data_KHN # _chem_comp.id KHN _chem_comp.name "Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H26 N9 O2 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-22 _chem_comp.pdbx_modified_date 2020-07-03 _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 789.785 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KHN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 6RSO _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 KHN C12 C1 C 0 1 Y N N 3.611 -9.754 11.441 ? ? ? C12 KHN 1 KHN C17 C2 C 0 1 Y N N 1.211 -7.012 11.303 ? ? ? C17 KHN 2 KHN C18 C3 C 0 1 Y N N 1.740 -6.034 12.115 ? ? ? C18 KHN 3 KHN C22 C4 C 0 1 Y N N -0.230 -4.626 11.585 ? ? ? C22 KHN 4 KHN C23 C5 C 0 1 Y N N 1.074 -4.865 12.277 ? ? ? C23 KHN 5 KHN C25 C6 C 0 1 Y N N -2.663 -6.909 8.055 ? ? ? C25 KHN 6 KHN C26 C7 C 0 1 Y N N -3.939 -6.506 8.010 ? ? ? C26 KHN 7 KHN C27 C8 C 0 1 Y N N -4.833 -6.789 9.110 ? ? ? C27 KHN 8 KHN C28 C9 C 0 1 Y N N -3.116 -7.923 10.256 ? ? ? C28 KHN 9 KHN C29 C10 C 0 1 Y N N -4.466 -7.464 10.160 ? ? ? C29 KHN 10 KHN C30 C11 C 0 1 Y N N -5.352 -7.776 11.302 ? ? ? C30 KHN 11 KHN C01 C12 C 0 1 Y N N 7.086 -6.213 15.361 ? ? ? C01 KHN 12 KHN C02 C13 C 0 1 Y N N 6.439 -4.993 15.560 ? ? ? C02 KHN 13 KHN C03 C14 C 0 1 Y N N 5.221 -4.722 14.944 ? ? ? C03 KHN 14 KHN C04 C15 C 0 1 Y N N 6.539 -7.206 14.525 ? ? ? C04 KHN 15 KHN C05 C16 C 0 1 Y N N 5.300 -6.940 13.892 ? ? ? C05 KHN 16 KHN C06 C17 C 0 1 Y N N 4.642 -5.673 14.109 ? ? ? C06 KHN 17 KHN C08 C18 C 0 1 Y N N 3.595 -7.578 12.506 ? ? ? C08 KHN 18 KHN C09 C19 C 0 1 Y N N 2.949 -6.318 12.727 ? ? ? C09 KHN 19 KHN C11 C20 C 0 1 Y N N 3.039 -8.550 11.679 ? ? ? C11 KHN 20 KHN C13 C21 C 0 1 Y N N 2.959 -10.748 10.542 ? ? ? C13 KHN 21 KHN C14 C22 C 0 1 Y N N 1.788 -10.446 9.973 ? ? ? C14 KHN 22 KHN C16 C23 C 0 1 Y N N 1.848 -8.241 11.078 ? ? ? C16 KHN 23 KHN C21 C24 C 0 1 Y N N -0.739 -5.578 10.800 ? ? ? C21 KHN 24 KHN C31 C25 C 0 1 Y N N -4.889 -8.481 12.371 ? ? ? C31 KHN 25 KHN C32 C26 C 0 1 Y N N -3.480 -8.944 12.436 ? ? ? C32 KHN 26 KHN C33 C27 C 0 1 Y N N -2.975 -9.616 13.429 ? ? ? C33 KHN 27 KHN C34 C28 C 0 1 Y N N -1.595 -10.035 13.440 ? ? ? C34 KHN 28 KHN C35 C29 C 0 1 Y N N -0.776 -9.731 12.400 ? ? ? C35 KHN 29 KHN C36 C30 C 0 1 Y N N -2.655 -8.609 11.310 ? ? ? C36 KHN 30 KHN C39 C31 C 0 1 Y N N 0.772 -6.607 7.484 ? ? ? C39 KHN 31 KHN C40 C32 C 0 1 Y N N 1.109 -6.427 6.207 ? ? ? C40 KHN 32 KHN C41 C33 C 0 1 Y N N 0.864 -7.452 5.221 ? ? ? C41 KHN 33 KHN C42 C34 C 0 1 Y N N 0.294 -8.579 5.525 ? ? ? C42 KHN 34 KHN C43 C35 C 0 1 Y N N -0.099 -8.812 6.887 ? ? ? C43 KHN 35 KHN C44 C36 C 0 1 Y N N 0.001 -9.657 4.566 ? ? ? C44 KHN 36 KHN C45 C37 C 0 1 Y N N -0.612 -10.816 4.964 ? ? ? C45 KHN 37 KHN C46 C38 C 0 1 Y N N -1.000 -11.018 6.383 ? ? ? C46 KHN 38 KHN C47 C39 C 0 1 Y N N -0.692 -9.945 7.287 ? ? ? C47 KHN 39 KHN C49 C40 C 0 1 Y N N -1.576 -12.090 6.843 ? ? ? C49 KHN 40 KHN C50 C41 C 0 1 Y N N -1.927 -12.238 8.237 ? ? ? C50 KHN 41 KHN C51 C42 C 0 1 Y N N -1.657 -11.252 9.129 ? ? ? C51 KHN 42 KHN N07 N1 N 0 1 Y N N 4.762 -7.834 13.115 ? ? ? N07 KHN 43 KHN N10 N2 N 0 1 Y N N 3.511 -5.399 13.541 ? ? ? N10 KHN 44 KHN N15 N3 N 0 1 Y N N 1.247 -9.168 10.230 ? ? ? N15 KHN 45 KHN N20 N4 N 0 1 Y N N 0.010 -6.765 10.652 ? ? ? N20 KHN 46 KHN N24 N5 N 0 1 Y N N -2.274 -7.650 9.189 ? ? ? N24 KHN 47 KHN N37 N6 N 0 1 Y N N -1.333 -8.999 11.339 ? ? ? N37 KHN 48 KHN N38 N7 N 0 1 Y N N 0.177 -7.820 7.803 ? ? ? N38 KHN 49 KHN N48 N8 N 0 1 Y N N -1.015 -10.093 8.633 ? ? ? N48 KHN 50 KHN N66 N9 N 1 1 N N N 7.236 -8.448 14.351 ? ? ? N66 KHN 51 KHN O67 O1 O 0 1 N N N 8.093 -8.756 15.117 ? ? ? O67 KHN 52 KHN O68 O2 O -1 1 N N N 6.963 -9.277 13.366 ? ? ? O68 KHN 53 KHN RU RU1 RU 0 0 N N N -0.489 -8.402 9.611 ? ? ? RU19 KHN 54 KHN H54 H1 H 0 1 N N N 4.553 -9.998 11.909 ? ? ? H54 KHN 55 KHN H79 H2 H 0 1 N N N -0.755 -3.692 11.719 ? ? ? H79 KHN 56 KHN H57 H3 H 0 1 N N N 1.490 -4.097 12.913 ? ? ? H57 KHN 57 KHN H58 H4 H 0 1 N N N -1.967 -6.678 7.262 ? ? ? H58 KHN 58 KHN H59 H5 H 0 1 N N N -4.302 -5.967 7.148 ? ? ? H59 KHN 59 KHN H60 H6 H 0 1 N N N -5.848 -6.425 9.058 ? ? ? H60 KHN 60 KHN H61 H7 H 0 1 N N N -6.379 -7.441 11.288 ? ? ? H61 KHN 61 KHN H69 H8 H 0 1 N N N 8.026 -6.400 15.858 ? ? ? H69 KHN 62 KHN H52 H9 H 0 1 N N N 6.889 -4.249 16.201 ? ? ? H52 KHN 63 KHN H53 H10 H 0 1 N N N 4.727 -3.777 15.113 ? ? ? H53 KHN 64 KHN H55 H11 H 0 1 N N N 3.428 -11.702 10.352 ? ? ? H55 KHN 65 KHN H56 H12 H 0 1 N N N 1.274 -11.154 9.340 ? ? ? H56 KHN 66 KHN H78 H13 H 0 1 N N N -1.686 -5.445 10.298 ? ? ? H78 KHN 67 KHN H62 H14 H 0 1 N N N -5.559 -8.708 13.187 ? ? ? H62 KHN 68 KHN H63 H15 H 0 1 N N N -3.607 -9.867 14.268 ? ? ? H63 KHN 69 KHN H64 H16 H 0 1 N N N -1.210 -10.594 14.280 ? ? ? H64 KHN 70 KHN H65 H17 H 0 1 N N N 0.259 -10.039 12.390 ? ? ? H65 KHN 71 KHN H70 H18 H 0 1 N N N 0.952 -5.849 8.232 ? ? ? H70 KHN 72 KHN H71 H19 H 0 1 N N N 1.573 -5.499 5.905 ? ? ? H71 KHN 73 KHN H72 H20 H 0 1 N N N 1.164 -7.277 4.198 ? ? ? H72 KHN 74 KHN H73 H21 H 0 1 N N N 0.275 -9.532 3.529 ? ? ? H73 KHN 75 KHN H74 H22 H 0 1 N N N -0.815 -11.590 4.239 ? ? ? H74 KHN 76 KHN H75 H23 H 0 1 N N N -1.799 -12.896 6.160 ? ? ? H75 KHN 77 KHN H76 H24 H 0 1 N N N -2.410 -13.144 8.573 ? ? ? H76 KHN 78 KHN H77 H25 H 0 1 N N N -1.921 -11.348 10.172 ? ? ? H77 KHN 79 KHN H1 H26 H 0 1 N N N ? ? ? ? ? ? H1 KHN 80 # # 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 KHN C44 C45 DOUB Y N 1 KHN C44 C42 SING Y N 2 KHN C45 C46 SING Y N 3 KHN C41 C42 DOUB Y N 4 KHN C41 C40 SING Y N 5 KHN C42 C43 SING Y N 6 KHN C40 C39 DOUB Y N 7 KHN C46 C49 DOUB Y N 8 KHN C46 C47 SING Y N 9 KHN C49 C50 SING Y N 10 KHN C43 C47 SING Y N 11 KHN C43 N38 DOUB Y N 12 KHN C47 N48 DOUB Y N 13 KHN C39 N38 SING Y N 14 KHN N38 RU SING N N 15 KHN C26 C25 DOUB Y N 16 KHN C26 C27 SING Y N 17 KHN C25 N24 SING Y N 18 KHN C50 C51 DOUB Y N 19 KHN N48 C51 SING Y N 20 KHN N48 RU SING N N 21 KHN C27 C29 DOUB Y N 22 KHN N24 RU SING N N 23 KHN N24 C28 DOUB Y N 24 KHN RU N15 SING N N 25 KHN RU N20 SING N N 26 KHN RU N37 SING N N 27 KHN C14 N15 DOUB Y N 28 KHN C14 C13 SING Y N 29 KHN C29 C28 SING Y N 30 KHN C29 C30 SING Y N 31 KHN N15 C16 SING Y N 32 KHN C28 C36 SING Y N 33 KHN C13 C12 DOUB Y N 34 KHN N20 C21 DOUB Y N 35 KHN N20 C17 SING Y N 36 KHN C21 C22 SING Y N 37 KHN C16 C17 DOUB Y N 38 KHN C16 C11 SING Y N 39 KHN C30 C31 DOUB Y N 40 KHN C17 C18 SING Y N 41 KHN C36 N37 DOUB Y N 42 KHN C36 C32 SING Y N 43 KHN N37 C35 SING Y N 44 KHN C12 C11 SING Y N 45 KHN C22 C23 DOUB Y N 46 KHN C11 C08 DOUB Y N 47 KHN C18 C23 SING Y N 48 KHN C18 C09 DOUB Y N 49 KHN C31 C32 SING Y N 50 KHN C35 C34 DOUB Y N 51 KHN C32 C33 DOUB Y N 52 KHN C08 C09 SING Y N 53 KHN C08 N07 SING Y N 54 KHN C09 N10 SING Y N 55 KHN N07 C05 DOUB Y N 56 KHN O68 N66 SING N N 57 KHN C33 C34 SING Y N 58 KHN N10 C06 DOUB Y N 59 KHN C05 C06 SING Y N 60 KHN C05 C04 SING Y N 61 KHN C06 C03 SING Y N 62 KHN N66 C04 SING N N 63 KHN N66 O67 DOUB N N 64 KHN C04 C01 DOUB Y N 65 KHN C03 C02 DOUB Y N 66 KHN C01 C02 SING Y N 67 KHN C12 H54 SING N N 68 KHN C22 H79 SING N N 69 KHN C23 H57 SING N N 70 KHN C25 H58 SING N N 71 KHN C26 H59 SING N N 72 KHN C27 H60 SING N N 73 KHN C30 H61 SING N N 74 KHN C01 H69 SING N N 75 KHN C02 H52 SING N N 76 KHN C03 H53 SING N N 77 KHN C13 H55 SING N N 78 KHN C14 H56 SING N N 79 KHN C21 H78 SING N N 80 KHN C31 H62 SING N N 81 KHN C33 H63 SING N N 82 KHN C34 H64 SING N N 83 KHN C35 H65 SING N N 84 KHN C39 H70 SING N N 85 KHN C40 H71 SING N N 86 KHN C41 H72 SING N N 87 KHN C44 H73 SING N N 88 KHN C45 H74 SING N N 89 KHN C49 H75 SING N N 90 KHN C50 H76 SING N N 91 KHN C51 H77 SING N N 92 KHN O68 H1 SING N N 93 # # 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 KHN InChI InChI 1.03 "InChI=1S/C18H10N5O2.2C12H8N2.Ru/c24-23(25)13-7-1-6-12-18(13)22-17-11-5-3-9-20-15(11)14-10(16(17)21-12)4-2-8-19-14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-9,24H;2*1-8H;" KHN InChIKey InChI 1.03 RRLMHIVRUDSXHL-UHFFFAOYSA-N KHN SMILES_CANONICAL CACTVS 3.385 "[Ru].[OH-][N+](=O)c1cccc2nc3c4cccnc4c5ncccc5c3nc12.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11" KHN SMILES CACTVS 3.385 "[Ru].[OH-][N+](=O)c1cccc2nc3c4cccnc4c5ncccc5c3nc12.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11" KHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)[N+](=O)[OH-])nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=C1C(=CC=C9)C=CC2=CC=C[N]7=C21)[N]1=C2C(=CC=C1)C=CC1=CC=C[N]8=C12" KHN SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)[N+](=O)[OH-])nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=C1C(=CC=C9)C=CC2=CC=C[N]7=C21)[N]1=C2C(=CC=C1)C=CC1=CC=C[N]8=C12" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KHN "Create component" 2019-05-22 EBI KHN "Initial release" 2020-07-08 RCSB ##