data_RML # _chem_comp.id RML _chem_comp.name "(11,12-dimethyldipyrido[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 "C40 H26 N12 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Lambda-[Ru(1,4,5,8-tetraazaphenanthrene)2(11,12-dimethyl-dipyridophenazine)]2+" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2012-03-07 _chem_comp.pdbx_modified_date 2021-03-13 _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 775.785 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RML _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 4DX4 _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 RML C53 C53 C 0 1 N N N 8.288 -23.580 17.787 ? ? ? C53 RML 1 RML C17 C17 C 0 1 Y N N 7.540 -24.595 16.925 ? ? ? C17 RML 2 RML C18 C18 C 0 1 Y N N 8.107 -25.795 16.504 ? ? ? C18 RML 3 RML C52 C52 C 0 1 N N N 9.547 -26.207 16.867 ? ? ? C52 RML 4 RML C14 C14 C 0 1 Y N N 7.410 -26.732 15.742 ? ? ? C14 RML 5 RML C16 C16 C 0 1 Y N N 6.244 -24.197 16.578 ? ? ? C16 RML 6 RML C15 C15 C 0 1 Y N N 5.576 -25.119 15.776 ? ? ? C15 RML 7 RML N3 N3 N 0 1 Y N N 4.320 -24.751 15.394 ? ? ? N3 RML 8 RML C13 C13 C 0 1 Y N N 6.119 -26.318 15.335 ? ? ? C13 RML 9 RML N4 N4 N 0 1 Y N N 5.416 -27.179 14.560 ? ? ? N4 RML 10 RML C7 C7 C 0 1 Y N N 4.118 -26.856 14.223 ? ? ? C7 RML 11 RML C6 C6 C 0 1 Y N N 3.572 -25.613 14.629 ? ? ? C6 RML 12 RML C5 C5 C 0 1 Y N N 2.208 -25.288 14.263 ? ? ? C5 RML 13 RML C4 C4 C 0 1 Y N N 1.559 -24.094 14.597 ? ? ? C4 RML 14 RML C3 C3 C 0 1 Y N N 0.249 -23.862 14.167 ? ? ? C3 RML 15 RML C2 C2 C 0 1 Y N N -0.372 -24.818 13.412 ? ? ? C2 RML 16 RML C8 C8 C 0 1 Y N N 3.379 -27.787 13.415 ? ? ? C8 RML 17 RML C10 C10 C 0 1 Y N N 2.041 -27.424 13.002 ? ? ? C10 RML 18 RML C1 C1 C 0 1 Y N N 1.473 -26.183 13.417 ? ? ? C1 RML 19 RML N2 N2 N 0 1 Y N N 0.133 -25.960 13.129 ? ? ? N2 RML 20 RML N1 N1 N 0 1 Y N N 1.297 -28.154 12.123 ? ? ? N1 RML 21 RML C12 C12 C 0 1 Y N N 1.781 -29.388 11.790 ? ? ? C12 RML 22 RML C11 C11 C 0 1 Y N N 3.125 -29.785 12.154 ? ? ? C11 RML 23 RML C9 C9 C 0 1 Y N N 3.899 -28.983 12.954 ? ? ? C9 RML 24 RML RU RU RU 2 0 N N N -0.575 -27.439 11.913 ? ? ? RU RML 25 RML N8 N8 N 0 1 Y N N -1.170 -28.908 10.626 ? ? ? N8 RML 26 RML C28 C28 C 0 1 Y N N -1.611 -30.138 10.756 ? ? ? C28 RML 27 RML C27 C27 C 0 1 Y N N -1.897 -30.943 9.605 ? ? ? C27 RML 28 RML N7 N7 N 0 1 Y N N -1.573 -30.562 8.378 ? ? ? N7 RML 29 RML C26 C26 C 0 1 Y N N -0.815 -28.519 9.303 ? ? ? C26 RML 30 RML C25 C25 C 0 1 Y N N -1.070 -29.360 8.161 ? ? ? C25 RML 31 RML C24 C24 C 0 1 Y N N -0.666 -28.874 6.864 ? ? ? C24 RML 32 RML C23 C23 C 0 1 Y N N -0.090 -27.617 6.689 ? ? ? C23 RML 33 RML C22 C22 C 0 1 Y N N 0.095 -26.711 7.773 ? ? ? C22 RML 34 RML N6 N6 N 0 1 Y N N 0.558 -25.506 7.715 ? ? ? N6 RML 35 RML C19 C19 C 0 1 Y N N -0.250 -27.214 9.125 ? ? ? C19 RML 36 RML N5 N5 N 0 1 Y N N 0.021 -26.479 10.244 ? ? ? N5 RML 37 RML C20 C20 C 0 1 Y N N 0.415 -25.206 10.044 ? ? ? C20 RML 38 RML C21 C21 C 0 1 Y N N 0.804 -24.728 8.750 ? ? ? C21 RML 39 RML N12 N12 N 0 1 Y N N -2.478 -26.728 11.822 ? ? ? N12 RML 40 RML C38 C38 C 0 1 Y N N -3.063 -25.831 11.111 ? ? ? C38 RML 41 RML C37 C37 C 0 1 Y N N -4.450 -25.550 11.271 ? ? ? C37 RML 42 RML N11 N11 N 0 1 Y N N -5.195 -26.158 12.219 ? ? ? N11 RML 43 RML C36 C36 C 0 1 Y N N -3.188 -27.274 12.818 ? ? ? C36 RML 44 RML C29 C29 C 0 1 Y N N -2.576 -28.252 13.667 ? ? ? C29 RML 45 RML N9 N9 N 0 1 Y N N -1.243 -28.427 13.490 ? ? ? N9 RML 46 RML C30 C30 C 0 1 Y N N -0.729 -29.346 14.231 ? ? ? C30 RML 47 RML C31 C31 C 0 1 Y N N -1.470 -30.027 15.298 ? ? ? C31 RML 48 RML C35 C35 C 0 1 Y N N -4.582 -27.049 13.023 ? ? ? C35 RML 49 RML C34 C34 C 0 1 Y N N -5.291 -27.771 14.016 ? ? ? C34 RML 50 RML C33 C33 C 0 1 Y N N -4.698 -28.644 14.892 ? ? ? C33 RML 51 RML C32 C32 C 0 1 Y N N -3.314 -28.909 14.696 ? ? ? C32 RML 52 RML N10 N10 N 0 1 Y N N -2.778 -29.789 15.503 ? ? ? N10 RML 53 RML H1 H1 H 0 1 N N N 8.830 -22.876 17.138 ? ? ? H1 RML 54 RML H2 H2 H 0 1 N N N 7.569 -23.026 18.408 ? ? ? H2 RML 55 RML H3 H3 H 0 1 N N N 9.004 -24.107 18.435 ? ? ? H3 RML 56 RML H4 H4 H 0 1 N N N 10.238 -25.850 16.090 ? ? ? H4 RML 57 RML H5 H5 H 0 1 N N N 9.822 -25.763 17.835 ? ? ? H5 RML 58 RML H6 H6 H 0 1 N N N 9.608 -27.303 16.936 ? ? ? H6 RML 59 RML H7 H7 H 0 1 N N N 7.822 -27.696 15.483 ? ? ? H7 RML 60 RML H8 H8 H 0 1 N N N 5.804 -23.265 16.901 ? ? ? H8 RML 61 RML H9 H9 H 0 1 N N N 2.071 -23.350 15.189 ? ? ? H9 RML 62 RML H10 H10 H 0 1 N N N -0.262 -22.946 14.426 ? ? ? H10 RML 63 RML H11 H11 H 0 1 N N N -1.356 -24.594 13.028 ? ? ? H11 RML 64 RML H12 H12 H 0 1 N N N 1.151 -30.077 11.247 ? ? ? H12 RML 65 RML H13 H13 H 0 1 N N N 3.522 -30.722 11.792 ? ? ? H13 RML 66 RML H14 H14 H 0 1 N N N 4.902 -29.282 13.221 ? ? ? H14 RML 67 RML H15 H15 H 0 1 N N N -1.760 -30.549 11.744 ? ? ? H15 RML 68 RML H16 H16 H 0 1 N N N -2.393 -31.892 9.743 ? ? ? H16 RML 69 RML H17 H17 H 0 1 N N N -0.815 -29.505 6.000 ? ? ? H17 RML 70 RML H18 H18 H 0 1 N N N 0.226 -27.320 5.700 ? ? ? H18 RML 71 RML H19 H19 H 0 1 N N N 0.438 -24.526 10.883 ? ? ? H19 RML 72 RML H20 H20 H 0 1 N N N 1.281 -23.767 8.628 ? ? ? H20 RML 73 RML H21 H21 H 0 1 N N N -2.492 -25.280 10.378 ? ? ? H21 RML 74 RML H22 H22 H 0 1 N N N -4.919 -24.831 10.616 ? ? ? H22 RML 75 RML H23 H23 H 0 1 N N N 0.299 -29.629 14.058 ? ? ? H23 RML 76 RML H24 H24 H 0 1 N N N -0.955 -30.734 15.932 ? ? ? H24 RML 77 RML H25 H25 H 0 1 N N N -6.359 -27.625 14.087 ? ? ? H25 RML 78 RML H26 H26 H 0 1 N N N -5.255 -29.108 15.692 ? ? ? H26 RML 79 # # 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 RML C23 C24 DOUB Y N 1 RML C23 C22 SING Y N 2 RML C24 C25 SING Y N 3 RML N6 C22 DOUB Y N 4 RML N6 C21 SING Y N 5 RML C22 C19 SING Y N 6 RML C25 N7 DOUB Y N 7 RML C25 C26 SING Y N 8 RML N7 C27 SING Y N 9 RML C21 C20 DOUB Y N 10 RML C19 C26 SING Y N 11 RML C19 N5 DOUB Y N 12 RML C26 N8 DOUB Y N 13 RML C27 C28 DOUB Y N 14 RML C20 N5 SING Y N 15 RML N5 RU SING N N 16 RML N8 C28 SING Y N 17 RML N8 RU SING N N 18 RML C38 C37 DOUB Y N 19 RML C38 N12 SING Y N 20 RML C37 N11 SING Y N 21 RML C12 N1 DOUB Y N 22 RML C12 C11 SING Y N 23 RML N12 RU SING N N 24 RML N12 C36 DOUB Y N 25 RML RU N1 SING N N 26 RML RU N2 SING N N 27 RML RU N9 SING N N 28 RML N1 C10 SING Y N 29 RML C11 C9 DOUB Y N 30 RML N11 C35 DOUB Y N 31 RML C36 C35 SING Y N 32 RML C36 C29 SING Y N 33 RML C9 C8 SING Y N 34 RML C10 C8 DOUB Y N 35 RML C10 C1 SING Y N 36 RML C35 C34 SING Y N 37 RML N2 C2 DOUB Y N 38 RML N2 C1 SING Y N 39 RML C2 C3 SING Y N 40 RML C8 C7 SING Y N 41 RML C1 C5 DOUB Y N 42 RML N9 C29 DOUB Y N 43 RML N9 C30 SING Y N 44 RML C29 C32 SING Y N 45 RML C34 C33 DOUB Y N 46 RML C3 C4 DOUB Y N 47 RML C7 N4 DOUB Y N 48 RML C7 C6 SING Y N 49 RML C30 C31 DOUB Y N 50 RML C5 C4 SING Y N 51 RML C5 C6 SING Y N 52 RML N4 C13 SING Y N 53 RML C6 N3 DOUB Y N 54 RML C32 C33 SING Y N 55 RML C32 N10 DOUB Y N 56 RML C31 N10 SING Y N 57 RML C13 C14 DOUB Y N 58 RML C13 C15 SING Y N 59 RML N3 C15 SING Y N 60 RML C14 C18 SING Y N 61 RML C15 C16 DOUB Y N 62 RML C18 C52 SING N N 63 RML C18 C17 DOUB Y N 64 RML C16 C17 SING Y N 65 RML C17 C53 SING N N 66 RML C53 H1 SING N N 67 RML C53 H2 SING N N 68 RML C53 H3 SING N N 69 RML C52 H4 SING N N 70 RML C52 H5 SING N N 71 RML C52 H6 SING N N 72 RML C14 H7 SING N N 73 RML C16 H8 SING N N 74 RML C4 H9 SING N N 75 RML C3 H10 SING N N 76 RML C2 H11 SING N N 77 RML C12 H12 SING N N 78 RML C11 H13 SING N N 79 RML C9 H14 SING N N 80 RML C28 H15 SING N N 81 RML C27 H16 SING N N 82 RML C24 H17 SING N N 83 RML C23 H18 SING N N 84 RML C20 H19 SING N N 85 RML C21 H20 SING N N 86 RML C38 H21 SING N N 87 RML C37 H22 SING N N 88 RML C30 H23 SING N N 89 RML C31 H24 SING N N 90 RML C34 H25 SING N N 91 RML C33 H26 SING N N 92 # # 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 RML SMILES ACDLabs 12.01 "n1c3c6c5c4c(c3nc2c1cc(c(c2)C)C)cccn4[Ru+2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%10c89)n%13c%14c%11c(nccn%11%12)ccc%14ncc%13" RML InChI InChI 1.03 "InChI=1S/C20H14N4.2C10H6N4.Ru/c1-11-9-15-16(10-12(11)2)24-20-14-6-4-8-22-18(14)17-13(19(20)23-15)5-3-7-21-17;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h3-10H,1-2H3;2*1-6H;/q;;;+2" RML InChIKey InChI 1.03 GGHWDMRPXFPGCU-UHFFFAOYSA-N RML SMILES_CANONICAL CACTVS 3.385 "[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc(C)c(C)cc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13" RML SMILES CACTVS 3.385 "[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc(C)c(C)cc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13" # _pdbx_chem_comp_identifier.comp_id RML _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 "(11,12-dimethyldipyrido[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 RML "Create component" 2012-03-07 RCSB RML "Initial release" 2013-03-06 RCSB RML "Other modification" 2013-03-21 RCSB RML "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RML _pdbx_chem_comp_synonyms.name "Lambda-[Ru(1,4,5,8-tetraazaphenanthrene)2(11,12-dimethyl-dipyridophenazine)]2+" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##