data_R5B # _chem_comp.id R5B _chem_comp.name "RUTHENIUM WIRE WC5" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H61 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-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)PEN TYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-21 _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 817.082 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R5B _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 R5B CM2 CM2 C 0 1 N N N 4.373 -0.648 25.851 14.351 0.150 -0.468 CM2 R5B 1 R5B NNG NNG N 0 1 N N N 3.720 -0.242 24.610 13.007 0.606 -0.834 NNG R5B 2 R5B CM1 CM1 C 0 1 N N N 2.513 -0.949 24.191 12.838 1.652 -1.845 CM1 R5B 3 R5B CNE CNE C 0 1 Y N N 4.250 0.797 23.821 11.887 0.042 -0.218 CNE R5B 4 R5B CNF CNF C 0 1 Y N N 5.384 1.503 24.254 10.614 0.477 -0.560 CNF R5B 5 R5B CNA CNA C 0 1 Y N N 5.921 2.544 23.489 9.505 -0.089 0.049 CNA R5B 6 R5B CNB CNB C 0 1 Y N N 5.331 2.875 22.273 9.670 -1.080 1.006 CNB R5B 7 R5B CNC CNC C 0 1 Y N N 4.219 2.181 21.829 10.939 -1.508 1.350 CNC R5B 8 R5B CND CND C 0 1 Y N N 3.666 1.140 22.593 12.046 -0.950 0.741 CND R5B 9 R5B OL5 OL5 O 0 1 N N N 7.023 3.239 23.943 8.257 0.330 -0.287 OL5 R5B 10 R5B CL4 CL4 C 0 1 N N N 7.142 3.638 25.321 7.339 -0.427 0.505 CL4 R5B 11 R5B CL3 CL3 C 0 1 N N N 7.137 5.151 25.525 5.908 -0.002 0.173 CL3 R5B 12 R5B CL2 CL2 C 0 1 N N N 7.615 5.903 24.295 4.925 -0.813 1.020 CL2 R5B 13 R5B CL1 CL1 C 0 1 N N N 8.155 7.284 24.646 3.493 -0.388 0.689 CL1 R5B 14 R5B CL0 CL0 C 0 1 N N N 8.670 7.931 23.369 2.511 -1.198 1.536 CL0 R5B 15 R5B CAK CAK C 0 1 Y N N 12.554 10.478 20.645 -1.227 -2.849 -1.611 CAK R5B 16 R5B CAJ CAJ C 0 1 Y N N 11.754 9.357 20.372 0.134 -3.300 -1.341 CAJ R5B 17 R5B CAB CAB C 0 1 Y N N 12.364 11.169 21.923 -1.759 -1.685 -0.889 CAB R5B 18 R5B CAC CAC C 0 1 Y N N 11.366 10.686 22.864 -1.012 -1.044 -0.005 CAC R5B 19 R5B CAH CAH C 0 1 Y N N 10.560 9.512 22.530 0.361 -1.488 0.273 CAH R5B 20 R5B CAI CAI C 0 1 Y N N 10.784 8.886 21.288 0.897 -2.645 -0.433 CAI R5B 21 R5B CAG CAG C 0 1 N N N 9.579 9.122 23.586 1.102 -0.780 1.210 CAG R5B 22 R5B CA0 CA0 C 0 1 N N N 13.532 11.016 19.811 -2.050 -3.482 -2.533 CA0 R5B 23 R5B CAF CAF C 0 1 N N N 9.513 9.896 24.761 0.527 0.336 1.853 CAF R5B 24 R5B CAE CAE C 0 1 N N N 10.342 11.010 24.978 -0.731 0.736 1.590 CAE R5B 25 R5B NAD NAD N 0 1 N N N 11.244 11.392 24.058 -1.528 0.064 0.672 NAD R5B 26 R5B NAA NAA N 0 1 N N N 13.091 12.292 22.310 -3.063 -1.256 -1.143 NAA R5B 27 R5B CAN CAN C 0 1 N N N 14.025 12.775 21.475 -3.836 -1.931 -2.078 CAN R5B 28 R5B CAM CAM C 0 1 N N N 14.252 12.150 20.233 -3.357 -2.996 -2.747 CAM R5B 29 R5B RU RU RU 0 0 N N N 12.544 12.996 24.177 -3.435 0.352 0.040 RU R5B 30 R5B NCL NCL N 0 1 N N N 10.796 13.995 23.712 -3.609 2.205 1.060 NCL R5B 31 R5B CCK CCK C 0 1 N N N 10.415 14.076 22.495 -3.457 1.977 2.497 CCK R5B 32 R5B CCJ CCJ C 0 1 N N N 9.292 14.709 22.139 -3.540 3.334 3.211 CCJ R5B 33 R5B CCI CCI C 0 1 N N N 8.466 15.336 23.166 -2.449 4.289 2.719 CCI R5B 34 R5B CCG CCG C 0 1 N N S 10.143 14.513 24.683 -2.357 2.934 0.687 CCG R5B 35 R5B CCH CCH C 0 1 N N N 8.882 15.243 24.423 -2.487 4.366 1.179 CCH R5B 36 R5B CCF CCF C 0 1 N N R 10.729 14.329 26.051 -1.987 2.708 -0.738 CCF R5B 37 R5B CCE CCE C 0 1 N N N 10.195 14.800 27.249 -1.783 3.919 -1.635 CCE R5B 38 R5B CCD CCD C 0 1 N N N 10.880 14.531 28.433 -0.992 3.404 -2.856 CCD R5B 39 R5B CCC CCC C 0 1 N N N 12.073 13.806 28.401 -1.739 2.234 -3.500 CCC R5B 40 R5B CCB CCB C 0 1 N N N 12.585 13.345 27.187 -2.110 1.164 -2.465 CCB R5B 41 R5B NCA NCA N 0 1 N N N 11.925 13.606 26.048 -2.937 1.790 -1.433 NCA R5B 42 R5B NBL NBL N 0 1 N N N 14.319 12.057 24.684 -5.504 0.346 -0.437 NBL R5B 43 R5B CBK CBK C 0 1 N N N 14.349 10.792 24.851 -5.659 0.594 -1.872 CBK R5B 44 R5B CBJ CBJ C 0 1 N N N 15.475 10.144 25.174 -7.153 0.537 -2.215 CBJ R5B 45 R5B CBI CBI C 0 1 N N N 16.716 10.889 25.345 -7.754 -0.824 -1.856 CBI R5B 46 R5B CBG CBG C 0 1 N N R 15.357 12.798 24.810 -5.896 -1.087 -0.287 CBG R5B 47 R5B CBH CBH C 0 1 N N N 16.664 12.202 25.168 -7.409 -1.177 -0.396 CBH R5B 48 R5B CBF CBF C 0 1 N N S 15.159 14.265 24.578 -5.234 -1.735 0.881 CBF R5B 49 R5B CBE CBE C 0 1 N N N 16.139 15.252 24.664 -6.116 -2.285 1.967 CBE R5B 50 R5B CBD CBD C 0 1 N N N 15.771 16.574 24.416 -5.440 -2.798 2.983 CBD R5B 51 R5B CBC CBC C 0 1 N N N 14.448 16.881 24.092 -3.938 -2.800 2.977 CBC R5B 52 R5B CBB CBB C 0 1 N N N 13.487 15.871 24.013 -3.302 -1.665 2.180 CBB R5B 53 R5B NBA NBA N 0 1 N N N 13.840 14.600 24.251 -4.311 -0.793 1.593 NBA R5B 54 R5B HM23 3HM2 H 0 0 N N N 3.962 -1.613 26.183 15.015 0.253 -1.326 HM23 R5B 55 R5B HM22 2HM2 H 0 0 N N N 4.194 0.113 26.625 14.310 -0.896 -0.164 HM22 R5B 56 R5B HM21 1HM2 H 0 0 N N N 5.455 -0.750 25.680 14.727 0.755 0.357 HM21 R5B 57 R5B HM13 3HM1 H 0 0 N N N 2.791 -1.912 23.739 12.324 2.505 -1.403 HM13 R5B 58 R5B HM12 2HM1 H 0 0 N N N 1.969 -0.341 23.453 12.249 1.263 -2.676 HM12 R5B 59 R5B HM11 1HM1 H 0 0 N N N 1.869 -1.127 25.065 13.816 1.966 -2.210 HM11 R5B 60 R5B HNF HNF H 0 1 N N N 5.849 1.238 25.192 10.488 1.249 -1.305 HNF R5B 61 R5B HNB HNB H 0 1 N N N 5.742 3.675 21.675 8.806 -1.518 1.484 HNB R5B 62 R5B HNC HNC H 0 1 N N N 3.770 2.443 20.882 11.064 -2.279 2.095 HNC R5B 63 R5B HND HND H 0 1 N N N 2.797 0.607 22.237 13.037 -1.286 1.011 HND R5B 64 R5B HL51 1HL5 H 0 0 N N N 8.112 3.266 25.683 7.463 -1.488 0.288 HL51 R5B 65 R5B HL52 2HL5 H 0 0 N N N 6.289 3.216 25.873 7.536 -0.247 1.561 HL52 R5B 66 R5B HL41 1HL4 H 0 0 N N N 7.827 5.382 26.350 5.784 1.059 0.389 HL41 R5B 67 R5B HL42 2HL4 H 0 0 N N N 6.109 5.469 25.751 5.711 -0.183 -0.884 HL42 R5B 68 R5B HL31 1HL3 H 0 0 N N N 6.757 6.033 23.619 5.049 -1.874 0.804 HL31 R5B 69 R5B HL32 2HL3 H 0 0 N N N 8.418 5.322 23.817 5.122 -0.632 2.077 HL32 R5B 70 R5B HL21 1HL2 H 0 0 N N N 8.968 7.198 25.382 3.370 0.674 0.905 HL21 R5B 71 R5B HL22 2HL2 H 0 0 N N N 7.354 7.900 25.081 3.297 -0.568 -0.368 HL22 R5B 72 R5B HL11 1HL1 H 0 0 N N N 7.788 8.304 22.828 2.634 -2.260 1.320 HL11 R5B 73 R5B HL12 2HL1 H 0 0 N N N 9.239 7.171 22.814 2.708 -1.018 2.593 HL12 R5B 74 R5B HAI HAI H 0 1 N N N 11.883 8.838 19.434 0.532 -4.156 -1.865 HAI R5B 75 R5B HAJ HAJ H 0 1 N N N 10.196 8.018 21.027 1.904 -2.980 -0.233 HAJ R5B 76 R5B HAG HAG H 0 1 N N N 13.736 10.567 18.850 -1.693 -4.339 -3.083 HAG R5B 77 R5B HAM HAM H 0 1 N N N 8.799 9.623 25.524 1.113 0.888 2.579 HAM R5B 78 R5B HAN HAN H 0 1 N N N 10.253 11.568 25.899 -1.130 1.601 2.106 HAN R5B 79 R5B HAE HAE H 0 1 N N N 14.603 13.643 21.756 -4.846 -1.594 -2.275 HAE R5B 80 R5B HAF HAF H 0 1 N N N 15.009 12.557 19.578 -3.994 -3.493 -3.469 HAF R5B 81 R5B HBB HBB H 0 1 N N N 11.253 14.518 21.907 -2.489 1.520 2.694 HBB R5B 82 R5B HCK1 1HCK H 0 0 N N N 10.363 13.040 22.087 -4.253 1.327 2.852 HCK1 R5B 83 R5B HBC HBC H 0 1 N N N 8.657 14.005 21.552 -3.421 3.180 4.286 HBC R5B 84 R5B HCJ1 1HCJ H 0 0 N N N 9.543 15.474 21.368 -4.519 3.780 3.023 HCJ1 R5B 85 R5B HBD HBD H 0 1 N N N 7.553 15.855 22.913 -1.475 3.921 3.040 HBD R5B 86 R5B HCG HCG H 0 1 N N N 9.286 15.112 25.070 -1.543 2.474 1.288 HCG R5B 87 R5B HBE HBE H 0 1 N N N 8.318 15.686 25.231 -1.654 4.955 0.813 HBE R5B 88 R5B HCF HCF H 0 1 N N N 9.926 14.885 26.589 -1.009 2.178 -0.713 HCF R5B 89 R5B HBH HBH H 0 1 N N N 10.033 15.900 27.166 -1.209 4.672 -1.109 HBH R5B 90 R5B HCE1 1HCE H 0 0 N N N 9.146 14.435 27.346 -2.745 4.306 -1.951 HCE1 R5B 91 R5B HBI HBI H 0 1 N N N 10.180 14.026 29.138 -0.006 3.070 -2.533 HBI R5B 92 R5B HCD1 1HCD H 0 0 N N N 11.068 15.496 28.958 -0.884 4.209 -3.583 HCD1 R5B 93 R5B HBJ HBJ H 0 1 N N N 12.863 14.408 28.909 -1.103 1.784 -4.267 HBJ R5B 94 R5B HCC1 1HCC H 0 0 N N N 11.974 12.937 29.092 -2.650 2.607 -3.973 HCC1 R5B 95 R5B HBK HBK H 0 1 N N N 13.633 13.710 27.082 -1.205 0.762 -2.012 HBK R5B 96 R5B HCB1 1HCB H 0 0 N N N 12.741 12.244 27.263 -2.669 0.364 -2.947 HCB1 R5B 97 R5B HCB HCB H 0 1 N N N 13.937 10.318 23.930 -5.124 -0.170 -2.435 HCB R5B 98 R5B HBK1 1HBK H 0 0 N N N 13.577 10.532 25.613 -5.263 1.578 -2.117 HBK1 R5B 99 R5B HCC HCC H 0 1 N N N 15.289 9.550 26.099 -7.281 0.713 -3.286 HCC R5B 100 R5B HBJ1 1HBJ H 0 0 N N N 15.647 9.338 24.423 -7.679 1.318 -1.663 HBJ1 R5B 101 R5B HCD HCD H 0 1 N N N 17.146 10.667 26.350 -7.343 -1.586 -2.519 HCD R5B 102 R5B HBI1 1HBI H 0 0 N N N 17.502 10.457 24.683 -8.836 -0.785 -1.976 HBI1 R5B 103 R5B HBG HBG H 0 1 N N N 16.452 12.830 25.019 -5.495 -1.608 -1.185 HBG R5B 104 R5B HCE HCE H 0 1 N N N 17.063 12.711 26.076 -7.731 -2.187 -0.169 HCE R5B 105 R5B HBH1 1HBH H 0 0 N N N 17.424 12.500 24.409 -7.864 -0.460 0.279 HBH1 R5B 106 R5B HBF HBF H 0 1 N N N 16.216 14.576 24.747 -4.626 -2.568 0.490 HBF R5B 107 R5B HCH HCH H 0 1 N N N 16.628 15.193 25.665 -7.178 -2.256 1.918 HCH R5B 108 R5B HBE1 1HBE H 0 0 N N N 16.988 14.980 23.995 ? ? ? HBE1 R5B 109 R5B HCI HCI H 0 1 N N N 16.433 16.980 23.616 -5.967 -3.220 3.827 HCI R5B 110 R5B HBD1 1HBD H 0 0 N N N 16.073 17.194 25.292 ? ? ? HBD1 R5B 111 R5B HCJ HCJ H 0 1 N N N 14.084 17.656 24.806 -3.596 -3.752 2.557 HCJ R5B 112 R5B HBC1 1HBC H 0 0 N N N 14.445 17.443 23.129 -3.584 -2.741 4.011 HBC1 R5B 113 R5B HCK HCK H 0 1 N N N 13.000 15.922 23.012 -2.691 -2.092 1.381 HCK R5B 114 R5B HBB1 1HBB H 0 0 N N N 12.638 16.136 24.686 -2.661 -1.080 2.841 HBB1 R5B 115 # # 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 R5B CM2 NNG SING N N 1 R5B CM2 HM23 SING N N 2 R5B CM2 HM22 SING N N 3 R5B CM2 HM21 SING N N 4 R5B NNG CM1 SING N N 5 R5B NNG CNE SING N N 6 R5B CM1 HM13 SING N N 7 R5B CM1 HM12 SING N N 8 R5B CM1 HM11 SING N N 9 R5B CNE CNF SING Y N 10 R5B CNE CND DOUB Y N 11 R5B CNF CNA DOUB Y N 12 R5B CNF HNF SING N N 13 R5B CNA CNB SING Y N 14 R5B CNA OL5 SING N N 15 R5B CNB CNC DOUB Y N 16 R5B CNB HNB SING N N 17 R5B CNC CND SING Y N 18 R5B CNC HNC SING N N 19 R5B CND HND SING N N 20 R5B OL5 CL4 SING N N 21 R5B CL4 CL3 SING N N 22 R5B CL4 HL51 SING N N 23 R5B CL4 HL52 SING N N 24 R5B CL3 CL2 SING N N 25 R5B CL3 HL41 SING N N 26 R5B CL3 HL42 SING N N 27 R5B CL2 CL1 SING N N 28 R5B CL2 HL31 SING N N 29 R5B CL2 HL32 SING N N 30 R5B CL1 CL0 SING N N 31 R5B CL1 HL21 SING N N 32 R5B CL1 HL22 SING N N 33 R5B CL0 CAG SING N N 34 R5B CL0 HL11 SING N N 35 R5B CL0 HL12 SING N N 36 R5B CAK CAJ SING Y N 37 R5B CAK CAB SING Y N 38 R5B CAK CA0 DOUB N N 39 R5B CAJ CAI DOUB Y N 40 R5B CAJ HAI SING N N 41 R5B CAB CAC DOUB Y N 42 R5B CAB NAA SING N N 43 R5B CAC CAH SING Y N 44 R5B CAC NAD SING N N 45 R5B CAH CAI SING Y N 46 R5B CAH CAG DOUB N N 47 R5B CAI HAJ SING N N 48 R5B CAG CAF SING N N 49 R5B CA0 CAM SING N N 50 R5B CA0 HAG SING N N 51 R5B CAF CAE DOUB N N 52 R5B CAF HAM SING N N 53 R5B CAE NAD SING N N 54 R5B CAE HAN SING N N 55 R5B NAD RU SING N N 56 R5B NAA CAN SING N N 57 R5B NAA RU SING N N 58 R5B CAN CAM DOUB N N 59 R5B CAN HAE SING N N 60 R5B CAM HAF SING N N 61 R5B RU NCL SING N N 62 R5B RU NCA SING N N 63 R5B RU NBL SING N N 64 R5B RU NBA SING N N 65 R5B NCL CCK SING N N 66 R5B NCL CCG SING N N 67 R5B CCK CCJ SING N N 68 R5B CCK HBB SING N N 69 R5B CCK HCK1 SING N N 70 R5B CCJ CCI SING N N 71 R5B CCJ HBC SING N N 72 R5B CCJ HCJ1 SING N N 73 R5B CCI CCH DOUB N N 74 R5B CCI HBD SING N N 75 R5B CCG CCH SING N N 76 R5B CCG CCF SING N N 77 R5B CCG HCG SING N N 78 R5B CCH HBE SING N N 79 R5B CCF CCE SING N N 80 R5B CCF NCA SING N N 81 R5B CCF HCF SING N N 82 R5B CCE CCD SING N N 83 R5B CCE HBH SING N N 84 R5B CCE HCE1 SING N N 85 R5B CCD CCC SING N N 86 R5B CCD HBI SING N N 87 R5B CCD HCD1 SING N N 88 R5B CCC CCB SING N N 89 R5B CCC HBJ SING N N 90 R5B CCC HCC1 SING N N 91 R5B CCB NCA SING N N 92 R5B CCB HBK SING N N 93 R5B CCB HCB1 SING N N 94 R5B NBL CBK SING N N 95 R5B NBL CBG SING N N 96 R5B CBK CBJ SING N N 97 R5B CBK HCB SING N N 98 R5B CBK HBK1 SING N N 99 R5B CBJ CBI SING N N 100 R5B CBJ HCC SING N N 101 R5B CBJ HBJ1 SING N N 102 R5B CBI CBH SING N N 103 R5B CBI HCD SING N N 104 R5B CBI HBI1 SING N N 105 R5B CBG CBH SING N N 106 R5B CBG CBF SING N N 107 R5B CBG HBG SING N N 108 R5B CBH HCE SING N N 109 R5B CBH HBH1 SING N N 110 R5B CBF CBE SING N N 111 R5B CBF NBA SING N N 112 R5B CBF HBF SING N N 113 R5B CBE CBD SING N N 114 R5B CBE HCH SING N N 115 R5B CBE HBE1 SING N N 116 R5B CBD CBC SING N N 117 R5B CBD HCI SING N N 118 R5B CBD HBD1 SING N N 119 R5B CBC CBB SING N N 120 R5B CBC HCJ SING N N 121 R5B CBC HBC1 SING N N 122 R5B CBB NBA SING N N 123 R5B CBB HCK SING N N 124 R5B CBB HBB1 SING N N 125 # # 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 R5B SMILES ACDLabs 10.04 "O(c1cccc(N(C)C)c1)CCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10" R5B SMILES_CANONICAL CACTVS 3.341 "CN(C)c1cccc(OCCCCCC2=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" R5B SMILES CACTVS 3.341 "CN(C)c1cccc(OCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1" R5B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2" R5B SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2" R5B InChI InChI 1.03 "InChI=1S/C25H27N3O.C10H18N2.C10H16N2.Ru/c1-28(2)21-10-6-11-22(18-21)29-17-5-3-4-8-19-14-16-27-25-23(19)13-12-20-9-7-15-26-24(20)25;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h6-7,9-16,18H,3-5,8,17H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6" R5B InChIKey InChI 1.03 OFQWDKBBGJMSTH-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id R5B _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'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[5-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)pentyl]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 R5B "Create component" 2006-02-21 EBI R5B "Modify descriptor" 2011-06-04 RCSB R5B "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R5B _pdbx_chem_comp_synonyms.name "BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##