data_RKM # _chem_comp.id RKM _chem_comp.name "(11-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" _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 0 _chem_comp.pdbx_initial_date 2014-11-25 _chem_comp.pdbx_modified_date 2015-05-08 _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 RKM _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 4X18 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 RKM C14 C1 C 0 1 Y N N 5.347 28.477 6.118 ? ? ? C14 RKM 1 RKM C13 C2 C 0 1 Y N N 5.058 27.195 5.703 ? ? ? C13 RKM 2 RKM N4 N1 N 0 1 Y N N 5.915 26.526 4.940 ? ? ? N4 RKM 3 RKM C7 C3 C 0 1 Y N N 5.590 25.265 4.550 ? ? ? C7 RKM 4 RKM C8 C4 C 0 1 Y N N 6.470 24.527 3.720 ? ? ? C8 RKM 5 RKM C9 C5 C 0 1 Y N N 7.681 25.062 3.270 ? ? ? C9 RKM 6 RKM C11 C6 C 0 1 Y N N 8.478 24.284 2.444 ? ? ? C11 RKM 7 RKM C12 C7 C 0 1 Y N N 8.098 23.020 2.069 ? ? ? C12 RKM 8 RKM C10 C8 C 0 1 Y N N 6.128 23.214 3.332 ? ? ? C10 RKM 9 RKM N1 N2 N 0 1 Y N N 6.904 22.491 2.445 ? ? ? N1 RKM 10 RKM C18 C9 C 0 1 Y N N 4.453 29.132 6.933 ? ? ? C18 RKM 11 RKM C17 C10 C 0 1 Y N N 3.234 28.593 7.332 ? ? ? C17 RKM 12 RKM C16 C11 C 0 1 Y N N 2.905 27.327 6.947 ? ? ? C16 RKM 13 RKM C15 C12 C 0 1 Y N N 3.803 26.630 6.135 ? ? ? C15 RKM 14 RKM N3 N3 N 0 1 Y N N 3.491 25.381 5.718 ? ? ? N3 RKM 15 RKM C6 C13 C 0 1 Y N N 4.343 24.691 4.959 ? ? ? C6 RKM 16 RKM C5 C14 C 0 1 Y N N 4.006 23.330 4.554 ? ? ? C5 RKM 17 RKM C1 C15 C 0 1 Y N N 4.908 22.634 3.749 ? ? ? C1 RKM 18 RKM C4 C16 C 0 1 Y N N 2.841 22.688 4.938 ? ? ? C4 RKM 19 RKM C3 C17 C 0 1 Y N N 2.606 21.377 4.523 ? ? ? C3 RKM 20 RKM C2 C18 C 0 1 Y N N 3.554 20.743 3.757 ? ? ? C2 RKM 21 RKM N2 N4 N 0 1 Y N N 4.735 21.307 3.390 ? ? ? N2 RKM 22 RKM RU RU1 RU 0 0 N N N 6.202 20.590 2.170 ? ? ? RU RKM 23 RKM N12 N5 N 0 1 Y N N 5.520 18.650 2.117 ? ? ? N12 RKM 24 RKM C36 C19 C 0 1 Y N N 6.120 17.864 3.092 ? ? ? C36 RKM 25 RKM C38 C20 C 0 1 Y N N 4.632 18.026 1.383 ? ? ? C38 RKM 26 RKM N5 N6 N 0 1 Y N N 5.227 21.138 0.514 ? ? ? N5 RKM 27 RKM C20 C21 C 0 1 Y N N 3.988 21.508 0.190 ? ? ? C20 RKM 28 RKM C21 C22 C 0 1 Y N N 3.558 21.838 -1.110 ? ? ? C21 RKM 29 RKM N6 N7 N 0 1 Y N N 4.316 21.677 -2.168 ? ? ? N6 RKM 30 RKM C19 C23 C 0 1 Y N N 5.976 20.904 -0.626 ? ? ? C19 RKM 31 RKM C22 C24 C 0 1 Y N N 5.567 21.238 -1.969 ? ? ? C22 RKM 32 RKM C23 C25 C 0 1 Y N N 6.462 21.023 -3.036 ? ? ? C23 RKM 33 RKM C24 C26 C 0 1 Y N N 7.707 20.498 -2.856 ? ? ? C24 RKM 34 RKM C25 C27 C 0 1 Y N N 8.105 20.149 -1.554 ? ? ? C25 RKM 35 RKM N7 N8 N 0 1 Y N N 9.362 19.622 -1.357 ? ? ? N7 RKM 36 RKM C27 C28 C 0 1 Y N N 9.738 19.358 -0.106 ? ? ? C27 RKM 37 RKM C28 C29 C 0 1 Y N N 8.873 19.626 0.983 ? ? ? C28 RKM 38 RKM C26 C30 C 0 1 Y N N 7.266 20.403 -0.428 ? ? ? C26 RKM 39 RKM N8 N9 N 0 1 Y N N 7.646 20.062 0.856 ? ? ? N8 RKM 40 RKM N9 N10 N 0 1 Y N N 7.235 19.884 3.759 ? ? ? N9 RKM 41 RKM C29 C31 C 0 1 Y N N 7.049 18.523 3.939 ? ? ? C29 RKM 42 RKM C30 C32 C 0 1 Y N N 8.135 20.433 4.556 ? ? ? C30 RKM 43 RKM C31 C33 C 0 1 Y N N 8.786 19.733 5.579 ? ? ? C31 RKM 44 RKM N10 N11 N 0 1 Y N N 8.616 18.427 5.797 ? ? ? N10 RKM 45 RKM C32 C34 C 0 1 Y N N 7.736 17.815 4.975 ? ? ? C32 RKM 46 RKM C33 C35 C 0 1 Y N N 7.482 16.423 5.085 ? ? ? C33 RKM 47 RKM C34 C36 C 0 1 Y N N 6.585 15.809 4.240 ? ? ? C34 RKM 48 RKM C35 C37 C 0 1 Y N N 5.864 16.517 3.254 ? ? ? C35 RKM 49 RKM N11 N12 N 0 1 Y N N 4.966 15.892 2.437 ? ? ? N11 RKM 50 RKM C37 C38 C 0 1 Y N N 4.381 16.653 1.537 ? ? ? C37 RKM 51 RKM C39 C39 C 0 1 N N N 2.243 29.320 8.265 ? ? ? C39 RKM 52 RKM H14 H1 H 0 1 N N N 6.262 28.960 5.808 ? ? ? H14 RKM 53 RKM H9 H2 H 0 1 N N N 7.988 26.056 3.559 ? ? ? H9 RKM 54 RKM H11 H3 H 0 1 N N N 9.417 24.681 2.088 ? ? ? H11 RKM 55 RKM H12 H4 H 0 1 N N N 8.766 22.430 1.459 ? ? ? H12 RKM 56 RKM H18 H5 H 0 1 N N N 4.712 30.120 7.283 ? ? ? H18 RKM 57 RKM H16 H6 H 0 1 N N N 1.976 26.875 7.261 ? ? ? H16 RKM 58 RKM H4 H7 H 0 1 N N N 2.118 23.200 5.556 ? ? ? H4 RKM 59 RKM H3 H8 H 0 1 N N N 1.694 20.869 4.799 ? ? ? H3 RKM 60 RKM H2 H9 H 0 1 N N N 3.348 19.736 3.426 ? ? ? H2 RKM 61 RKM H38 H10 H 0 1 N N N 4.079 18.582 0.640 ? ? ? H38 RKM 62 RKM H20 H11 H 0 1 N N N 3.258 21.559 0.985 ? ? ? H20 RKM 63 RKM H21 H12 H 0 1 N N N 2.564 22.240 -1.241 ? ? ? H21 RKM 64 RKM H23 H13 H 0 1 N N N 6.149 21.285 -4.036 ? ? ? H23 RKM 65 RKM H24 H14 H 0 1 N N N 8.372 20.354 -3.694 ? ? ? H24 RKM 66 RKM H27 H15 H 0 1 N N N 10.714 18.935 0.080 ? ? ? H27 RKM 67 RKM H28 H16 H 0 1 N N N 9.250 19.460 1.981 ? ? ? H28 RKM 68 RKM H30 H17 H 0 1 N N N 8.381 21.475 4.411 ? ? ? H30 RKM 69 RKM H31 H18 H 0 1 N N N 9.460 20.277 6.224 ? ? ? H31 RKM 70 RKM H33 H19 H 0 1 N N N 7.996 15.842 5.836 ? ? ? H33 RKM 71 RKM H34 H20 H 0 1 N N N 6.427 14.745 4.335 ? ? ? H34 RKM 72 RKM H37 H21 H 0 1 N N N 3.663 16.193 0.875 ? ? ? H37 RKM 73 RKM H391 H22 H 0 0 N N N 1.525 29.895 7.662 ? ? ? H391 RKM 74 RKM H39 H23 H 0 1 N N N 1.701 28.580 8.872 ? ? ? H39 RKM 75 RKM H392 H24 H 0 0 N N N 2.796 30.003 8.927 ? ? ? H392 RKM 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 RKM C23 C24 DOUB Y N 1 RKM C23 C22 SING Y N 2 RKM C24 C25 SING Y N 3 RKM N6 C22 SING Y N 4 RKM N6 C21 DOUB Y N 5 RKM C22 C19 DOUB Y N 6 RKM C25 N7 SING Y N 7 RKM C25 C26 DOUB Y N 8 RKM N7 C27 DOUB Y N 9 RKM C21 C20 SING Y N 10 RKM C19 C26 SING Y N 11 RKM C19 N5 SING Y N 12 RKM C26 N8 SING Y N 13 RKM C27 C28 SING Y N 14 RKM C20 N5 DOUB Y N 15 RKM N5 RU SING N N 16 RKM N8 C28 DOUB Y N 17 RKM N8 RU SING N N 18 RKM C38 C37 SING Y N 19 RKM C38 N12 DOUB Y N 20 RKM C37 N11 DOUB Y N 21 RKM C12 C11 SING Y N 22 RKM C12 N1 DOUB Y N 23 RKM N12 RU SING N N 24 RKM N12 C36 SING Y N 25 RKM RU N1 SING N N 26 RKM RU N2 SING N N 27 RKM RU N9 SING N N 28 RKM N11 C35 SING Y N 29 RKM C11 C9 DOUB Y N 30 RKM N1 C10 SING Y N 31 RKM C36 C35 DOUB Y N 32 RKM C36 C29 SING Y N 33 RKM C35 C34 SING Y N 34 RKM C9 C8 SING Y N 35 RKM C10 C8 DOUB Y N 36 RKM C10 C1 SING Y N 37 RKM N2 C1 SING Y N 38 RKM N2 C2 DOUB Y N 39 RKM C8 C7 SING Y N 40 RKM C1 C5 DOUB Y N 41 RKM C2 C3 SING Y N 42 RKM N9 C29 SING Y N 43 RKM N9 C30 DOUB Y N 44 RKM C29 C32 DOUB Y N 45 RKM C34 C33 DOUB Y N 46 RKM C3 C4 DOUB Y N 47 RKM C7 N4 SING Y N 48 RKM C7 C6 DOUB Y N 49 RKM C5 C4 SING Y N 50 RKM C5 C6 SING Y N 51 RKM C30 C31 SING Y N 52 RKM N4 C13 DOUB Y N 53 RKM C6 N3 SING Y N 54 RKM C32 C33 SING Y N 55 RKM C32 N10 SING Y N 56 RKM C31 N10 DOUB Y N 57 RKM C13 C14 SING Y N 58 RKM C13 C15 SING Y N 59 RKM N3 C15 DOUB Y N 60 RKM C14 C18 DOUB Y N 61 RKM C15 C16 SING Y N 62 RKM C18 C17 SING Y N 63 RKM C16 C17 DOUB Y N 64 RKM C17 C39 SING N N 65 RKM C14 H14 SING N N 66 RKM C9 H9 SING N N 67 RKM C11 H11 SING N N 68 RKM C12 H12 SING N N 69 RKM C18 H18 SING N N 70 RKM C16 H16 SING N N 71 RKM C4 H4 SING N N 72 RKM C3 H3 SING N N 73 RKM C2 H2 SING N N 74 RKM C38 H38 SING N N 75 RKM C20 H20 SING N N 76 RKM C21 H21 SING N N 77 RKM C23 H23 SING N N 78 RKM C24 H24 SING N N 79 RKM C27 H27 SING N N 80 RKM C28 H28 SING N N 81 RKM C30 H30 SING N N 82 RKM C31 H31 SING N N 83 RKM C33 H33 SING N N 84 RKM C34 H34 SING N N 85 RKM C37 H37 SING N N 86 RKM C39 H391 SING N N 87 RKM C39 H39 SING N N 88 RKM C39 H392 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 RKM SMILES ACDLabs 12.01 "n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6nc7c(nc6c4ccc5)ccc(c7)C)cccn89)nccc(nccn)cccncc" RKM InChI InChI 1.03 "InChI=1S/C19H12N4.2C10H6N4.Ru/c1-11-6-7-14-15(10-11)23-19-13-5-3-9-21-17(13)16-12(18(19)22-14)4-2-8-20-16;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h2-10H,1H3;2*1-6H;" RKM InChIKey InChI 1.03 IUORKEDPZTZOCS-UHFFFAOYSA-N RKM SMILES_CANONICAL CACTVS 3.385 "[Ru].Cc1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9" RKM SMILES CACTVS 3.385 "[Ru].Cc1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9" RKM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81" RKM SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81" # _pdbx_chem_comp_identifier.comp_id RKM _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 "(11-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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RKM "Create component" 2014-11-25 EBI RKM "Initial release" 2015-05-13 RCSB ##