data_R9A # _chem_comp.id R9A _chem_comp.name "RUTHENIUM WIRE, 9 CARBON LINKER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C49 H69 N7 O Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)NON YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 873.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R9A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code ? _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 R9A CM2 CM2 C 0 1 N N N 4.377 -0.751 25.834 18.005 0.266 -0.405 CM2 R9A 1 R9A NNG NNG N 0 1 N N N 3.760 -0.312 24.589 16.700 0.789 -0.819 NNG R9A 2 R9A CM1 CM1 C 0 1 N N N 2.546 -0.979 24.127 16.625 1.897 -1.775 CM1 R9A 3 R9A CNE CNE C 0 1 Y N N 4.323 0.742 23.848 15.529 0.233 -0.301 CNE R9A 4 R9A CNF CNF C 0 1 Y N N 5.423 1.452 24.352 14.292 0.732 -0.688 CNF R9A 5 R9A CNA CNA C 0 1 Y N N 5.986 2.500 23.632 13.132 0.172 -0.176 CNA R9A 6 R9A CNB CNB C 0 1 Y N N 5.461 2.850 22.392 13.208 -0.877 0.729 CNB R9A 7 R9A CNC CNC C 0 1 Y N N 4.379 2.149 21.874 14.440 -1.368 1.118 CNC R9A 8 R9A CND CND C 0 1 Y N N 3.801 1.096 22.595 15.599 -0.818 0.606 CND R9A 9 R9A OL5 OL5 O 0 1 N N N 7.052 3.199 24.153 11.920 0.654 -0.558 OL5 R9A 10 R9A CL4 CL4 C 0 1 N N N 6.903 3.944 25.370 10.933 -0.113 0.135 CL4 R9A 11 R9A CL3 CL3 C 0 1 N N N 6.848 5.445 25.092 9.538 0.381 -0.251 CL3 R9A 12 R9A CL2 CL2 C 0 1 N N N 6.869 6.284 26.371 8.482 -0.440 0.491 CL2 R9A 13 R9A CL1 CL1 C 0 1 N N N 5.760 7.331 26.462 7.087 0.054 0.104 CL1 R9A 14 R9A CAK CAK C 0 1 Y N N 8.992 12.151 23.445 -0.968 -1.548 0.163 CAK R9A 15 R9A CAJ CAJ C 0 1 Y N N 9.040 10.835 22.952 -0.449 -2.679 -0.597 CAJ R9A 16 R9A CAB CAB C 0 1 Y N N 8.832 13.246 22.487 -2.311 -1.030 -0.142 CAB R9A 17 R9A CAC CAC C 0 1 Y N N 8.733 12.942 21.071 -3.020 -1.546 -1.132 CAC R9A 18 R9A CAH CAH C 0 1 Y N N 8.787 11.555 20.610 -2.473 -2.634 -1.952 CAH R9A 19 R9A CA0 CA0 C 0 1 N N N 9.088 12.593 24.863 -0.246 -0.935 1.177 CA0 R9A 20 R9A CAI CAI C 0 1 Y N N 8.940 10.547 21.572 -1.173 -3.203 -1.617 CAI R9A 21 R9A CAG CAG C 0 1 N N N 8.680 11.373 19.232 -3.221 -3.090 -3.030 CAG R9A 22 R9A CAF CAF C 0 1 N N N 8.533 12.495 18.396 -4.462 -2.485 -3.313 CAF R9A 23 R9A CAE CAE C 0 1 N N N 8.487 13.809 18.899 -4.960 -1.498 -2.544 CAE R9A 24 R9A NAD NAD N 0 1 N N N 8.577 14.026 20.221 -4.292 -1.042 -1.417 NAD R9A 25 R9A NAA NAA N 0 1 N N N 8.774 14.597 22.837 -2.843 0.013 0.623 NAA R9A 26 R9A CAN CAN C 0 1 N N N 8.862 14.946 24.132 -2.040 0.624 1.573 CAN R9A 27 R9A CAM CAM C 0 1 N N N 9.015 13.970 25.139 -0.803 0.170 1.853 CAM R9A 28 R9A RU RU RU 0 0 N N N 8.554 15.849 21.201 -4.770 0.302 0.032 RU R9A 29 R9A NCL NCL N 0 1 N N N 8.394 17.107 19.575 -5.176 1.839 1.435 NCL R9A 30 R9A CCK CCK C 0 1 N N N 7.280 17.765 19.234 -4.832 1.398 2.771 CCK R9A 31 R9A CCJ CCJ C 0 1 N N N 7.292 18.590 18.107 -5.039 2.546 3.770 CCJ R9A 32 R9A CCI CCI C 0 1 N N N 8.456 18.724 17.346 -4.216 3.770 3.361 CCI R9A 33 R9A CCG CCG C 0 1 N N S 9.576 17.218 18.834 -4.289 2.963 1.046 CCG R9A 34 R9A CCH CCH C 0 1 N N N 9.614 18.035 17.707 -4.596 4.167 1.923 CCH R9A 35 R9A CCF CCF C 0 1 N N R 10.716 16.403 19.376 -4.539 3.169 -0.433 CCF R9A 36 R9A CCE CCE C 0 1 N N N 12.045 16.389 18.732 -3.815 4.339 -1.084 CCE R9A 37 R9A CCD CCD C 0 1 N N N 12.979 15.636 19.292 -4.434 4.467 -2.494 CCD R9A 38 R9A CCC CCC C 0 1 N N N 12.608 14.893 20.492 -4.187 3.155 -3.249 CCC R9A 39 R9A CCB CCB C 0 1 N N N 11.365 14.992 20.979 -4.798 1.971 -2.463 CCB R9A 40 R9A NCA NCA N 0 1 N N N 10.473 15.720 20.429 -4.200 1.938 -1.159 NCA R9A 41 R9A NBL NBL N 0 1 N N N 8.588 17.655 22.198 -6.852 0.206 -0.335 NBL R9A 42 R9A CBK CBK C 0 1 N N N 9.652 18.470 22.223 -7.223 0.840 -1.574 CBK R9A 43 R9A CL0 CL0 C 0 1 N N N 5.807 8.430 25.399 6.031 -0.767 0.846 CL0 R9A 44 R9A CBJ CBJ C 0 1 N N N 9.583 19.676 22.922 -8.708 0.620 -1.895 CBJ R9A 45 R9A CBI CBI C 0 1 N N N 8.412 20.038 23.594 -9.110 -0.853 -1.828 CBI R9A 46 R9A CL6 CL6 C 0 1 N N N 7.560 9.815 26.665 3.579 -1.094 1.202 CL6 R9A 47 R9A CL7 CL7 C 0 1 N N N 7.862 11.309 26.582 2.184 -0.600 0.815 CL7 R9A 48 R9A CL5 CL5 C 0 1 N N N 7.120 9.212 25.330 4.635 -0.273 0.460 CL5 R9A 49 R9A CBG CBG C 0 1 N N R 7.406 17.996 22.860 -7.154 -1.239 -0.451 CBG R9A 50 R9A CL8 CL8 C 0 1 N N N 9.244 11.605 25.997 1.128 -1.422 1.557 CL8 R9A 51 R9A CBH CBH C 0 1 N N N 7.305 19.191 23.566 -8.666 -1.422 -0.463 CBH R9A 52 R9A CBF CBF C 0 1 N N R 6.337 16.965 22.714 -6.373 -2.059 0.525 CBF R9A 53 R9A CBE CBE C 0 1 N N N 5.003 17.107 23.329 -7.158 -2.855 1.529 CBE R9A 54 R9A CBD CBD C 0 1 N N N 4.146 16.118 23.124 -6.416 -3.457 2.443 CBD R9A 55 R9A CBC CBC C 0 1 N N N 4.602 14.993 22.315 -4.920 -3.331 2.439 CBC R9A 56 R9A CBB CBB C 0 1 N N N 5.842 14.993 21.815 -4.392 -2.076 1.745 CBB R9A 57 R9A NBA NBA N 0 1 N N N 6.658 15.949 22.018 -5.482 -1.194 1.358 NBA R9A 58 R9A HM23 3HM2 H 0 0 N N N 3.947 -1.718 26.135 18.074 -0.789 -0.672 HM23 R9A 59 R9A HM22 2HM2 H 0 0 N N N 4.188 -0.005 26.620 18.115 0.376 0.674 HM22 R9A 60 R9A HM21 1HM2 H 0 0 N N N 5.462 -0.862 25.687 18.795 0.821 -0.910 HM21 R9A 61 R9A HM13 3HM1 H 0 0 N N N 2.809 -1.945 23.673 16.114 2.741 -1.313 HM13 R9A 62 R9A HM12 2HM1 H 0 0 N N N 2.042 -0.347 23.380 16.073 1.577 -2.658 HM12 R9A 63 R9A HM11 1HM1 H 0 0 N N N 1.872 -1.147 24.980 17.632 2.196 -2.064 HM11 R9A 64 R9A HNF HNF H 0 1 N N N 5.838 1.181 25.312 14.235 1.548 -1.392 HNF R9A 65 R9A HNB HNB H 0 1 N N N 5.894 3.666 21.833 12.304 -1.310 1.130 HNB R9A 66 R9A HNC HNC H 0 1 N N N 3.980 2.418 20.907 14.497 -2.185 1.822 HNC R9A 67 R9A HND HND H 0 1 N N N 2.957 0.559 22.188 16.560 -1.204 0.911 HND R9A 68 R9A HL91 1HL9 H 0 0 N N N 7.770 3.739 26.015 11.034 -1.164 -0.136 HL91 R9A 69 R9A HL92 2HL9 H 0 0 N N N 5.969 3.638 25.864 11.074 0.000 1.210 HL92 R9A 70 R9A HL81 1HL8 H 0 0 N N N 5.902 5.654 24.571 9.437 1.432 0.020 HL81 R9A 71 R9A HL82 2HL8 H 0 0 N N N 7.723 5.718 24.483 9.397 0.268 -1.326 HL82 R9A 72 R9A HL71 1HL7 H 0 0 N N N 7.822 6.833 26.372 8.583 -1.491 0.220 HL71 R9A 73 R9A HL72 2HL7 H 0 0 N N N 6.756 5.599 27.224 8.623 -0.327 1.566 HL72 R9A 74 R9A HL61 1HL6 H 0 0 N N N 5.893 7.835 27.431 6.986 1.105 0.375 HL61 R9A 75 R9A HL62 2HL6 H 0 0 N N N 4.799 6.806 26.354 6.946 -0.059 -0.971 HL62 R9A 76 R9A HAJ HAJ H 0 1 N N N 9.157 10.019 23.650 0.510 -3.114 -0.361 HAJ R9A 77 R9A HAI HAI H 0 1 N N N 8.983 9.518 21.248 -0.786 -4.038 -2.181 HAI R9A 78 R9A HAG HAG H 0 1 N N N 8.710 10.379 18.810 -2.857 -3.900 -3.643 HAG R9A 79 R9A HAF HAF H 0 1 N N N 8.453 12.343 17.330 -5.033 -2.821 -4.171 HAF R9A 80 R9A HAE HAE H 0 1 N N N 8.379 14.643 18.221 -5.897 -1.044 -2.839 HAE R9A 81 R9A HAN HAN H 0 1 N N N 8.815 15.990 24.406 -2.383 1.504 2.100 HAN R9A 82 R9A HAM HAM H 0 1 N N N 9.079 14.295 26.167 -0.223 0.669 2.620 HAM R9A 83 R9A HCK HCK H 0 1 N N N 6.935 18.362 20.110 -3.812 1.039 2.833 HCK R9A 84 R9A HCK1 1HCK H 0 0 N N N 6.449 17.030 19.130 -5.497 0.572 3.061 HCK1 R9A 85 R9A HCJ HCJ H 0 1 N N N 6.465 18.272 17.430 -4.725 2.217 4.762 HCJ R9A 86 R9A HCJ1 1HCJ H 0 0 N N N 6.953 19.607 18.413 -6.095 2.814 3.796 HCJ1 R9A 87 R9A HCI HCI H 0 1 N N N 8.459 19.363 16.475 -3.155 3.524 3.399 HCI R9A 88 R9A HCG HCG H 0 1 N N N 10.193 17.587 17.982 -3.240 2.686 1.175 HCG R9A 89 R9A HCH HCH H 0 1 N N N 10.519 18.133 17.126 -3.999 5.018 1.609 HCH R9A 90 R9A HCF HCF H 0 1 N N N 11.693 16.429 18.839 -5.622 3.353 -0.550 HCF R9A 91 R9A HCE HCE H 0 1 N N N 11.935 16.107 17.659 -2.757 4.124 -1.156 HCE R9A 92 R9A HCE1 1HCE H 0 0 N N N 12.421 17.434 18.633 -4.000 5.243 -0.515 HCE1 R9A 93 R9A HCD HCD H 0 1 N N N 13.878 16.260 19.506 -3.962 5.288 -3.028 HCD R9A 94 R9A HCD1 1HCD H 0 0 N N N 13.391 14.931 18.533 -5.504 4.638 -2.408 HCD1 R9A 95 R9A HCC HCC H 0 1 N N N 12.838 13.815 20.325 -3.115 2.996 -3.354 HCC R9A 96 R9A HCC1 1HCC H 0 0 N N N 13.328 15.151 21.304 -4.655 3.209 -4.229 HCC1 R9A 97 R9A HCB HCB H 0 1 N N N 10.953 13.960 21.065 -4.597 1.050 -3.013 HCB R9A 98 R9A HCB1 1HCB H 0 0 N N N 11.444 15.304 22.047 -5.867 2.153 -2.429 HCB1 R9A 99 R9A HBK HBK H 0 1 N N N 9.958 18.686 21.173 -6.616 0.499 -2.405 HBK R9A 100 R9A HBK1 1HBK H 0 0 N N N 10.531 17.894 22.596 -7.100 1.931 -1.446 HBK1 R9A 101 R9A HL51 1HL5 H 0 0 N N N 5.028 9.157 25.672 6.132 -1.818 0.575 HL51 R9A 102 R9A HL52 2HL5 H 0 0 N N N 5.652 7.953 24.420 6.171 -0.654 1.921 HL52 R9A 103 R9A HBJ HBJ H 0 1 N N N 9.855 20.502 22.224 -8.911 0.998 -2.902 HBJ R9A 104 R9A HBJ1 1HBJ H 0 0 N N N 10.428 19.708 23.649 -9.314 1.189 -1.185 HBJ1 R9A 105 R9A HBI HBI H 0 1 N N N 8.095 21.045 23.235 -8.616 -1.404 -2.627 HBI R9A 106 R9A HBI1 1HBI H 0 0 N N N 8.667 20.251 24.658 -10.189 -0.945 -1.928 HBI1 R9A 107 R9A HL31 1HL3 H 0 0 N N N 6.728 9.687 27.373 3.680 -2.145 0.931 HL31 R9A 108 R9A HL32 2HL3 H 0 0 N N N 8.474 9.297 26.992 3.720 -0.981 2.277 HL32 R9A 109 R9A HL21 1HL2 H 0 0 N N N 7.842 11.709 27.606 2.083 0.451 1.086 HL21 R9A 110 R9A HL22 2HL2 H 0 0 N N N 7.105 11.780 25.938 2.043 -0.713 -0.260 HL22 R9A 111 R9A HL41 1HL4 H 0 0 N N N 6.955 10.052 24.639 4.534 0.778 0.731 HL41 R9A 112 R9A HL42 2HL4 H 0 0 N N N 7.908 8.522 24.994 4.495 -0.386 -0.615 HL42 R9A 113 R9A HBG HBG H 0 1 N N N 6.852 18.735 23.484 -6.817 -1.571 -1.454 HBG R9A 114 R9A HL11 1HL1 H 0 0 N N N 9.898 12.027 26.775 1.229 -2.473 1.286 HL11 R9A 115 R9A HL12 2HL1 H 0 0 N N N 9.695 10.675 25.620 1.269 -1.308 2.632 HL12 R9A 116 R9A HBH HBH H 0 1 N N N 6.990 18.969 24.613 -8.908 -2.474 -0.400 HBH R9A 117 R9A HBH1 1HBH H 0 0 N N N 6.422 19.760 23.193 -9.110 -0.854 0.343 HBH1 R9A 118 R9A HBF HBF H 0 1 N N N 5.352 17.136 23.207 -5.747 -2.753 -0.052 HBF R9A 119 R9A HBE HBE H 0 1 N N N 4.544 18.072 23.009 -8.221 -2.922 1.503 HBE R9A 120 R9A HBE1 1HBE H 0 0 N N N 5.113 17.286 24.424 ? ? ? HBE1 R9A 121 R9A HBD HBD H 0 1 N N N 3.775 15.741 24.106 -6.892 -4.052 3.213 HBD R9A 122 R9A HBD1 1HBD H 0 0 N N N 3.205 16.529 22.689 ? ? ? HBD1 R9A 123 R9A HBC HBC H 0 1 N N N 4.456 14.055 22.900 -4.502 -4.207 1.931 HBC R9A 124 R9A HBC1 1HBC H 0 0 N N N 3.882 14.846 21.476 -4.564 -3.335 3.473 HBC1 R9A 125 R9A HBB HBB H 0 1 N N N 5.762 14.846 20.713 -3.839 -2.385 0.856 HBB R9A 126 R9A HBB1 1HBB H 0 0 N N N 6.338 14.050 22.143 -3.719 -1.552 2.425 HBB1 R9A 127 # # 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 R9A CM2 NNG SING N N 1 R9A CM2 HM23 SING N N 2 R9A CM2 HM22 SING N N 3 R9A CM2 HM21 SING N N 4 R9A NNG CM1 SING N N 5 R9A NNG CNE SING N N 6 R9A CM1 HM13 SING N N 7 R9A CM1 HM12 SING N N 8 R9A CM1 HM11 SING N N 9 R9A CNE CNF SING Y N 10 R9A CNE CND DOUB Y N 11 R9A CNF CNA DOUB Y N 12 R9A CNF HNF SING N N 13 R9A CNA CNB SING Y N 14 R9A CNA OL5 SING N N 15 R9A CNB CNC DOUB Y N 16 R9A CNB HNB SING N N 17 R9A CNC CND SING Y N 18 R9A CNC HNC SING N N 19 R9A CND HND SING N N 20 R9A OL5 CL4 SING N N 21 R9A CL4 CL3 SING N N 22 R9A CL4 HL91 SING N N 23 R9A CL4 HL92 SING N N 24 R9A CL3 CL2 SING N N 25 R9A CL3 HL81 SING N N 26 R9A CL3 HL82 SING N N 27 R9A CL2 CL1 SING N N 28 R9A CL2 HL71 SING N N 29 R9A CL2 HL72 SING N N 30 R9A CL1 CL0 SING N N 31 R9A CL1 HL61 SING N N 32 R9A CL1 HL62 SING N N 33 R9A CAK CAJ SING Y N 34 R9A CAK CAB SING Y N 35 R9A CAK CA0 DOUB N N 36 R9A CAJ CAI DOUB Y N 37 R9A CAJ HAJ SING N N 38 R9A CAB CAC DOUB Y N 39 R9A CAB NAA SING N N 40 R9A CAC CAH SING Y N 41 R9A CAC NAD SING N N 42 R9A CAH CAI SING Y N 43 R9A CAH CAG DOUB N N 44 R9A CA0 CAM SING N N 45 R9A CA0 CL8 SING N N 46 R9A CAI HAI SING N N 47 R9A CAG CAF SING N N 48 R9A CAG HAG SING N N 49 R9A CAF CAE DOUB N N 50 R9A CAF HAF SING N N 51 R9A CAE NAD SING N N 52 R9A CAE HAE SING N N 53 R9A NAD RU SING N N 54 R9A NAA CAN SING N N 55 R9A NAA RU SING N N 56 R9A CAN CAM DOUB N N 57 R9A CAN HAN SING N N 58 R9A CAM HAM SING N N 59 R9A RU NCL SING N N 60 R9A RU NCA SING N N 61 R9A RU NBL SING N N 62 R9A RU NBA SING N N 63 R9A NCL CCK SING N N 64 R9A NCL CCG SING N N 65 R9A CCK CCJ SING N N 66 R9A CCK HCK SING N N 67 R9A CCK HCK1 SING N N 68 R9A CCJ CCI SING N N 69 R9A CCJ HCJ SING N N 70 R9A CCJ HCJ1 SING N N 71 R9A CCI CCH DOUB N N 72 R9A CCI HCI SING N N 73 R9A CCG CCH SING N N 74 R9A CCG CCF SING N N 75 R9A CCG HCG SING N N 76 R9A CCH HCH SING N N 77 R9A CCF CCE SING N N 78 R9A CCF NCA SING N N 79 R9A CCF HCF SING N N 80 R9A CCE CCD SING N N 81 R9A CCE HCE SING N N 82 R9A CCE HCE1 SING N N 83 R9A CCD CCC SING N N 84 R9A CCD HCD SING N N 85 R9A CCD HCD1 SING N N 86 R9A CCC CCB SING N N 87 R9A CCC HCC SING N N 88 R9A CCC HCC1 SING N N 89 R9A CCB NCA SING N N 90 R9A CCB HCB SING N N 91 R9A CCB HCB1 SING N N 92 R9A NBL CBK SING N N 93 R9A NBL CBG SING N N 94 R9A CBK CBJ SING N N 95 R9A CBK HBK SING N N 96 R9A CBK HBK1 SING N N 97 R9A CL0 CL5 SING N N 98 R9A CL0 HL51 SING N N 99 R9A CL0 HL52 SING N N 100 R9A CBJ CBI SING N N 101 R9A CBJ HBJ SING N N 102 R9A CBJ HBJ1 SING N N 103 R9A CBI CBH SING N N 104 R9A CBI HBI SING N N 105 R9A CBI HBI1 SING N N 106 R9A CL6 CL7 SING N N 107 R9A CL6 CL5 SING N N 108 R9A CL6 HL31 SING N N 109 R9A CL6 HL32 SING N N 110 R9A CL7 CL8 SING N N 111 R9A CL7 HL21 SING N N 112 R9A CL7 HL22 SING N N 113 R9A CL5 HL41 SING N N 114 R9A CL5 HL42 SING N N 115 R9A CBG CBH SING N N 116 R9A CBG CBF SING N N 117 R9A CBG HBG SING N N 118 R9A CL8 HL11 SING N N 119 R9A CL8 HL12 SING N N 120 R9A CBH HBH SING N N 121 R9A CBH HBH1 SING N N 122 R9A CBF CBE SING N N 123 R9A CBF NBA SING N N 124 R9A CBF HBF SING N N 125 R9A CBE CBD SING N N 126 R9A CBE HBE SING N N 127 R9A CBE HBE1 SING N N 128 R9A CBD CBC SING N N 129 R9A CBD HBD SING N N 130 R9A CBD HBD1 SING N N 131 R9A CBC CBB SING N N 132 R9A CBC HBC SING N N 133 R9A CBC HBC1 SING N N 134 R9A CBB NBA SING N N 135 R9A CBB HBB SING N N 136 R9A CBB HBB1 SING N N 137 # # 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 R9A SMILES ACDLabs 10.04 "O(c1cccc(N(C)C)c1)CCCCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10" R9A SMILES_CANONICAL CACTVS 3.341 "CN(C)c1cccc(OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@@H]8[C@H]9CCCCN69)N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)c1" R9A SMILES CACTVS 3.341 "CN(C)c1cccc(OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1" R9A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2" R9A SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2" R9A InChI InChI 1.03 "InChI=1S/C29H35N3O.C10H18N2.C10H16N2.Ru/c1-32(2)25-14-10-15-26(22-25)33-21-9-7-5-3-4-6-8-12-23-18-20-31-29-27(23)17-16-24-13-11-19-30-28(24)29;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-11,13-20,22H,3-9,12,21H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6" R9A InChIKey InChI 1.03 KSZLCAAYKNWBHP-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id R9A _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "[(2R,2'R)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[9-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)nonyl]oxy}-N,N-dimethylanilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]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 R9A "Create component" 2006-02-27 EBI R9A "Modify descriptor" 2011-06-04 RCSB R9A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R9A _pdbx_chem_comp_synonyms.name "BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)NONYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##