data_R6A # _chem_comp.id R6A _chem_comp.name "RUTHENIUM WIRE, 6 CARBON LINKER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H63 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-{[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEX YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-22 _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 831.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R6A _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 R6A CM2 CM2 C 0 1 N N N 4.352 -0.766 25.819 14.821 -0.952 1.059 CM2 R6A 1 R6A NNG NNG N 0 1 N N N 3.768 -0.311 24.562 13.855 -0.212 0.243 NNG R6A 2 R6A CM1 CM1 C 0 1 N N N 2.576 -0.993 24.059 14.325 0.742 -0.764 CM1 R6A 3 R6A CNE CNE C 0 1 Y N N 4.335 0.772 23.852 12.485 -0.417 0.425 CNE R6A 4 R6A CNF CNF C 0 1 Y N N 5.398 1.506 24.398 11.569 0.288 -0.343 CNF R6A 5 R6A CNA CNA C 0 1 Y N N 5.967 2.578 23.703 10.211 0.077 -0.164 CNA R6A 6 R6A CNB CNB C 0 1 Y N N 5.467 2.936 22.452 9.770 -0.828 0.791 CNB R6A 7 R6A CNC CNC C 0 1 Y N N 4.418 2.213 21.896 10.684 -1.525 1.560 CNC R6A 8 R6A CND CND C 0 1 Y N N 3.847 1.140 22.590 12.038 -1.322 1.380 CND R6A 9 R6A OL5 OL5 O 0 1 N N N 6.982 3.310 24.276 9.311 0.761 -0.919 OL5 R6A 10 R6A CL4 CL4 C 0 1 N N N 6.717 3.841 25.590 8.013 0.335 -0.500 CL4 R6A 11 R6A CL3 CL3 C 0 1 N N N 7.434 5.134 25.972 6.947 1.071 -1.315 CL3 R6A 12 R6A CL2 CL2 C 0 1 N N N 7.828 6.018 24.799 5.557 0.615 -0.867 CL2 R6A 13 R6A CL1 CL1 C 0 1 N N N 8.965 6.935 25.231 4.492 1.351 -1.682 CL1 R6A 14 R6A CAK CAK C 0 1 Y N N 8.918 11.900 25.414 -0.049 1.897 -0.659 CAK R6A 15 R6A CAJ CAJ C 0 1 Y N N 8.874 12.000 26.817 0.466 3.116 -0.046 CAJ R6A 16 R6A CAB CAB C 0 1 Y N N 8.613 13.096 24.629 -1.373 1.393 -0.265 CAB R6A 17 R6A CAC CAC C 0 1 Y N N 8.271 14.333 25.296 -2.111 2.061 0.608 CAC R6A 18 R6A CAH CAH C 0 1 Y N N 8.237 14.382 26.758 -1.623 3.317 1.190 CAH R6A 19 R6A CA0 CA0 C 0 1 N N N 9.247 10.703 24.584 0.668 1.183 -1.608 CA0 R6A 20 R6A CAI CAI C 0 1 Y N N 8.543 13.210 27.470 -0.292 3.802 0.844 CAI R6A 21 R6A CAG CAG C 0 1 N N N 7.903 15.619 27.304 -2.452 4.010 2.062 CAG R6A 22 R6A CAF CAF C 0 1 N N N 7.627 16.700 26.444 -3.737 3.504 2.340 CAF R6A 23 R6A CAE CAE C 0 1 N N N 7.675 16.589 25.039 -4.175 2.351 1.796 CAE R6A 24 R6A NAD NAD N 0 1 N N N 7.997 15.417 24.465 -3.374 1.581 0.968 NAD R6A 25 R6A NAA NAA N 0 1 N N N 8.620 13.150 23.239 -1.858 0.202 -0.816 NAA R6A 26 R6A CAN CAN C 0 1 N N N 8.918 12.053 22.541 -1.110 -0.431 -1.798 CAN R6A 27 R6A CAM CAM C 0 1 N N N 9.231 10.844 23.183 0.100 0.024 -2.176 CAM R6A 28 R6A RU RU RU 0 0 N N N 8.124 14.994 22.443 -3.632 -0.230 0.075 RU R6A 29 R6A NCL NCL N 0 1 N N N 7.532 16.834 21.722 -3.680 -2.253 -0.542 NCL R6A 30 R6A CCK CCK C 0 1 N N N 8.361 17.776 21.248 -3.850 -2.394 -1.971 CCK R6A 31 R6A CCJ CCJ C 0 1 N N N 7.839 18.985 20.784 -3.885 -3.896 -2.317 CCJ R6A 32 R6A CCI CCI C 0 1 N N N 6.461 19.214 20.812 -2.598 -4.588 -1.860 CCI R6A 33 R6A CCG CCG C 0 1 N N R 6.146 17.035 21.760 -2.332 -2.794 -0.223 CCG R6A 34 R6A CCH CCH C 0 1 N N N 5.599 18.233 21.304 -2.386 -4.310 -0.357 CCH R6A 35 R6A CCF CCF C 0 1 N N R 5.384 15.867 22.320 -1.808 -2.237 1.060 CCF R6A 36 R6A CCE CCE C 0 1 N N N 3.912 15.835 22.450 -1.364 -3.217 2.138 CCE R6A 37 R6A CCD CCD C 0 1 N N N 3.350 14.733 22.932 -0.484 -2.393 3.102 CCD R6A 38 R6A CCC CCC C 0 1 N N N 4.234 13.643 23.315 -1.282 -1.193 3.620 CCC R6A 39 R6A CCB CCB C 0 1 N N N 5.553 13.790 23.163 -1.899 -0.388 2.466 CCB R6A 40 R6A NCA NCA N 0 1 N N N 6.073 14.855 22.683 -2.755 -1.283 1.694 NCA R6A 41 R6A NBL NBL N 0 1 N N N 8.246 14.618 20.418 -5.566 -0.536 0.892 NBL R6A 42 R6A CBK CBK C 0 1 N N N 7.193 14.345 19.630 -5.530 -0.394 2.328 CBK R6A 43 R6A CL0 CL0 C 0 1 N N N 8.989 8.219 24.416 3.102 0.896 -1.234 CL0 R6A 44 R6A CBJ CBJ C 0 1 N N N 7.392 14.106 18.267 -6.945 -0.527 2.904 CBJ R6A 45 R6A CBI CBI C 0 1 N N N 8.678 14.151 17.721 -7.892 0.483 2.257 CBI R6A 46 R6A CL5 CL5 C 0 1 N N N 9.591 9.371 25.214 2.037 1.631 -2.050 CL5 R6A 47 R6A CBG CBG C 0 1 N N R 9.543 14.671 19.895 -6.410 0.520 0.286 CBG R6A 48 R6A CBH CBH C 0 1 N N N 9.771 14.437 18.539 -7.850 0.330 0.728 CBH R6A 49 R6A CBF CBF C 0 1 N N S 10.581 14.990 20.924 -6.183 0.344 -1.212 CBF R6A 50 R6A CBE CBE C 0 1 N N N 12.027 15.102 20.620 -7.001 1.244 -2.088 CBE R6A 51 R6A CBD CBD C 0 1 N N N 12.850 15.389 21.618 -6.639 1.232 -3.361 CBD R6A 52 R6A CBC CBC C 0 1 N N N 12.258 15.573 22.938 -5.479 0.373 -3.786 CBC R6A 53 R6A CBB CBB C 0 1 N N N 10.934 15.447 23.090 -4.331 0.386 -2.772 CBB R6A 54 R6A NBA NBA N 0 1 N N N 10.158 15.168 22.116 -4.767 0.671 -1.452 NBA R6A 55 R6A HM23 3HM2 H 0 0 N N N 3.910 -1.734 26.099 15.739 -1.100 0.490 HM23 R6A 56 R6A HM22 2HM2 H 0 0 N N N 4.146 -0.027 26.607 14.401 -1.920 1.330 HM22 R6A 57 R6A HM21 1HM2 H 0 0 N N N 5.439 -0.881 25.698 15.042 -0.385 1.963 HM21 R6A 58 R6A HM13 3HM1 H 0 0 N N N 2.865 -1.959 23.618 13.939 1.735 -0.532 HM13 R6A 59 R6A HM12 2HM1 H 0 0 N N N 2.093 -0.369 23.292 13.971 0.436 -1.749 HM12 R6A 60 R6A HM11 1HM1 H 0 0 N N N 1.874 -1.164 24.888 15.415 0.766 -0.761 HM11 R6A 61 R6A HNF HNF H 0 1 N N N 5.783 1.239 25.371 11.914 0.992 -1.086 HNF R6A 62 R6A HNB HNB H 0 1 N N N 5.893 3.772 21.917 8.712 -0.990 0.934 HNB R6A 63 R6A HNC HNC H 0 1 N N N 4.040 2.481 20.920 10.338 -2.229 2.302 HNC R6A 64 R6A HND HND H 0 1 N N N 3.026 0.592 22.151 12.750 -1.867 1.982 HND R6A 65 R6A HL61 1HL6 H 0 0 N N N 7.094 3.082 26.291 7.914 -0.739 -0.658 HL61 R6A 66 R6A HL62 2HL6 H 0 0 N N N 5.637 4.043 25.644 7.880 0.560 0.558 HL62 R6A 67 R6A HL51 1HL5 H 0 0 N N N 8.370 4.837 26.467 7.046 2.145 -1.157 HL51 R6A 68 R6A HL52 2HL5 H 0 0 N N N 6.757 5.714 26.616 7.080 0.846 -2.374 HL52 R6A 69 R6A HL41 1HL4 H 0 0 N N N 6.965 6.621 24.481 5.458 -0.459 -1.025 HL41 R6A 70 R6A HL42 2HL4 H 0 0 N N N 8.158 5.391 23.958 5.425 0.841 0.191 HL42 R6A 71 R6A HL31 1HL3 H 0 0 N N N 9.916 6.406 25.070 4.591 2.425 -1.524 HL31 R6A 72 R6A HL32 2HL3 H 0 0 N N N 8.829 7.192 26.292 4.624 1.126 -2.741 HL32 R6A 73 R6A HAJ HAJ H 0 1 N N N 9.100 11.128 27.412 1.448 3.489 -0.291 HAJ R6A 74 R6A HAI HAI H 0 1 N N N 8.525 13.234 28.550 0.088 4.706 1.294 HAI R6A 75 R6A HAG HAG H 0 1 N N N 7.856 15.748 28.375 -2.116 4.927 2.522 HAG R6A 76 R6A HAF HAF H 0 1 N N N 7.368 17.654 26.879 -4.392 4.052 3.007 HAF R6A 77 R6A HAE HAE H 0 1 N N N 7.453 17.448 24.423 -5.195 2.057 2.003 HAE R6A 78 R6A HAN HAN H 0 1 N N N 8.919 12.095 21.462 -1.495 -1.308 -2.300 HAN R6A 79 R6A HAM HAM H 0 1 N N N 9.470 9.984 22.575 0.650 -0.516 -2.937 HAM R6A 80 R6A HCK HCK H 0 1 N N N 9.130 17.996 22.025 -3.014 -1.953 -2.510 HCK R6A 81 R6A HCK1 1HCK H 0 0 N N N 8.985 17.326 20.441 -4.788 -1.943 -2.293 HCK1 R6A 82 R6A HCJ HCJ H 0 1 N N N 8.344 19.817 21.328 -3.987 -4.006 -3.397 HCJ R6A 83 R6A HCJ1 1HCJ H 0 0 N N N 8.200 19.146 19.742 -4.739 -4.355 -1.822 HCJ1 R6A 84 R6A HCI HCI H 0 1 N N N 6.063 20.151 20.452 -1.753 -4.198 -2.425 HCI R6A 85 R6A HCG HCG H 0 1 N N N 5.237 17.654 21.575 -1.637 -2.449 -1.010 HCG R6A 86 R6A HCH HCH H 0 1 N N N 4.532 18.398 21.331 -1.448 -4.740 -0.028 HCH R6A 87 R6A HCF HCF H 0 1 N N N 4.483 16.524 22.327 -0.902 -1.655 0.784 HCF R6A 88 R6A HCE HCE H 0 1 N N N 3.581 16.709 23.058 -0.781 -4.014 1.693 HCE R6A 89 R6A HCE1 1HCE H 0 0 N N N 3.454 16.076 21.463 -2.231 -3.602 2.661 HCE1 R6A 90 R6A HCD HCD H 0 1 N N N 2.593 14.356 22.205 0.401 -2.041 2.574 HCD R6A 91 R6A HCD1 1HCD H 0 0 N N N 2.696 14.999 23.795 -0.186 -3.019 3.943 HCD1 R6A 92 R6A HCC HCC H 0 1 N N N 4.024 13.368 24.375 -0.618 -0.544 4.195 HCC R6A 93 R6A HCC1 1HCC H 0 0 N N N 3.913 12.718 22.782 -2.079 -1.551 4.274 HCC1 R6A 94 R6A HCB HCB H 0 1 N N N 6.030 13.598 24.152 -1.107 0.008 1.834 HCB R6A 95 R6A HCB1 1HCB H 0 0 N N N 5.920 12.931 22.554 -2.493 0.430 2.873 HCB1 R6A 96 R6A HBK HBK H 0 1 N N N 6.445 15.165 19.741 -5.087 0.540 2.649 HBK R6A 97 R6A HBK1 1HBK H 0 0 N N N 6.640 13.480 20.065 -4.919 -1.208 2.754 HBK1 R6A 98 R6A HL21 1HL2 H 0 0 N N N 7.954 8.482 24.151 3.003 -0.178 -1.392 HL21 R6A 99 R6A HL22 2HL2 H 0 0 N N N 9.596 8.056 23.513 2.969 1.121 -0.176 HL22 R6A 100 R6A HBJ HBJ H 0 1 N N N 6.742 14.805 17.691 -6.911 -0.349 3.981 HBJ R6A 101 R6A HBJ1 1HBJ H 0 0 N N N 6.939 13.119 18.015 -7.315 -1.537 2.723 HBJ1 R6A 102 R6A HBI HBI H 0 1 N N N 8.873 13.187 17.196 -7.581 1.494 2.524 HBI R6A 103 R6A HBI1 1HBI H 0 0 N N N 8.676 14.872 16.870 -8.908 0.313 2.611 HBI1 R6A 104 R6A HL11 1HL1 H 0 0 N N N 9.178 9.347 26.233 2.135 2.705 -1.892 HL11 R6A 105 R6A HL12 2HL1 H 0 0 N N N 10.685 9.258 25.236 2.169 1.406 -3.108 HL12 R6A 106 R6A HBG HBG H 0 1 N N N 10.226 14.596 19.017 -6.063 1.513 0.568 HBG R6A 107 R6A HBH HBH H 0 1 N N N 10.328 15.303 18.110 -8.483 1.087 0.269 HBH R6A 108 R6A HBH1 1HBH H 0 0 N N N 10.526 13.623 18.434 -8.197 -0.664 0.450 HBH1 R6A 109 R6A HBF HBF H 0 1 N N N 11.444 14.960 20.218 -6.381 -0.700 -1.467 HBF R6A 110 R6A HBE HBE H 0 1 N N N 12.172 15.844 19.801 -7.804 1.840 -1.715 HBE R6A 111 R6A HBE1 1HBE H 0 0 N N N 12.370 14.166 20.121 ? ? ? HBE1 R6A 112 R6A HBD HBD H 0 1 N N N 13.649 14.613 21.675 -7.163 1.828 -4.090 HBD R6A 113 R6A HBD1 1HBD H 0 0 N N N 13.454 16.289 21.354 ? ? ? HBD1 R6A 114 R6A HBC HBC H 0 1 N N N 12.568 16.569 23.331 -5.105 0.738 -4.745 HBC R6A 115 R6A HBC1 1HBC H 0 0 N N N 12.765 14.886 23.655 -5.829 -0.653 -3.910 HBC1 R6A 116 R6A HBB HBB H 0 1 N N N 10.558 16.384 23.564 -3.636 1.189 -3.098 HBB R6A 117 R6A HBB1 1HBB H 0 0 N N N 10.757 14.691 23.890 -3.771 -0.535 -2.856 HBB1 R6A 118 # # 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 R6A CM2 NNG SING N N 1 R6A CM2 HM23 SING N N 2 R6A CM2 HM22 SING N N 3 R6A CM2 HM21 SING N N 4 R6A NNG CM1 SING N N 5 R6A NNG CNE SING N N 6 R6A CM1 HM13 SING N N 7 R6A CM1 HM12 SING N N 8 R6A CM1 HM11 SING N N 9 R6A CNE CNF SING Y N 10 R6A CNE CND DOUB Y N 11 R6A CNF CNA DOUB Y N 12 R6A CNF HNF SING N N 13 R6A CNA CNB SING Y N 14 R6A CNA OL5 SING N N 15 R6A CNB CNC DOUB Y N 16 R6A CNB HNB SING N N 17 R6A CNC CND SING Y N 18 R6A CNC HNC SING N N 19 R6A CND HND SING N N 20 R6A OL5 CL4 SING N N 21 R6A CL4 CL3 SING N N 22 R6A CL4 HL61 SING N N 23 R6A CL4 HL62 SING N N 24 R6A CL3 CL2 SING N N 25 R6A CL3 HL51 SING N N 26 R6A CL3 HL52 SING N N 27 R6A CL2 CL1 SING N N 28 R6A CL2 HL41 SING N N 29 R6A CL2 HL42 SING N N 30 R6A CL1 CL0 SING N N 31 R6A CL1 HL31 SING N N 32 R6A CL1 HL32 SING N N 33 R6A CAK CAJ SING Y N 34 R6A CAK CAB SING Y N 35 R6A CAK CA0 DOUB N N 36 R6A CAJ CAI DOUB Y N 37 R6A CAJ HAJ SING N N 38 R6A CAB CAC DOUB Y N 39 R6A CAB NAA SING N N 40 R6A CAC CAH SING Y N 41 R6A CAC NAD SING N N 42 R6A CAH CAI SING Y N 43 R6A CAH CAG DOUB N N 44 R6A CA0 CAM SING N N 45 R6A CA0 CL5 SING N N 46 R6A CAI HAI SING N N 47 R6A CAG CAF SING N N 48 R6A CAG HAG SING N N 49 R6A CAF CAE DOUB N N 50 R6A CAF HAF SING N N 51 R6A CAE NAD SING N N 52 R6A CAE HAE SING N N 53 R6A NAD RU SING N N 54 R6A NAA CAN SING N N 55 R6A NAA RU SING N N 56 R6A CAN CAM DOUB N N 57 R6A CAN HAN SING N N 58 R6A CAM HAM SING N N 59 R6A RU NCL SING N N 60 R6A RU NCA SING N N 61 R6A RU NBL SING N N 62 R6A RU NBA SING N N 63 R6A NCL CCK SING N N 64 R6A NCL CCG SING N N 65 R6A CCK CCJ SING N N 66 R6A CCK HCK SING N N 67 R6A CCK HCK1 SING N N 68 R6A CCJ CCI SING N N 69 R6A CCJ HCJ SING N N 70 R6A CCJ HCJ1 SING N N 71 R6A CCI CCH DOUB N N 72 R6A CCI HCI SING N N 73 R6A CCG CCH SING N N 74 R6A CCG CCF SING N N 75 R6A CCG HCG SING N N 76 R6A CCH HCH SING N N 77 R6A CCF CCE SING N N 78 R6A CCF NCA SING N N 79 R6A CCF HCF SING N N 80 R6A CCE CCD SING N N 81 R6A CCE HCE SING N N 82 R6A CCE HCE1 SING N N 83 R6A CCD CCC SING N N 84 R6A CCD HCD SING N N 85 R6A CCD HCD1 SING N N 86 R6A CCC CCB SING N N 87 R6A CCC HCC SING N N 88 R6A CCC HCC1 SING N N 89 R6A CCB NCA SING N N 90 R6A CCB HCB SING N N 91 R6A CCB HCB1 SING N N 92 R6A NBL CBK SING N N 93 R6A NBL CBG SING N N 94 R6A CBK CBJ SING N N 95 R6A CBK HBK SING N N 96 R6A CBK HBK1 SING N N 97 R6A CL0 CL5 SING N N 98 R6A CL0 HL21 SING N N 99 R6A CL0 HL22 SING N N 100 R6A CBJ CBI SING N N 101 R6A CBJ HBJ SING N N 102 R6A CBJ HBJ1 SING N N 103 R6A CBI CBH SING N N 104 R6A CBI HBI SING N N 105 R6A CBI HBI1 SING N N 106 R6A CL5 HL11 SING N N 107 R6A CL5 HL12 SING N N 108 R6A CBG CBH SING N N 109 R6A CBG CBF SING N N 110 R6A CBG HBG SING N N 111 R6A CBH HBH SING N N 112 R6A CBH HBH1 SING N N 113 R6A CBF CBE SING N N 114 R6A CBF NBA SING N N 115 R6A CBF HBF SING N N 116 R6A CBE CBD SING N N 117 R6A CBE HBE SING N N 118 R6A CBE HBE1 SING N N 119 R6A CBD CBC SING N N 120 R6A CBD HBD SING N N 121 R6A CBD HBD1 SING N N 122 R6A CBC CBB SING N N 123 R6A CBC HBC SING N N 124 R6A CBC HBC1 SING N N 125 R6A CBB NBA SING N N 126 R6A CBB HBB SING N N 127 R6A CBB HBB1 SING N N 128 # # 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 R6A SMILES ACDLabs 10.04 "O(c1cccc(N(C)C)c1)CCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10" R6A SMILES_CANONICAL CACTVS 3.341 "CN(C)c1cccc(OCCCCCCC2=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" R6A SMILES CACTVS 3.341 "CN(C)c1cccc(OCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1" R6A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)OCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2" R6A SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)OCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2" R6A InChI InChI 1.03 "InChI=1S/C26H29N3O.C10H18N2.C10H16N2.Ru/c1-29(2)22-11-7-12-23(19-22)30-18-6-4-3-5-9-20-15-17-28-26-24(20)14-13-21-10-8-16-27-25(21)26;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-8,10-17,19H,3-6,9,18H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t;;9?,10-;/m..1./s1" R6A InChIKey InChI 1.03 RKXMPCOTPJFIKP-AYJQSNJMSA-N # _pdbx_chem_comp_identifier.comp_id R6A _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-{[6-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)hexyl]oxy}-N,N-dimethylanilinato(2-)][(6R)-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 R6A "Create component" 2006-02-22 EBI R6A "Modify descriptor" 2011-06-04 RCSB R6A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R6A _pdbx_chem_comp_synonyms.name "BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEXYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##