data_KHK # _chem_comp.id KHK _chem_comp.name "Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H25 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 788.777 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KHK _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 6RSP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KHK C13 C1 C 0 1 Y N N 19.069 -23.923 -12.467 ? ? ? C13 KHK 1 KHK C17 C2 C 0 1 Y N N 15.477 -21.817 -11.933 ? ? ? C17 KHK 2 KHK C22 C3 C 0 1 Y N N 12.982 -20.685 -11.351 ? ? ? C22 KHK 3 KHK C26 C4 C 0 1 Y N N 11.439 -25.710 -9.258 ? ? ? C26 KHK 4 KHK C11 C5 C 0 1 Y N N 17.664 -21.938 -12.989 ? ? ? C11 KHK 5 KHK C14 C6 C 0 1 Y N N 18.116 -24.423 -11.661 ? ? ? C14 KHK 6 KHK C41 C7 C 0 1 Y N N 14.097 -26.724 -14.287 ? ? ? C41 KHK 7 KHK C23 C8 C 0 1 Y N N 13.963 -20.043 -12.271 ? ? ? C23 KHK 8 KHK C25 C9 C 0 1 Y N N 12.449 -25.420 -10.107 ? ? ? C25 KHK 9 KHK C01 C10 C 0 1 Y N N 18.622 -17.161 -16.518 ? ? ? C01 KHK 10 KHK C02 C11 C 0 1 Y N N 17.381 -16.546 -16.261 ? ? ? C02 KHK 11 KHK C03 C12 C 0 1 Y N N 16.448 -17.136 -15.401 ? ? ? C03 KHK 12 KHK C04 C13 C 0 1 Y N N 18.910 -18.399 -15.893 ? ? ? C04 KHK 13 KHK C05 C14 C 0 1 Y N N 17.990 -19.004 -15.022 ? ? ? C05 KHK 14 KHK C06 C15 C 0 1 Y N N 16.726 -18.356 -14.775 ? ? ? C06 KHK 15 KHK C08 C16 C 0 1 Y N N 17.366 -20.724 -13.612 ? ? ? C08 KHK 16 KHK C09 C17 C 0 1 Y N N 16.114 -20.067 -13.373 ? ? ? C09 KHK 17 KHK C12 C18 C 0 1 Y N N 18.823 -22.623 -13.164 ? ? ? C12 KHK 18 KHK C16 C19 C 0 1 Y N N 16.701 -22.463 -12.157 ? ? ? C16 KHK 19 KHK C18 C20 C 0 1 Y N N 15.163 -20.620 -12.529 ? ? ? C18 KHK 20 KHK C21 C21 C 0 1 Y N N 13.303 -21.858 -10.776 ? ? ? C21 KHK 21 KHK C27 C22 C 0 1 Y N N 11.535 -25.357 -7.861 ? ? ? C27 KHK 22 KHK C28 C23 C 0 1 Y N N 13.680 -24.429 -8.245 ? ? ? C28 KHK 23 KHK C29 C24 C 0 1 Y N N 12.590 -24.754 -7.374 ? ? ? C29 KHK 24 KHK C30 C25 C 0 1 Y N N 12.741 -24.362 -5.947 ? ? ? C30 KHK 25 KHK C31 C26 C 0 1 Y N N 13.871 -23.727 -5.511 ? ? ? C31 KHK 26 KHK C32 C27 C 0 1 Y N N 14.979 -23.418 -6.444 ? ? ? C32 KHK 27 KHK C33 C28 C 0 1 Y N N 16.080 -22.818 -6.095 ? ? ? C33 KHK 28 KHK C34 C29 C 0 1 Y N N 17.140 -22.531 -7.034 ? ? ? C34 KHK 29 KHK C35 C30 C 0 1 Y N N 17.020 -22.873 -8.323 ? ? ? C35 KHK 30 KHK C36 C31 C 0 1 Y N N 14.793 -23.805 -7.811 ? ? ? C36 KHK 31 KHK C39 C32 C 0 1 Y N N 13.967 -24.531 -13.252 ? ? ? C39 KHK 32 KHK C40 C33 C 0 1 Y N N 13.673 -25.349 -14.283 ? ? ? C40 KHK 33 KHK C42 C34 C 0 1 Y N N 14.769 -27.227 -13.302 ? ? ? C42 KHK 34 KHK C43 C35 C 0 1 Y N N 15.110 -26.394 -12.178 ? ? ? C43 KHK 35 KHK C44 C36 C 0 1 Y N N 15.235 -28.632 -13.249 ? ? ? C44 KHK 36 KHK C45 C37 C 0 1 Y N N 15.943 -29.099 -12.176 ? ? ? C45 KHK 37 KHK C46 C38 C 0 1 Y N N 16.269 -28.205 -11.038 ? ? ? C46 KHK 38 KHK C47 C39 C 0 1 Y N N 15.803 -26.847 -11.131 ? ? ? C47 KHK 39 KHK C49 C40 C 0 1 Y N N 16.950 -28.575 -9.994 ? ? ? C49 KHK 40 KHK C50 C41 C 0 1 Y N N 17.246 -27.673 -8.914 ? ? ? C50 KHK 41 KHK C51 C42 C 0 1 Y N N 16.814 -26.396 -8.953 ? ? ? C51 KHK 42 KHK N07 N1 N 0 1 Y N N 18.261 -20.150 -14.446 ? ? ? N07 KHK 43 KHK N10 N2 N 0 1 Y N N 15.842 -18.887 -13.979 ? ? ? N10 KHK 44 KHK N15 N3 N 0 1 Y N N 16.936 -23.672 -11.496 ? ? ? N15 KHK 45 KHK N20 N4 N 0 1 Y N N 14.564 -22.409 -11.064 ? ? ? N20 KHK 46 KHK N24 N5 N 0 1 Y N N 13.579 -24.760 -9.581 ? ? ? N24 KHK 47 KHK N37 N6 N 0 1 Y N N 15.814 -23.508 -8.694 ? ? ? N37 KHK 48 KHK N38 N7 N 0 1 Y N N 14.693 -25.069 -12.173 ? ? ? N38 KHK 49 KHK N48 N8 N 0 1 Y N N 16.068 -26.000 -10.078 ? ? ? N48 KHK 50 KHK N74 N9 N 0 1 N N N 19.568 -16.543 -17.407 ? ? ? N74 KHK 51 KHK O75 O1 O 0 1 N N N 19.678 -15.230 -17.481 ? ? ? O75 KHK 52 KHK O76 O2 O 0 1 N N N 20.263 -17.213 -18.111 ? ? ? O76 KHK 53 KHK RU19 RU1 RU 0 0 N N N 15.287 -24.193 -10.486 ? ? ? RU19 KHK 54 KHK H55 H1 H 0 1 N N N 19.999 -24.453 -12.609 ? ? ? H55 KHK 55 KHK H79 H2 H 0 1 N N N 12.030 -20.217 -11.149 ? ? ? H79 KHK 56 KHK H59 H3 H 0 1 N N N 10.555 -26.209 -9.626 ? ? ? H59 KHK 57 KHK H56 H4 H 0 1 N N N 18.251 -25.369 -11.157 ? ? ? H56 KHK 58 KHK H68 H5 H 0 1 N N N 13.849 -27.350 -15.131 ? ? ? H68 KHK 59 KHK H57 H6 H 0 1 N N N 13.714 -19.103 -12.740 ? ? ? H57 KHK 60 KHK H58 H7 H 0 1 N N N 12.393 -25.684 -11.153 ? ? ? H58 KHK 61 KHK H52 H8 H 0 1 N N N 17.146 -15.604 -16.735 ? ? ? H52 KHK 62 KHK H53 H9 H 0 1 N N N 15.504 -16.645 -15.219 ? ? ? H53 KHK 63 KHK H77 H10 H 0 1 N N N 19.854 -18.886 -16.090 ? ? ? H77 KHK 64 KHK H54 H11 H 0 1 N N N 19.582 -22.221 -13.819 ? ? ? H54 KHK 65 KHK H78 H12 H 0 1 N N N 12.614 -22.361 -10.114 ? ? ? H78 KHK 66 KHK H60 H13 H 0 1 N N N 10.715 -25.597 -7.201 ? ? ? H60 KHK 67 KHK H61 H14 H 0 1 N N N 11.949 -24.582 -5.247 ? ? ? H61 KHK 68 KHK H62 H15 H 0 1 N N N 13.957 -23.447 -4.471 ? ? ? H62 KHK 69 KHK H63 H16 H 0 1 N N N 16.206 -22.523 -5.064 ? ? ? H63 KHK 70 KHK H64 H17 H 0 1 N N N 18.037 -22.036 -6.693 ? ? ? H64 KHK 71 KHK H65 H18 H 0 1 N N N 17.803 -22.674 -9.040 ? ? ? H65 KHK 72 KHK H66 H19 H 0 1 N N N 13.656 -23.497 -13.254 ? ? ? H66 KHK 73 KHK H67 H20 H 0 1 N N N 13.109 -24.965 -15.121 ? ? ? H67 KHK 74 KHK H69 H21 H 0 1 N N N 15.012 -29.298 -14.070 ? ? ? H69 KHK 75 KHK H70 H22 H 0 1 N N N 16.268 -30.129 -12.157 ? ? ? H70 KHK 76 KHK H71 H23 H 0 1 N N N 17.305 -29.593 -9.936 ? ? ? H71 KHK 77 KHK H72 H24 H 0 1 N N N 17.818 -28.020 -8.066 ? ? ? H72 KHK 78 KHK H73 H25 H 0 1 N N N 17.032 -25.705 -8.152 ? ? ? H73 KHK 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 KHK O76 N74 DOUB N N 1 KHK O75 N74 DOUB N N 2 KHK N74 C01 SING N N 3 KHK C01 C02 DOUB Y N 4 KHK C01 C04 SING Y N 5 KHK C02 C03 SING Y N 6 KHK C04 C05 DOUB Y N 7 KHK C03 C06 DOUB Y N 8 KHK C05 C06 SING Y N 9 KHK C05 N07 SING Y N 10 KHK C06 N10 SING Y N 11 KHK N07 C08 DOUB Y N 12 KHK C41 C40 DOUB Y N 13 KHK C41 C42 SING Y N 14 KHK C40 C39 SING Y N 15 KHK N10 C09 DOUB Y N 16 KHK C08 C09 SING Y N 17 KHK C08 C11 SING Y N 18 KHK C09 C18 SING Y N 19 KHK C42 C44 DOUB Y N 20 KHK C42 C43 SING Y N 21 KHK C39 N38 DOUB Y N 22 KHK C44 C45 SING Y N 23 KHK C12 C11 DOUB Y N 24 KHK C12 C13 SING Y N 25 KHK C11 C16 SING Y N 26 KHK C18 C23 DOUB Y N 27 KHK C18 C17 SING Y N 28 KHK C13 C14 DOUB Y N 29 KHK C23 C22 SING Y N 30 KHK C43 N38 SING Y N 31 KHK C43 C47 DOUB Y N 32 KHK C45 C46 DOUB Y N 33 KHK N38 RU19 SING N N 34 KHK C16 C17 SING Y N 35 KHK C16 N15 DOUB Y N 36 KHK C17 N20 DOUB Y N 37 KHK C14 N15 SING Y N 38 KHK N15 RU19 SING N N 39 KHK C22 C21 DOUB Y N 40 KHK C47 C46 SING Y N 41 KHK C47 N48 SING Y N 42 KHK N20 C21 SING Y N 43 KHK N20 RU19 SING N N 44 KHK C46 C49 SING Y N 45 KHK RU19 N48 SING N N 46 KHK RU19 N24 SING N N 47 KHK RU19 N37 SING N N 48 KHK C25 N24 DOUB Y N 49 KHK C25 C26 SING Y N 50 KHK N48 C51 DOUB Y N 51 KHK C49 C50 DOUB Y N 52 KHK N24 C28 SING Y N 53 KHK C26 C27 DOUB Y N 54 KHK C51 C50 SING Y N 55 KHK N37 C35 DOUB Y N 56 KHK N37 C36 SING Y N 57 KHK C35 C34 SING Y N 58 KHK C28 C36 DOUB Y N 59 KHK C28 C29 SING Y N 60 KHK C27 C29 SING Y N 61 KHK C36 C32 SING Y N 62 KHK C29 C30 DOUB Y N 63 KHK C34 C33 DOUB Y N 64 KHK C32 C33 SING Y N 65 KHK C32 C31 DOUB Y N 66 KHK C30 C31 SING Y N 67 KHK C13 H55 SING N N 68 KHK C22 H79 SING N N 69 KHK C26 H59 SING N N 70 KHK C14 H56 SING N N 71 KHK C41 H68 SING N N 72 KHK C23 H57 SING N N 73 KHK C25 H58 SING N N 74 KHK C02 H52 SING N N 75 KHK C03 H53 SING N N 76 KHK C04 H77 SING N N 77 KHK C12 H54 SING N N 78 KHK C21 H78 SING N N 79 KHK C27 H60 SING N N 80 KHK C30 H61 SING N N 81 KHK C31 H62 SING N N 82 KHK C33 H63 SING N N 83 KHK C34 H64 SING N N 84 KHK C35 H65 SING N N 85 KHK C39 H66 SING N N 86 KHK C40 H67 SING N N 87 KHK C44 H69 SING N N 88 KHK C45 H70 SING N N 89 KHK C49 H71 SING N N 90 KHK C50 H72 SING N N 91 KHK C51 H73 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 KHK InChI InChI 1.03 "InChI=1S/C18H9N5O2.2C12H8N2.Ru/c24-23(25)10-5-6-13-14(9-10)22-18-12-4-2-8-20-16(12)15-11(17(18)21-13)3-1-7-19-15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-9H;2*1-8H;" KHK InChIKey InChI 1.03 RISFCRNHHKRLCH-UHFFFAOYSA-N KHK SMILES_CANONICAL CACTVS 3.385 "[Ru].O=[N](=O)c1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11" KHK SMILES CACTVS 3.385 "[Ru].O=[N](=O)c1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11" KHK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1N(=O)=O)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru]578([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81)C=CC=C36" KHK SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1N(=O)=O)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru]578([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81)C=CC=C36" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KHK "Create component" 2019-05-22 PDBE KHK "Initial release" 2020-07-08 RCSB ##