 -0.644 ? ? ? N9 RKP 17 RKP C10 C10 C 0 1 Y N N 11.422 11.627 0.434 ? ? ? C10 RKP 18 RKP C11 C11 C 0 1 Y N N 10.608 12.291 3.011 ? ? ? C11 RKP 19 RKP C12 C12 C 0 1 Y N N 10.014 11.286 2.285 ? ? ? C12 RKP 20 RKP N12 N12 N 0 1 Y N N 8.979 8.462 -1.280 ? ? ? N12 RKP 21 RKP C13 C13 C 0 1 Y N N 14.720 15.079 0.531 ? ? ? C13 RKP 22 RKP C14 C14 C 0 1 Y N N 15.362 16.117 1.183 ? ? ? C14 RKP 23 RKP C15 C15 C 0 1 Y N N 15.107 14.737 -0.770 ? ? ? C15 RKP 24 RKP C16 C16 C 0 1 Y N N 16.131 15.443 -1.377 ? ? ? C16 RKP 25 RKP C17 C17 C 0 1 Y N N 16.769 16.476 -0.709 ? ? ? C17 RKP 26 RKP C18 C18 C 0 1 Y N N 16.383 16.818 0.562 ? ? ? C18 RKP 27 RKP C19 C19 C 0 1 Y N N 10.108 7.581 2.031 ? ? ? C19 RKP 28 RKP C20 C20 C 0 1 Y N N 11.949 7.894 0.703 ? ? ? C20 RKP 29 RKP C21 C21 C 0 1 Y N N 12.633 6.915 1.457 ? ? ? C21 RKP 30 RKP C22 C22 C 0 1 Y N N 10.713 6.596 2.815 ? ? ? C22 RKP 31 RKP C23 C23 C 0 1 Y N N 9.997 5.993 3.862 ? ? ? C23 RKP 32 RKP C24 C24 C 0 1 Y N N 8.686 6.391 4.113 ? ? ? C24 RKP 33 RKP C25 C25 C 0 1 Y N N 8.093 7.379 3.308 ? ? ? C25 RKP 34 RKP C26 C26 C 0 1 Y N N 8.811 7.947 2.281 ? ? ? C26 RKP 35 RKP C27 C27 C 0 1 Y N N 6.289 8.801 2.644 ? ? ? C27 RKP 36 RKP C28 C28 C 0 1 Y N N 7.103 9.325 1.638 ? ? ? C28 RKP 37 RKP C29 C29 C 0 1 Y N N 7.681 10.261 -1.727 ? ? ? C29 RKP 38 RKP C30 C30 C 0 1 Y N N 7.909 11.999 -0.246 ? ? ? C30 RKP 39 RKP C31 C31 C 0 1 Y N N 6.966 12.719 -1.001 ? ? ? C31 RKP 40 RKP C32 C32 C 0 1 Y N N 6.734 10.915 -2.519 ? ? ? C32 RKP 41 RKP C33 C33 C 0 1 Y N N 6.190 10.279 -3.648 ? ? ? C33 RKP 42 RKP C34 C34 C 0 1 Y N N 6.606 8.996 -3.989 ? ? ? C34 RKP 43 RKP C35 C35 C 0 1 Y N N 7.554 8.352 -3.183 ? ? ? C35 RKP 44 RKP C36 C36 C 0 1 Y N N 8.064 8.986 -2.070 ? ? ? C36 RKP 45 RKP C37 C37 C 0 1 Y N N 8.950 6.501 -2.604 ? ? ? C37 RKP 46 RKP C38 C38 C 0 1 Y N N 9.417 7.230 -1.507 ? ? ? C38 RKP 47 RKP C41 C41 C 0 1 Y N N 12.033 6.240 2.524 ? ? ? C41 RKP 48 RKP C42 C42 C 0 1 Y N N 6.788 7.810 3.485 ? ? ? C42 RKP 49 RKP C43 C43 C 0 1 Y N N 6.355 12.205 -2.148 ? ? ? C43 RKP 50 RKP C44 C44 C 0 1 Y N N 7.998 7.067 -3.445 ? ? ? C44 RKP 51 RKP H2 H2 H 0 1 N N N 11.010 9.033 -3.214 ? ? ? H2 RKP 52 RKP H3 H3 H 0 1 N N N 12.786 10.229 -4.425 ? ? ? H3 RKP 53 RKP H4 H4 H 0 1 N N N 13.970 12.088 -3.300 ? ? ? H4 RKP 54 RKP H9 H9 H 0 1 N N N 12.109 13.809 2.919 ? ? ? H9 RKP 55 RKP H11 H11 H 0 1 N N N 10.291 12.522 4.017 ? ? ? H11 RKP 56 RKP H12 H12 H 0 1 N N N 9.197 10.734 2.725 ? ? ? H12 RKP 57 RKP H14 H14 H 0 1 N N N 15.064 16.383 2.186 ? ? ? H14 RKP 58 RKP H16 H16 H 0 1 N N N 16.436 15.186 -2.381 ? ? ? H16 RKP 59 RKP H17 H17 H 0 1 N N N 17.573 17.013 -1.191 ? ? ? H17 RKP 60 RKP H18 H18 H 0 1 N N N 16.873 17.631 1.077 ? ? ? H18 RKP 61 RKP H20 H20 H 0 1 N N N 12.438 8.343 -0.149 ? ? ? H20 RKP 62 RKP H21 H21 H 0 1 N N N 13.655 6.680 1.200 ? ? ? H21 RKP 63 RKP H23 H23 H 0 1 N N N 10.459 5.227 4.467 ? ? ? H23 RKP 64 RKP H24 H24 H 0 1 N N N 8.128 5.943 4.922 ? ? ? H24 RKP 65 RKP H27 H27 H 0 1 N N N 5.279 9.162 2.769 ? ? ? H27 RKP 66 RKP H28 H28 H 0 1 N N N 6.720 10.098 0.989 ? ? ? H28 RKP 67 RKP H30 H30 H 0 1 N N N 8.313 12.428 0.659 ? ? ? H30 RKP 68 RKP H31 H31 H 0 1 N N N 6.702 13.716 -0.679 ? ? ? H31 RKP 69 RKP H33 H33 H 0 1 N N N 5.450 10.786 -4.250 ? ? ? H33 RKP 70 RKP H34 H34 H 0 1 N N N 6.204 8.504 -4.862 ? ? ? H34 RKP 71 RKP H37 H37 H 0 1 N N N 9.325 5.507 -2.797 ? ? ? H37 RKP 72 RKP H38 H38 H 0 1 N N N 10.140 6.787 -0.838 ? ? ? H38 RKP 73 RKP H41 H41 H 0 1 N N N 12.559 5.486 3.091 ? ? ? H41 RKP 74 RKP H42 H42 H 0 1 N N N 6.169 7.385 4.261 ? ? ? H42 RKP 75 RKP H43 H43 H 0 1 N N N 5.632 12.773 -2.714 ? ? ? H43 RKP 76 RKP H44 H44 H 0 1 N N N 7.612 6.514 -4.288 ? ? ? H44 RKP 77 # # 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 RKP C1 N2 SING Y N 1 RKP C1 C5 DOUB Y N 2 RKP C1 C10 SING Y N 3 RKP N1 C10 SING Y N 4 RKP N1 C12 DOUB Y N 5 RKP C2 N2 DOUB Y N 6 RKP C2 C3 SING Y N 7 RKP C3 C4 DOUB Y N 8 RKP N3 C6 SING Y N 9 RKP N3 C15 DOUB Y N 10 RKP C4 C5 SING Y N 11 RKP N4 C7 SING Y N 12 RKP N4 C13 DOUB Y N 13 RKP C5 C6 SING Y N 14 RKP N5 C19 SING Y N 15 RKP N5 C20 DOUB Y N 16 RKP C6 C7 DOUB Y N 17 RKP C7 C8 SING Y N 18 RKP C8 C9 SING Y N 19 RKP C8 C10 DOUB Y N 20 RKP N8 C26 SING Y N 21 RKP N8 C28 DOUB Y N 22 RKP C9 C11 DOUB Y N 23 RKP N9 C29 SING Y N 24 RKP N9 C30 DOUB Y N 25 RKP C11 C12 SING Y N 26 RKP N12 C36 SING Y N 27 RKP N12 C38 DOUB Y N 28 RKP C13 C14 SING Y N 29 RKP C13 C15 SING Y N 30 RKP C14 C18 DOUB Y N 31 RKP C15 C16 SING Y N 32 RKP C16 C17 DOUB Y N 33 RKP C17 C18 SING Y N 34 RKP C19 C22 DOUB Y N 35 RKP C19 C26 SING Y N 36 RKP C20 C21 SING Y N 37 RKP C21 C41 DOUB Y N 38 RKP C22 C23 SING Y N 39 RKP C22 C41 SING Y N 40 RKP C23 C24 DOUB Y N 41 RKP C24 C25 SING Y N 42 RKP C25 C26 DOUB Y N 43 RKP C25 C42 SING Y N 44 RKP C27 C28 SING Y N 45 RKP C27 C42 DOUB Y N 46 RKP C29 C32 DOUB Y N 47 RKP C29 C36 SING Y N 48 RKP C30 C31 SING Y N 49 RKP C31 C43 DOUB Y N 50 RKP C32 C33 SING Y N 51 RKP C32 C43 SING Y N 52 RKP C33 C34 DOUB Y N 53 RKP C34 C35 SING Y N 54 RKP C35 C36 DOUB Y N 55 RKP C35 C44 SING Y N 56 RKP C37 C38 SING Y N 57 RKP C37 C44 DOUB Y N 58 RKP C2 H2 SING N N 59 RKP C3 H3 SING N N 60 RKP C4 H4 SING N N 61 RKP C9 H9 SING N N 62 RKP C11 H11 SING N N 63 RKP C12 H12 SING N N 64 RKP C14 H14 SING N N 65 RKP C16 H16 SING N N 66 RKP C17 H17 SING N N 67 RKP C18 H18 SING N N 68 RKP C20 H20 SING N N 69 RKP C21 H21 SING N N 70 RKP C23 H23 SING N N 71 RKP C24 H24 SING N N 72 RKP C27 H27 SING N N 73 RKP C28 H28 SING N N 74 RKP C30 H30 SING N N 75 RKP C31 H31 SING N N 76 RKP C33 H33 SING N N 77 RKP C34 H34 SING N N 78 RKP C37 H37 SING N N 79 RKP C38 H38 SING N N 80 RKP C41 H41 SING N N 81 RKP C42 H42 SING N N 82 RKP C43 H43 SING N N 83 RKP C44 H44 SING N N 84 RKP RU N1 SING N N 85 RKP RU N2 SING N N 86 RKP RU N5 SING N N 87 RKP RU N8 SING N N 88 RKP RU N9 SING N N 89 RKP RU N12 SING N N 90 # # 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 RKP SMILES ACDLabs 12.01 "n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13" RKP InChI InChI 1.03 "InChI=1S/C18H10N4.2C12H8N2.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*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-10H;2*1-8H;" RKP InChIKey InChI 1.03 OYSRBLHMGIHFCB-UHFFFAOYSA-N RKP SMILES_CANONICAL CACTVS 3.370 "[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13" RKP SMILES CACTVS 3.370 "[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13" RKP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81" RKP SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81" # _pdbx_chem_comp_identifier.comp_id RKP _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 "(dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]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 RKP "Create component" 2011-10-18 PDBJ RKP "Modify model coordinates code" 2011-10-19 PDBJ RKP "Modify name" 2013-04-17 PDBJ ##