data_R7U # _chem_comp.id R7U _chem_comp.name "RUTHENIUM WIRE, 7 CARBON LINKER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H65 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-{[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEP TYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-24 _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 845.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R7U _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 R7U CM2 CM2 C 0 1 N N N 2.474 -1.021 24.345 16.352 0.525 -0.109 CM2 R7U 1 R7U NNG NNG N 0 1 N N N 3.721 -0.369 24.749 15.030 1.051 -0.459 NNG R7U 2 R7U CM1 CM1 C 0 1 N N N 4.364 -0.797 25.989 14.916 2.279 -1.249 CM1 R7U 3 R7U CNE CNE C 0 1 Y N N 4.297 0.654 23.967 13.878 0.381 -0.039 CNE R7U 4 R7U CNF CNF C 0 1 Y N N 5.467 1.296 24.394 12.626 0.882 -0.365 CNF R7U 5 R7U CNA CNA C 0 1 Y N N 6.036 2.314 23.628 11.485 0.211 0.048 CNA R7U 6 R7U CNB CNB C 0 1 Y N N 5.447 2.695 22.430 11.598 -0.952 0.796 CNB R7U 7 R7U CNC CNC C 0 1 Y N N 4.292 2.064 21.998 12.846 -1.446 1.125 CNC R7U 8 R7U CND CND C 0 1 Y N N 3.711 1.049 22.755 13.985 -0.784 0.711 CND R7U 9 R7U OL5 OL5 O 0 1 N N N 7.174 2.951 24.048 10.257 0.695 -0.275 OL5 R7U 10 R7U CL4 CL4 C 0 1 N N N 7.210 3.541 25.347 9.298 -0.201 0.291 CL4 R7U 11 R7U CL3 CL3 C 0 1 N N N 7.212 5.058 25.218 7.886 0.289 -0.037 CL3 R7U 12 R7U CL2 CL2 C 0 1 N N N 8.364 5.702 25.977 6.860 -0.670 0.568 CL2 R7U 13 R7U CL1 CL1 C 0 1 N N N 8.741 7.047 25.369 5.448 -0.180 0.240 CL1 R7U 14 R7U CAK CAK C 0 1 Y N N 9.913 11.340 23.918 -0.100 -1.615 -0.299 CAK R7U 15 R7U CAJ CAJ C 0 1 Y N N 10.365 11.338 22.586 0.484 -2.575 -1.229 CAJ R7U 16 R7U CAB CAB C 0 1 Y N N 9.114 12.464 24.395 -1.475 -1.142 -0.516 CAB R7U 17 R7U CAC CAC C 0 1 Y N N 8.819 13.544 23.476 -2.168 -1.569 -1.558 CAC R7U 18 R7U CAH CAH C 0 1 Y N N 9.309 13.502 22.095 -1.573 -2.495 -2.530 CAH R7U 19 R7U CA0 CA0 C 0 1 N N N 10.153 10.300 24.945 0.594 -1.126 0.800 CA0 R7U 20 R7U CAI CAI C 0 1 Y N N 10.070 12.396 21.694 -0.222 -2.994 -2.307 CAI R7U 21 R7U CAG CAG C 0 1 N N N 8.966 14.586 21.295 -2.326 -2.863 -3.637 CAG R7U 22 R7U CAF CAF C 0 1 N N N 8.193 15.623 21.843 -3.628 -2.345 -3.796 CAF R7U 23 R7U CAE CAE C 0 1 N N N 7.750 15.610 23.179 -4.173 -1.512 -2.889 CAE R7U 24 R7U NAD NAD N 0 1 N N N 8.053 14.578 23.990 -3.475 -1.125 -1.753 NAD R7U 25 R7U NAA NAA N 0 1 N N N 8.614 12.580 25.695 -2.050 -0.226 0.373 NAA R7U 26 R7U CAN CAN C 0 1 N N N 8.856 11.612 26.591 -1.256 0.307 1.375 CAN R7U 27 R7U CAM CAM C 0 1 N N N 9.615 10.481 26.233 -0.006 -0.139 1.608 CAM R7U 28 R7U RU RU RU 0 0 N N N 7.535 14.323 25.980 -3.996 0.037 -0.162 RU R7U 29 R7U NCL NCL N 0 1 N N N 9.099 15.676 26.107 -4.473 1.406 1.380 NCL R7U 30 R7U CCK CCK C 0 1 N N N 10.308 15.264 26.104 -4.029 0.910 2.669 CCK R7U 31 R7U CCJ CCJ C 0 1 N N N 11.350 16.100 26.185 -4.341 1.943 3.765 CCJ R7U 32 R7U CCI CCI C 0 1 N N N 11.115 17.536 26.278 -3.631 3.265 3.463 CCI R7U 33 R7U CCG CCG C 0 1 N N R 8.790 16.916 26.183 -3.647 2.616 1.095 CCG R7U 34 R7U CCH CCH C 0 1 N N N 9.853 17.944 26.277 -4.047 3.726 2.055 CCH R7U 35 R7U CCF CCF C 0 1 N N S 7.327 17.240 26.176 -3.856 2.948 -0.361 CCF R7U 36 R7U CCE CCE C 0 1 N N N 6.771 18.515 26.250 -3.112 4.161 -0.905 CCE R7U 37 R7U CCD CCD C 0 1 N N N 5.382 18.634 26.229 -3.721 4.435 -2.297 CCD R7U 38 R7U CCC CCC C 0 1 N N N 4.584 17.489 26.136 -3.560 3.180 -3.167 CCC R7U 39 R7U CCB CCB C 0 1 N N N 5.167 16.222 26.062 -4.223 1.980 -2.446 CCB R7U 40 R7U NCA NCA N 0 1 N N N 6.505 16.108 26.085 -3.508 1.794 -1.207 NCA R7U 41 R7U NBL NBL N 0 1 N N N 5.958 12.987 25.917 -6.039 -0.185 -0.698 NBL R7U 42 R7U CBK CBK C 0 1 N N N 5.627 12.445 24.810 -6.557 1.000 -1.333 CBK R7U 43 R7U CL0 CL0 C 0 1 N N N 9.789 6.863 24.279 4.421 -1.139 0.846 CL0 R7U 44 R7U CBJ CBJ C 0 1 N N N 4.616 11.577 24.719 -8.079 0.949 -1.509 CBJ R7U 45 R7U CBI CBI C 0 1 N N N 3.860 11.232 25.916 -8.805 0.619 -0.204 CBI R7U 46 R7U CL6 CL6 C 0 1 N N N 10.957 9.075 24.593 1.983 -1.608 1.123 CL6 R7U 47 R7U CL5 CL5 C 0 1 N N N 10.163 8.192 23.633 3.010 -0.649 0.517 CL5 R7U 48 R7U CBG CBG C 0 1 N N R 5.356 12.747 27.018 -6.735 -0.357 0.600 CBG R7U 49 R7U CBH CBH C 0 1 N N N 4.218 11.807 27.055 -8.199 -0.686 0.356 CBH R7U 50 R7U CBF CBF C 0 1 N N R 5.871 13.464 28.226 -5.976 -1.282 1.503 CBF R7U 51 R7U CBE CBE C 0 1 N N N 5.374 13.359 29.516 -6.632 -2.595 1.847 CBE R7U 52 R7U CBD CBD C 0 1 N N N 5.991 14.115 30.508 -5.862 -3.354 2.614 CBD R7U 53 R7U CBC CBC C 0 1 N N N 7.072 14.945 30.214 -4.503 -2.861 3.027 CBC R7U 54 R7U CBB CBB C 0 1 N N N 7.549 15.030 28.912 -3.784 -2.049 1.948 CBB R7U 55 R7U NBA NBA N 0 1 N N N 6.958 14.302 27.958 -4.681 -1.670 0.887 NBA R7U 56 R7U HM23 3HM2 H 0 0 N N N 2.702 -1.989 23.874 16.465 -0.478 -0.522 HM23 R7U 57 R7U HM22 2HM2 H 0 0 N N N 1.941 -0.380 23.627 16.451 0.485 0.976 HM22 R7U 58 R7U HM21 1HM2 H 0 0 N N N 1.842 -1.185 25.230 17.123 1.176 -0.521 HM21 R7U 59 R7U HM13 3HM1 H 0 0 N N N 3.944 -1.763 26.305 14.369 3.029 -0.678 HM13 R7U 60 R7U HM12 2HM1 H 0 0 N N N 4.186 -0.046 26.772 14.382 2.067 -2.176 HM12 R7U 61 R7U HM11 1HM1 H 0 0 N N N 5.446 -0.905 25.823 15.912 2.655 -1.482 HM11 R7U 62 R7U HNF HNF H 0 1 N N N 5.932 1.001 25.323 12.539 1.787 -0.947 HNF R7U 63 R7U HNB HNB H 0 1 N N N 5.888 3.482 21.836 10.709 -1.473 1.121 HNB R7U 64 R7U HNC HNC H 0 1 N N N 3.837 2.362 21.065 12.931 -2.352 1.708 HNC R7U 65 R7U HND HND H 0 1 N N N 2.809 0.566 22.409 14.960 -1.172 0.969 HND R7U 66 R7U HL71 1HL7 H 0 0 N N N 8.122 3.217 25.871 9.443 -1.198 -0.125 HL71 R7U 67 R7U HL72 2HL7 H 0 0 N N N 6.325 3.223 25.918 9.428 -0.236 1.373 HL72 R7U 68 R7U HL61 1HL6 H 0 0 N N N 6.272 5.435 25.648 7.742 1.286 0.379 HL61 R7U 69 R7U HL62 2HL6 H 0 0 N N N 7.306 5.318 24.153 7.757 0.325 -1.119 HL62 R7U 70 R7U HL51 1HL5 H 0 0 N N N 9.237 5.035 25.918 7.004 -1.667 0.152 HL51 R7U 71 R7U HL52 2HL5 H 0 0 N N N 8.059 5.857 27.023 6.990 -0.705 1.650 HL52 R7U 72 R7U HL41 1HL4 H 0 0 N N N 9.156 7.692 26.158 5.304 0.817 0.656 HL41 R7U 73 R7U HL42 2HL4 H 0 0 N N N 7.844 7.510 24.932 5.318 -0.145 -0.842 HL42 R7U 74 R7U HAJ HAJ H 0 1 N N N 10.955 10.504 22.234 1.481 -2.961 -1.075 HAJ R7U 75 R7U HAI HAI H 0 1 N N N 10.440 12.350 20.680 0.219 -3.695 -3.001 HAI R7U 76 R7U HAG HAG H 0 1 N N N 9.290 14.630 20.266 -1.918 -3.539 -4.372 HAG R7U 77 R7U HAF HAF H 0 1 N N N 7.929 16.462 21.216 -4.207 -2.626 -4.667 HAF R7U 78 R7U HAE HAE H 0 1 N N N 7.163 16.434 23.557 -5.176 -1.138 -3.050 HAE R7U 79 R7U HAN HAN H 0 1 N N N 8.466 11.700 27.594 -1.596 1.147 1.965 HAN R7U 80 R7U HAM HAM H 0 1 N N N 9.792 9.720 26.979 0.550 0.273 2.442 HAM R7U 81 R7U HCB HCB H 0 1 N N N 10.449 14.637 25.193 -2.961 0.711 2.674 HCB R7U 82 R7U HCK1 1HCK H 0 0 N N N 10.412 14.515 26.924 -4.531 -0.017 2.937 HCK1 R7U 83 R7U HCC HCC H 0 1 N N N 11.990 15.788 27.043 -3.996 1.558 4.725 HCC R7U 84 R7U HCJ1 1HCJ H 0 0 N N N 12.029 15.906 25.322 -5.417 2.109 3.804 HCJ1 R7U 85 R7U HCD HCD H 0 1 N N N 11.934 18.237 26.345 -2.553 3.115 3.492 HCD R7U 86 R7U HCG HCG H 0 1 N N N 9.110 17.984 26.194 -2.589 2.383 1.245 HCG R7U 87 R7U HCE HCE H 0 1 N N N 9.608 18.994 26.343 -3.522 4.643 1.802 HCE R7U 88 R7U HCF HCF H 0 1 N N N 7.421 18.349 26.249 -4.934 3.155 -0.491 HCF R7U 89 R7U HCH HCH H 0 1 N N N 7.202 19.147 25.439 -2.059 3.930 -0.996 HCH R7U 90 R7U HCE1 1HCE H 0 0 N N N 7.166 19.031 27.156 -3.279 5.010 -0.253 HCE1 R7U 91 R7U HCI HCI H 0 1 N N N 5.100 19.329 25.404 -3.201 5.268 -2.767 HCI R7U 92 R7U HCD1 1HCD H 0 0 N N N 5.064 19.214 27.127 -4.779 4.667 -2.195 HCD1 R7U 93 R7U HCJ HCJ H 0 1 N N N 3.866 17.494 26.989 -2.504 2.970 -3.305 HCJ R7U 94 R7U HCC1 1HCC H 0 0 N N N 3.900 17.610 25.264 -4.049 3.334 -4.123 HCC1 R7U 95 R7U HCK HCK H 0 1 N N N 4.781 15.705 25.152 -4.196 1.109 -3.077 HCK R7U 96 R7U HCB1 1HCB H 0 0 N N N 4.742 15.586 26.873 -5.244 2.314 -2.242 HCB1 R7U 97 R7U HBB HBB H 0 1 N N N 5.440 13.262 24.075 -6.150 1.024 -2.361 HBB R7U 98 R7U HBK1 1HBK H 0 0 N N N 6.535 11.954 24.388 -6.278 1.899 -0.796 HBK1 R7U 99 R7U HL31 1HL3 H 0 0 N N N 9.369 6.207 23.502 4.566 -2.136 0.430 HL31 R7U 100 R7U HL32 2HL3 H 0 0 N N N 10.691 6.420 24.726 4.551 -1.174 1.927 HL32 R7U 101 R7U HBC HBC H 0 1 N N N 4.994 10.637 24.253 -8.326 0.189 -2.256 HBC R7U 102 R7U HBJ1 1HBJ H 0 0 N N N 3.905 11.938 23.940 -8.428 1.918 -1.876 HBJ1 R7U 103 R7U HBD HBD H 0 1 N N N 2.776 11.420 25.734 -9.865 0.477 -0.398 HBD R7U 104 R7U HBI1 1HBI H 0 0 N N N 3.862 10.125 26.046 -8.660 1.426 0.511 HBI1 R7U 105 R7U HL11 1HL1 H 0 0 N N N 11.176 8.509 25.510 2.128 -2.605 0.707 HL11 R7U 106 R7U HL12 2HL1 H 0 0 N N N 11.898 9.382 24.112 2.113 -1.643 2.205 HL12 R7U 107 R7U HL21 1HL2 H 0 0 N N N 9.236 8.719 23.363 2.865 0.348 0.933 HL21 R7U 108 R7U HL22 2HL2 H 0 0 N N N 10.778 7.993 22.743 2.880 -0.614 -0.564 HL22 R7U 109 R7U HBG HBG H 0 1 N N N 4.546 12.195 27.550 -6.721 0.631 1.105 HBG R7U 110 R7U HBE HBE H 0 1 N N N 4.416 11.019 27.819 -8.283 -1.481 -0.374 HBE R7U 111 R7U HBH1 1HBH H 0 0 N N N 3.334 12.317 27.504 -8.678 -0.946 1.292 HBH1 R7U 112 R7U HBF HBF H 0 1 N N N 5.119 13.018 28.917 -5.825 -0.750 2.445 HBF R7U 113 R7U HBH HBH H 0 1 N N N 5.367 12.287 29.822 -7.598 -2.869 1.509 HBH R7U 114 R7U HBE1 1HBE H 0 0 N N N 4.282 13.582 29.509 ? ? ? HBE1 R7U 115 R7U HBI HBI H 0 1 N N N 6.299 13.424 31.328 -6.204 -4.321 2.943 HBI R7U 116 R7U HBD1 1HBD H 0 0 N N N 5.209 14.731 31.010 ? ? ? HBD1 R7U 117 R7U HBJ HBJ H 0 1 N N N 6.833 15.974 30.570 -3.882 -3.723 3.287 HBJ R7U 118 R7U HBC1 1HBC H 0 0 N N N 7.920 14.669 30.883 -4.617 -2.234 3.915 HBC1 R7U 119 R7U HBK HBK H 0 1 N N N 7.551 16.100 28.599 -2.982 -2.678 1.534 HBK R7U 120 R7U HBB1 1HBB H 0 0 N N N 8.641 14.803 28.913 -3.316 -1.180 2.404 HBB1 R7U 121 # # 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 R7U CM2 NNG SING N N 1 R7U CM2 HM23 SING N N 2 R7U CM2 HM22 SING N N 3 R7U CM2 HM21 SING N N 4 R7U NNG CM1 SING N N 5 R7U NNG CNE SING N N 6 R7U CM1 HM13 SING N N 7 R7U CM1 HM12 SING N N 8 R7U CM1 HM11 SING N N 9 R7U CNE CNF SING Y N 10 R7U CNE CND DOUB Y N 11 R7U CNF CNA DOUB Y N 12 R7U CNF HNF SING N N 13 R7U CNA CNB SING Y N 14 R7U CNA OL5 SING N N 15 R7U CNB CNC DOUB Y N 16 R7U CNB HNB SING N N 17 R7U CNC CND SING Y N 18 R7U CNC HNC SING N N 19 R7U CND HND SING N N 20 R7U OL5 CL4 SING N N 21 R7U CL4 CL3 SING N N 22 R7U CL4 HL71 SING N N 23 R7U CL4 HL72 SING N N 24 R7U CL3 CL2 SING N N 25 R7U CL3 HL61 SING N N 26 R7U CL3 HL62 SING N N 27 R7U CL2 CL1 SING N N 28 R7U CL2 HL51 SING N N 29 R7U CL2 HL52 SING N N 30 R7U CL1 CL0 SING N N 31 R7U CL1 HL41 SING N N 32 R7U CL1 HL42 SING N N 33 R7U CAK CAJ SING Y N 34 R7U CAK CAB SING Y N 35 R7U CAK CA0 DOUB N N 36 R7U CAJ CAI DOUB Y N 37 R7U CAJ HAJ SING N N 38 R7U CAB CAC DOUB Y N 39 R7U CAB NAA SING N N 40 R7U CAC CAH SING Y N 41 R7U CAC NAD SING N N 42 R7U CAH CAI SING Y N 43 R7U CAH CAG DOUB N N 44 R7U CA0 CAM SING N N 45 R7U CA0 CL6 SING N N 46 R7U CAI HAI SING N N 47 R7U CAG CAF SING N N 48 R7U CAG HAG SING N N 49 R7U CAF CAE DOUB N N 50 R7U CAF HAF SING N N 51 R7U CAE NAD SING N N 52 R7U CAE HAE SING N N 53 R7U NAD RU SING N N 54 R7U NAA CAN SING N N 55 R7U NAA RU SING N N 56 R7U CAN CAM DOUB N N 57 R7U CAN HAN SING N N 58 R7U CAM HAM SING N N 59 R7U RU NCL SING N N 60 R7U RU NCA SING N N 61 R7U RU NBL SING N N 62 R7U RU NBA SING N N 63 R7U NCL CCK SING N N 64 R7U NCL CCG SING N N 65 R7U CCK CCJ SING N N 66 R7U CCK HCB SING N N 67 R7U CCK HCK1 SING N N 68 R7U CCJ CCI SING N N 69 R7U CCJ HCC SING N N 70 R7U CCJ HCJ1 SING N N 71 R7U CCI CCH DOUB N N 72 R7U CCI HCD SING N N 73 R7U CCG CCH SING N N 74 R7U CCG CCF SING N N 75 R7U CCG HCG SING N N 76 R7U CCH HCE SING N N 77 R7U CCF CCE SING N N 78 R7U CCF NCA SING N N 79 R7U CCF HCF SING N N 80 R7U CCE CCD SING N N 81 R7U CCE HCH SING N N 82 R7U CCE HCE1 SING N N 83 R7U CCD CCC SING N N 84 R7U CCD HCI SING N N 85 R7U CCD HCD1 SING N N 86 R7U CCC CCB SING N N 87 R7U CCC HCJ SING N N 88 R7U CCC HCC1 SING N N 89 R7U CCB NCA SING N N 90 R7U CCB HCK SING N N 91 R7U CCB HCB1 SING N N 92 R7U NBL CBK SING N N 93 R7U NBL CBG SING N N 94 R7U CBK CBJ SING N N 95 R7U CBK HBB SING N N 96 R7U CBK HBK1 SING N N 97 R7U CL0 CL5 SING N N 98 R7U CL0 HL31 SING N N 99 R7U CL0 HL32 SING N N 100 R7U CBJ CBI SING N N 101 R7U CBJ HBC SING N N 102 R7U CBJ HBJ1 SING N N 103 R7U CBI CBH SING N N 104 R7U CBI HBD SING N N 105 R7U CBI HBI1 SING N N 106 R7U CL6 CL5 SING N N 107 R7U CL6 HL11 SING N N 108 R7U CL6 HL12 SING N N 109 R7U CL5 HL21 SING N N 110 R7U CL5 HL22 SING N N 111 R7U CBG CBH SING N N 112 R7U CBG CBF SING N N 113 R7U CBG HBG SING N N 114 R7U CBH HBE SING N N 115 R7U CBH HBH1 SING N N 116 R7U CBF CBE SING N N 117 R7U CBF NBA SING N N 118 R7U CBF HBF SING N N 119 R7U CBE CBD SING N N 120 R7U CBE HBH SING N N 121 R7U CBE HBE1 SING N N 122 R7U CBD CBC SING N N 123 R7U CBD HBI SING N N 124 R7U CBD HBD1 SING N N 125 R7U CBC CBB SING N N 126 R7U CBC HBJ SING N N 127 R7U CBC HBC1 SING N N 128 R7U CBB NBA SING N N 129 R7U CBB HBK SING N N 130 R7U CBB HBB1 SING N N 131 # # 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 R7U SMILES ACDLabs 10.04 "O(c1cccc(N(C)C)c1)CCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10" R7U SMILES_CANONICAL CACTVS 3.341 "CN(C)c1cccc(OCCCCCCCC2=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" R7U SMILES CACTVS 3.341 "CN(C)c1cccc(OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1" R7U SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2" R7U SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2" R7U InChI InChI 1.03 "InChI=1S/C27H31N3O.C10H18N2.C10H16N2.Ru/c1-30(2)23-12-8-13-24(20-23)31-19-7-5-3-4-6-10-21-16-18-29-27-25(21)15-14-22-11-9-17-28-26(22)27;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h8-9,11-18,20H,3-7,10,19H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t;;9-,10?;/m..1./s1" R7U InChIKey InChI 1.03 IMQTUEGSOQVAKT-VRDUHUMSSA-N # _pdbx_chem_comp_identifier.comp_id R7U _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-{[7-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)heptyl]oxy}-N,N-dimethylanilinato(2-)][(6R)-6-[(2S)-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 R7U "Create component" 2006-02-24 EBI R7U "Modify descriptor" 2011-06-04 RCSB R7U "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R7U _pdbx_chem_comp_synonyms.name "BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEPTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##