data_2J0 # _chem_comp.id 2J0 _chem_comp.name "(10-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H24 N12 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2013-10-24 _chem_comp.pdbx_modified_date 2014-09-19 _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 761.758 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2J0 _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 4MJ9 _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 2J0 C14 C14 C 0 1 Y N N -7.391 16.101 13.783 ? ? ? C14 2J0 1 2J0 C13 C13 C 0 1 Y N N -6.075 16.365 14.171 ? ? ? C13 2J0 2 2J0 N4 N4 N 0 1 Y N N -5.434 15.480 14.966 ? ? ? N4 2J0 3 2J0 C7 C7 C 0 1 Y N N -4.160 15.749 15.353 ? ? ? C7 2J0 4 2J0 C8 C8 C 0 1 Y N N -3.459 14.835 16.190 ? ? ? C8 2J0 5 2J0 C9 C9 C 0 1 Y N N -4.017 13.646 16.653 ? ? ? C9 2J0 6 2J0 C11 C11 C 0 1 Y N N -3.284 12.804 17.472 ? ? ? C11 2J0 7 2J0 C12 C12 C 0 1 Y N N -1.968 13.158 17.837 ? ? ? C12 2J0 8 2J0 C10 C10 C 0 1 Y N N -2.136 15.120 16.591 ? ? ? C10 2J0 9 2J0 N1 N1 N 0 1 Y N N -1.392 14.342 17.512 ? ? ? N1 2J0 10 2J0 C18 C18 C 0 1 Y N N -8.050 17.000 12.951 ? ? ? C18 2J0 11 2J0 C17 C17 C 0 1 Y N N -7.428 18.172 12.517 ? ? ? C17 2J0 12 2J0 C16 C16 C 0 1 Y N N -6.131 18.458 12.903 ? ? ? C16 2J0 13 2J0 C15 C15 C 0 1 Y N N -5.455 17.555 13.738 ? ? ? C15 2J0 14 2J0 N3 N3 N 0 1 Y N N -4.191 17.835 14.120 ? ? ? N3 2J0 15 2J0 C6 C6 C 0 1 Y N N -3.529 16.959 14.919 ? ? ? C6 2J0 16 2J0 C5 C5 C 0 1 Y N N -2.182 17.225 15.314 ? ? ? C5 2J0 17 2J0 C1 C1 C 0 1 Y N N -1.499 16.299 16.146 ? ? ? C1 2J0 18 2J0 C4 C4 C 0 1 Y N N -1.500 18.374 14.907 ? ? ? C4 2J0 19 2J0 C3 C3 C 0 1 Y N N -0.191 18.545 15.336 ? ? ? C3 2J0 20 2J0 C2 C2 C 0 1 Y N N 0.435 17.587 16.155 ? ? ? C2 2J0 21 2J0 N2 N2 N 0 1 Y N N -0.143 16.421 16.510 ? ? ? N2 2J0 22 2J0 RU RU RU 2 0 N N N 0.484 14.985 17.747 ? ? ? RU 2J0 23 2J0 N12 N12 N 0 1 Y N N 2.388 15.625 17.845 ? ? ? N12 2J0 24 2J0 C36 C36 C 0 1 Y N N 3.184 15.032 16.831 ? ? ? C36 2J0 25 2J0 C38 C38 C 0 1 Y N N 3.036 16.549 18.546 ? ? ? C38 2J0 26 2J0 N5 N5 N 0 1 Y N N -0.092 15.983 19.357 ? ? ? N5 2J0 27 2J0 C20 C20 C 0 1 Y N N -0.492 17.252 19.617 ? ? ? C20 2J0 28 2J0 C21 C21 C 0 1 Y N N -0.797 17.702 20.919 ? ? ? C21 2J0 29 2J0 N6 N6 N 0 1 Y N N -0.637 16.963 22.016 ? ? ? N6 2J0 30 2J0 C19 C19 C 0 1 Y N N 0.144 15.248 20.538 ? ? ? C19 2J0 31 2J0 C22 C22 C 0 1 Y N N -0.156 15.710 21.853 ? ? ? C22 2J0 32 2J0 C23 C23 C 0 1 Y N N 0.052 14.890 22.971 ? ? ? C23 2J0 33 2J0 C24 C24 C 0 1 Y N N 0.573 13.604 22.819 ? ? ? C24 2J0 34 2J0 C25 C25 C 0 1 Y N N 0.903 13.133 21.521 ? ? ? C25 2J0 35 2J0 N7 N7 N 0 1 Y N N 1.426 11.897 21.342 ? ? ? N7 2J0 36 2J0 C27 C27 C 0 1 Y N N 1.676 11.493 20.081 ? ? ? C27 2J0 37 2J0 C28 C28 C 0 1 Y N N 1.423 12.315 18.951 ? ? ? C28 2J0 38 2J0 C26 C26 C 0 1 Y N N 0.663 13.945 20.379 ? ? ? C26 2J0 39 2J0 N8 N8 N 0 1 Y N N 1.002 13.568 19.055 ? ? ? N8 2J0 40 2J0 N9 N9 N 0 1 Y N N 1.170 13.941 16.173 ? ? ? N9 2J0 41 2J0 C29 C29 C 0 1 Y N N 2.551 14.105 15.988 ? ? ? C29 2J0 42 2J0 C30 C30 C 0 1 Y N N 0.628 13.018 15.376 ? ? ? C30 2J0 43 2J0 C31 C31 C 0 1 Y N N 1.370 12.329 14.381 ? ? ? C31 2J0 44 2J0 N10 N10 N 0 1 Y N N 2.685 12.517 14.170 ? ? ? N10 2J0 45 2J0 C32 C32 C 0 1 Y N N 3.291 13.417 14.996 ? ? ? C32 2J0 46 2J0 C33 C33 C 0 1 Y N N 4.673 13.684 14.862 ? ? ? C33 2J0 47 2J0 C34 C34 C 0 1 Y N N 5.289 14.600 15.692 ? ? ? C34 2J0 48 2J0 C35 C35 C 0 1 Y N N 4.570 15.294 16.670 ? ? ? C35 2J0 49 2J0 N11 N11 N 0 1 Y N N 5.177 16.210 17.467 ? ? ? N11 2J0 50 2J0 C37 C37 C 0 1 Y N N 4.411 16.822 18.375 ? ? ? C37 2J0 51 2J0 C39 C39 C 0 1 N N N -8.067 14.839 14.247 ? ? ? C39 2J0 52 2J0 H9 H9 H 0 1 N N N -5.025 13.380 16.372 ? ? ? H9 2J0 53 2J0 H11 H11 H 0 1 N N N -3.717 11.881 17.829 ? ? ? H11 2J0 54 2J0 H12 H12 H 0 1 N N N -1.388 12.447 18.406 ? ? ? H12 2J0 55 2J0 H18 H18 H 0 1 N N N -9.061 16.788 12.635 ? ? ? H18 2J0 56 2J0 H17 H17 H 0 1 N N N -7.962 18.859 11.877 ? ? ? H17 2J0 57 2J0 H16 H16 H 0 1 N N N -5.646 19.362 12.567 ? ? ? H16 2J0 58 2J0 H4 H4 H 0 1 N N N -1.978 19.109 14.276 ? ? ? H4 2J0 59 2J0 H3 H3 H 0 1 N N N 0.356 19.427 15.037 ? ? ? H3 2J0 60 2J0 H2 H2 H 0 1 N N N 1.430 17.796 16.518 ? ? ? H2 2J0 61 2J0 H38 H38 H 0 1 N N N 2.486 17.118 19.281 ? ? ? H38 2J0 62 2J0 H20 H20 H 0 1 N N N -0.581 17.946 18.795 ? ? ? H20 2J0 63 2J0 H21 H21 H 0 1 N N N -1.183 18.704 21.033 ? ? ? H21 2J0 64 2J0 H23 H23 H 0 1 N N N -0.193 15.256 23.957 ? ? ? H23 2J0 65 2J0 H24 H24 H 0 1 N N N 0.724 12.972 23.682 ? ? ? H24 2J0 66 2J0 H27 H27 H 0 1 N N N 2.085 10.506 19.924 ? ? ? H27 2J0 67 2J0 H28 H28 H 0 1 N N N 1.580 11.902 17.965 ? ? ? H28 2J0 68 2J0 H30 H30 H 0 1 N N N -0.420 12.785 15.493 ? ? ? H30 2J0 69 2J0 H31 H31 H 0 1 N N N 0.850 11.615 13.760 ? ? ? H31 2J0 70 2J0 H33 H33 H 0 1 N N N 5.249 13.169 14.107 ? ? ? H33 2J0 71 2J0 H34 H34 H 0 1 N N N 6.348 14.784 15.583 ? ? ? H34 2J0 72 2J0 H37 H37 H 0 1 N N N 4.868 17.565 19.012 ? ? ? H37 2J0 73 2J0 H392 H392 H 0 0 N N N -7.876 14.033 13.524 ? ? ? H392 2J0 74 2J0 H39 H39 H 0 1 N N N -7.669 14.551 15.231 ? ? ? H39 2J0 75 2J0 H391 H391 H 0 0 N N N -9.151 15.011 14.326 ? ? ? H391 2J0 76 # # 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 2J0 C17 C16 DOUB Y N 1 2J0 C17 C18 SING Y N 2 2J0 C16 C15 SING Y N 3 2J0 C18 C14 DOUB Y N 4 2J0 C15 N3 DOUB Y N 5 2J0 C15 C13 SING Y N 6 2J0 C14 C13 SING Y N 7 2J0 C14 C39 SING N N 8 2J0 N3 C6 SING Y N 9 2J0 N10 C31 DOUB Y N 10 2J0 N10 C32 SING Y N 11 2J0 C13 N4 DOUB Y N 12 2J0 C31 C30 SING Y N 13 2J0 C33 C32 DOUB Y N 14 2J0 C33 C34 SING Y N 15 2J0 C4 C5 DOUB Y N 16 2J0 C4 C3 SING Y N 17 2J0 C6 C5 SING Y N 18 2J0 C6 C7 DOUB Y N 19 2J0 N4 C7 SING Y N 20 2J0 C32 C29 SING Y N 21 2J0 C5 C1 SING Y N 22 2J0 C3 C2 DOUB Y N 23 2J0 C7 C8 SING Y N 24 2J0 C30 N9 DOUB Y N 25 2J0 C34 C35 DOUB Y N 26 2J0 C29 N9 SING Y N 27 2J0 C29 C36 DOUB Y N 28 2J0 C1 N2 DOUB Y N 29 2J0 C1 C10 SING Y N 30 2J0 C2 N2 SING Y N 31 2J0 N9 RU SING N N 32 2J0 C8 C10 DOUB Y N 33 2J0 C8 C9 SING Y N 34 2J0 N2 RU SING N N 35 2J0 C10 N1 SING Y N 36 2J0 C9 C11 DOUB Y N 37 2J0 C35 C36 SING Y N 38 2J0 C35 N11 SING Y N 39 2J0 C36 N12 SING Y N 40 2J0 N11 C37 DOUB Y N 41 2J0 C11 C12 SING Y N 42 2J0 N1 RU SING N N 43 2J0 N1 C12 DOUB Y N 44 2J0 RU N12 SING N N 45 2J0 RU N8 SING N N 46 2J0 RU N5 SING N N 47 2J0 N12 C38 DOUB Y N 48 2J0 C37 C38 SING Y N 49 2J0 C28 N8 DOUB Y N 50 2J0 C28 C27 SING Y N 51 2J0 N8 C26 SING Y N 52 2J0 N5 C20 DOUB Y N 53 2J0 N5 C19 SING Y N 54 2J0 C20 C21 SING Y N 55 2J0 C27 N7 DOUB Y N 56 2J0 C26 C19 DOUB Y N 57 2J0 C26 C25 SING Y N 58 2J0 C19 C22 SING Y N 59 2J0 C21 N6 DOUB Y N 60 2J0 N7 C25 SING Y N 61 2J0 C25 C24 DOUB Y N 62 2J0 C22 N6 SING Y N 63 2J0 C22 C23 DOUB Y N 64 2J0 C24 C23 SING Y N 65 2J0 C9 H9 SING N N 66 2J0 C11 H11 SING N N 67 2J0 C12 H12 SING N N 68 2J0 C18 H18 SING N N 69 2J0 C17 H17 SING N N 70 2J0 C16 H16 SING N N 71 2J0 C4 H4 SING N N 72 2J0 C3 H3 SING N N 73 2J0 C2 H2 SING N N 74 2J0 C38 H38 SING N N 75 2J0 C20 H20 SING N N 76 2J0 C21 H21 SING N N 77 2J0 C23 H23 SING N N 78 2J0 C24 H24 SING N N 79 2J0 C27 H27 SING N N 80 2J0 C28 H28 SING N N 81 2J0 C30 H30 SING N N 82 2J0 C31 H31 SING N N 83 2J0 C33 H33 SING N N 84 2J0 C34 H34 SING N N 85 2J0 C37 H37 SING N N 86 2J0 C39 H392 SING N N 87 2J0 C39 H39 SING N N 88 2J0 C39 H391 SING N N 89 # # 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 2J0 InChI InChI 1.03 "InChI=1S/C19H12N4.2C10H6N4.Ru/c1-11-5-2-8-14-15(11)23-19-13-7-4-10-21-17(13)16-12(18(19)22-14)6-3-9-20-16;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h2-10H,1H3;2*1-6H;/q;;;+2" 2J0 InChIKey InChI 1.03 SUPGJTRQQWHNCH-UHFFFAOYSA-N 2J0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1nc3c(n2)C4=CC=C[N]5=C4C6=C3C=CC=[N]6[Ru+2]578([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81" 2J0 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1nc3c(n2)C4=CC=C[N]5=C4C6=C3C=CC=[N]6[Ru+2]578([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81" # _pdbx_chem_comp_identifier.comp_id 2J0 _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 "(10-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]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 2J0 "Create component" 2013-10-24 RCSB 2J0 "Initial release" 2014-09-24 RCSB ##