data_11R # _chem_comp.id 11R _chem_comp.name "RUTHENIUM WIRE, 11 CARBON LINKER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C51 H75 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-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)UNDECYL]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 2021-05-21 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 903.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11R _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 N _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 11R CM2 CM2 C 0 1 N N N 4.330 -0.826 25.934 18.619 2.529 -0.101 CM2 11R 1 11R NNG NNG N 0 1 N N N 3.713 -0.404 24.681 18.760 1.071 -0.107 NNG 11R 2 11R CM1 CM1 C 0 1 N N N 2.518 -1.102 24.209 20.093 0.464 -0.112 CM1 11R 3 11R CNE CNE C 0 1 Y N N 4.276 0.645 23.933 17.623 0.259 -0.109 CNE 11R 4 11R CNF CNF C 0 1 Y N N 5.405 1.322 24.408 16.360 0.833 -0.105 CNF 11R 5 11R CNA CNA C 0 1 Y N N 5.969 2.366 23.681 15.234 0.024 -0.107 CNA 11R 6 11R CNB CNB C 0 1 Y N N 5.418 2.737 22.464 15.373 -1.356 -0.113 CNB 11R 7 11R CNC CNC C 0 1 Y N N 4.308 2.066 21.974 16.632 -1.926 -0.118 CNC 11R 8 11R CND CND C 0 1 Y N N 3.728 1.023 22.698 17.756 -1.124 -0.122 CND 11R 9 11R OL5 OL5 O 0 1 N N N 7.069 3.030 24.174 13.995 0.583 -0.102 OL5 11R 10 11R CX6 CX6 C 0 1 N N N 6.980 3.705 25.431 12.880 -0.311 -0.104 CX6 11R 11 11R CX5 CX5 C 0 1 N N N 6.790 5.199 25.206 11.580 0.496 -0.098 CX5 11R 12 11R CX4 CX4 C 0 1 N N N 6.707 5.945 26.532 10.386 -0.461 -0.101 CX4 11R 13 11R CX3 CX3 C 0 1 N N N 6.763 7.455 26.322 9.086 0.345 -0.095 CX3 11R 14 11R CX2 CX2 C 0 1 N N N 5.373 8.073 26.188 7.892 -0.612 -0.097 CX2 11R 15 11R CL6 CL6 C 0 1 N N N 5.335 9.454 26.845 6.592 0.195 -0.091 CL6 11R 16 11R CL5 CL5 C 0 1 N N N 4.731 10.488 25.901 5.398 -0.762 -0.094 CL5 11R 17 11R CL4 CL4 C 0 1 N N N 5.747 10.935 24.855 4.098 0.044 -0.088 CL4 11R 18 11R CL3 CL3 C 0 1 N N N 5.249 12.170 24.115 2.904 -0.913 -0.090 CL3 11R 19 11R CL2 CL2 C 0 1 N N N 6.273 12.651 23.088 1.604 -0.106 -0.084 CL2 11R 20 11R CL1 CL1 C 0 1 N N N 7.280 13.642 23.672 0.410 -1.063 -0.087 CL1 11R 21 11R CAL CAL C 0 1 N N N 7.414 14.860 22.782 -0.870 -0.269 -0.081 CAL 11R 22 11R CAK CAK C 0 1 N N S 6.299 15.835 22.651 -1.458 0.224 1.208 CAK 11R 23 11R CAJ CAJ C 0 1 N N N 5.047 15.776 23.282 -0.800 -0.365 2.415 CAJ 11R 24 11R CAB CAB C 0 1 N N N 6.577 16.961 21.759 -2.967 0.019 1.031 CAB 11R 25 11R CAC CAC C 0 1 N N N 5.559 17.976 21.551 -3.677 -0.511 1.979 CAC 11R 26 11R CAH CAH C 0 1 N N N 4.270 17.867 22.235 -3.020 -1.019 3.205 CAH 11R 27 11R CAI CAI C 0 1 N N N 4.062 16.766 23.078 -1.558 -0.950 3.347 CAI 11R 28 11R CAG CAG C 0 1 N N N 3.361 18.888 21.975 -3.800 -1.528 4.201 CAG 11R 29 11R CAF CAF C 0 1 N N N 3.723 19.929 21.099 -5.202 -1.484 4.060 CAF 11R 30 11R CAE CAE C 0 1 N N N 4.982 19.984 20.468 -5.791 -0.966 2.965 CAE 11R 31 11R NAD NAD N 0 1 N N N 5.888 19.020 20.695 -5.068 -0.558 1.868 NAD 11R 32 11R NAA NAA N 0 1 N N N 7.778 17.131 21.075 -3.599 0.347 -0.193 NAA 11R 33 11R CAN CAN C 0 1 N N N 8.762 16.226 21.223 -2.761 0.784 -1.309 CAN 11R 34 11R CAM CAM C 0 1 N N N 8.597 15.102 22.060 -1.462 -0.004 -1.229 CAM 11R 35 11R RU RU RU 0 0 N N N 7.803 18.851 19.900 -5.592 0.069 -0.000 RU 11R 36 11R NCL NCL N 0 1 N N N 7.820 20.581 18.775 -7.610 -0.512 0.141 NCL 11R 37 11R CCK CCK C 0 1 N N N 8.442 21.711 19.141 -8.222 -0.620 1.442 CCK 11R 38 11R CCJ CCJ C 0 1 N N N 8.392 22.829 18.306 -9.705 -0.987 1.268 CCJ 11R 39 11R CCI CCI C 0 1 N N N 7.698 22.776 17.096 -10.087 -1.355 -0.135 CCI 11R 40 11R CCG CCG C 0 1 N N S 7.116 20.502 17.565 -7.792 -1.827 -0.522 CCG 11R 41 11R CCH CCH C 0 1 N N N 7.051 21.603 16.714 -9.208 -1.770 -1.032 CCH 11R 42 11R CCF CCF C 0 1 N N S 6.485 19.165 17.324 -6.713 -2.101 -1.542 CCF 11R 43 11R CCE CCE C 0 1 N N N 5.697 18.852 16.112 -6.758 -3.553 -2.022 CCE 11R 44 11R CCD CCD C 0 1 N N N 5.198 17.627 16.018 -5.541 -3.831 -2.910 CCD 11R 45 11R CCC CCC C 0 1 N N N 5.469 16.707 17.119 -4.257 -3.553 -2.123 CCC 11R 46 11R CCB CCB C 0 1 N N N 6.192 17.119 18.168 -4.271 -2.088 -1.654 CCB 11R 47 11R NCA NCA N 0 1 N N N 6.666 18.301 18.243 -5.436 -1.881 -0.813 NCA 11R 48 11R NBL NBL N 0 1 N N N 9.711 18.677 19.144 -6.091 1.025 -1.810 NBL 11R 49 11R CBK CBK C 0 1 N N N 9.985 18.257 17.901 -5.147 0.965 -2.906 CBK 11R 50 11R CBJ CBJ C 0 1 N N N 11.313 18.172 17.481 -5.877 1.482 -4.165 CBJ 11R 51 11R CBI CBI C 0 1 N N N 12.349 18.523 18.349 -6.402 2.901 -3.943 CBI 11R 52 11R CBG CBG C 0 1 N N S 10.726 19.035 20.036 -6.370 2.449 -1.530 CBG 11R 53 11R CBH CBH C 0 1 N N N 12.061 18.960 19.641 -7.254 2.963 -2.661 CBH 11R 54 11R CBF CBF C 0 1 N N S 10.218 19.479 21.376 -6.909 2.639 -0.130 CBF 11R 55 11R CBE CBE C 0 1 N N N 11.123 19.902 22.467 -7.040 4.119 0.225 CBE 11R 56 11R CBD CBD C 0 1 N N N 10.559 20.274 23.607 -7.422 4.250 1.703 CBD 11R 57 11R CBC CBC C 0 1 N N N 9.100 20.231 23.677 -6.368 3.554 2.571 CBC 11R 58 11R CBB CBB C 0 1 N N N 8.391 19.827 22.614 -6.273 2.077 2.150 CBB 11R 59 11R NBA NBA N 0 1 N N N 8.947 19.470 21.522 -5.878 2.029 0.751 NBA 11R 60 11R HM23 HM23 H 0 0 N N N 5.211 -0.200 26.138 19.607 2.990 -0.100 HM23 11R 61 11R HM22 HM22 H 0 0 N N N 3.605 -0.718 26.754 18.071 2.845 -0.988 HM22 11R 62 11R HM21 HM21 H 0 0 N N N 4.639 -1.879 25.854 18.074 2.837 0.792 HM21 11R 63 11R HM13 HM13 H 0 0 N N N 2.186 -0.660 23.258 20.426 0.309 0.914 HM13 11R 64 11R HM12 HM12 H 0 0 N N N 2.751 -2.166 24.057 20.055 -0.494 -0.630 HM12 11R 65 11R HM11 HM11 H 0 0 N N N 1.717 -1.005 24.957 20.792 1.126 -0.624 HM11 11R 66 11R HNF HNF H 0 1 N N N 5.844 1.031 25.351 16.253 1.908 -0.100 HNF 11R 67 11R HNB HNB H 0 1 N N N 5.853 3.548 21.898 14.495 -1.987 -0.115 HNB 11R 68 11R HNC HNC H 0 1 N N N 3.888 2.353 21.022 16.737 -3.001 -0.122 HNC 11R 69 11R HND HND H 0 1 N N N 2.861 0.509 22.309 18.739 -1.572 -0.130 HND 11R 70 11R HX61 HX61 H 0 0 N N N 6.124 3.310 25.997 12.917 -0.934 -0.998 HX61 11R 71 11R HX62 HX62 H 0 0 N N N 7.906 3.537 26.001 12.920 -0.943 0.782 HX62 11R 72 11R HX51 HX51 H 0 0 N N N 7.642 5.587 24.628 11.544 1.120 0.795 HX51 11R 73 11R HX52 HX52 H 0 0 N N N 5.860 5.362 24.643 11.541 1.128 -0.985 HX52 11R 74 11R HX41 HX41 H 0 0 N N N 5.761 5.687 27.030 10.423 -1.085 -0.994 HX41 11R 75 11R HX42 HX42 H 0 0 N N N 7.551 5.640 27.168 10.426 -1.094 0.786 HX42 11R 76 11R HX31 HX31 H 0 0 N N N 7.272 7.913 27.182 9.050 0.969 0.798 HX31 11R 77 11R HX32 HX32 H 0 0 N N N 7.333 7.664 25.405 9.047 0.978 -0.982 HX32 11R 78 11R HX21 HX21 H 0 0 N N N 5.122 8.172 25.122 7.929 -1.235 -0.990 HX21 11R 79 11R HX22 HX22 H 0 0 N N N 4.637 7.419 26.678 7.932 -1.244 0.789 HX22 11R 80 11R HL61 HL61 H 0 0 N N N 4.726 9.401 27.759 6.556 0.819 0.802 HL61 11R 81 11R HL62 HL62 H 0 0 N N N 6.360 9.758 27.104 6.553 0.827 -0.978 HL62 11R 82 11R HL51 HL51 H 0 0 N N N 3.862 10.046 25.392 5.435 -1.386 -0.987 HL51 11R 83 11R HL52 HL52 H 0 0 N N N 4.408 11.362 26.485 5.438 -1.395 0.793 HL52 11R 84 11R HL41 HL41 H 0 0 N N N 6.698 11.172 25.354 4.062 0.668 0.805 HL41 11R 85 11R HL42 HL42 H 0 0 N N N 5.904 10.120 24.133 4.059 0.677 -0.975 HL42 11R 86 11R HL31 HL31 H 0 0 N N N 4.310 11.923 23.597 2.941 -1.536 -0.983 HL31 11R 87 11R HL32 HL32 H 0 0 N N N 5.066 12.974 24.843 2.944 -1.545 0.797 HL32 11R 88 11R HL21 HL21 H 0 0 N N N 6.822 11.778 22.704 1.568 0.518 0.809 HL21 11R 89 11R HL22 HL22 H 0 0 N N N 5.738 13.141 22.261 1.565 0.526 -0.971 HL22 11R 90 11R HL11 HL11 H 0 0 N N N 6.938 13.959 24.668 0.447 -1.687 -0.980 HL11 11R 91 11R HL12 HL12 H 0 0 N N N 8.260 13.150 23.760 0.450 -1.696 0.800 HL12 11R 92 11R HAK HAK H 0 1 N N N 6.700 16.408 23.500 -1.284 1.303 1.243 HAK 11R 93 11R HAJ HAJ H 0 1 N N N 4.831 14.949 23.943 0.268 -0.308 2.554 HAJ 11R 94 11R HAI HAI H 0 1 N N N 3.115 16.672 23.589 -1.088 -1.382 4.220 HAI 11R 95 11R HAG HAG H 0 1 N N N 2.387 18.882 22.441 -3.352 -1.958 5.084 HAG 11R 96 11R HAF HAF H 0 1 N N N 3.009 20.715 20.903 -5.828 -1.874 4.853 HAF 11R 97 11R HAE HAE H 0 1 N N N 5.218 20.801 19.802 -6.852 -0.785 3.032 HAE 11R 98 11R HAN HAN H 0 1 N N N 8.983 15.837 20.218 -3.223 0.525 -2.258 HAN 11R 99 11R HAN1 HAN1 H 0 0 N N N 9.636 16.774 21.605 -2.554 1.844 -1.245 HAN1 11R 100 11R HAM HAM H 0 1 N N N 9.412 14.399 22.150 -1.000 -0.358 -2.142 HAM 11R 101 11R HCK HCK H 0 1 N N N 8.011 22.014 20.107 -7.776 -1.487 1.953 HCK 11R 102 11R HCK1 HCK1 H 0 0 N N N 9.505 21.461 19.276 -8.135 0.269 2.033 HCK1 11R 103 11R HCJ HCJ H 0 1 N N N 7.940 23.642 18.894 -9.926 -1.836 1.925 HCJ 11R 104 11R HCJ1 HCJ1 H 0 0 N N N 9.433 23.087 18.062 -10.305 -0.131 1.582 HCJ1 11R 105 11R HCI HCI H 0 1 N N N 7.663 23.645 16.456 -11.128 -1.266 -0.427 HCI 11R 106 11R HCG HCG H 0 1 N N N 6.202 20.842 18.074 -7.747 -2.611 0.250 HCG 11R 107 11R HCH HCH H 0 1 N N N 6.512 21.548 15.780 -9.481 -2.047 -2.025 HCH 11R 108 11R HCF HCF H 0 1 N N N 7.400 18.822 16.819 -6.802 -1.425 -2.387 HCF 11R 109 11R HCE HCE H 0 1 N N N 4.854 19.558 16.073 -6.741 -4.218 -1.159 HCE 11R 110 11R HCE1 HCE1 H 0 0 N N N 6.350 19.012 15.241 -7.674 -3.717 -2.588 HCE1 11R 111 11R HCD HCD H 0 1 N N N 4.106 17.721 15.927 -5.552 -4.872 -3.232 HCD 11R 112 11R HCD1 HCD1 H 0 0 N N N 5.604 17.174 15.102 -5.574 -3.185 -3.788 HCD1 11R 113 11R HCC HCC H 0 1 N N N 4.494 16.384 17.512 -4.204 -4.214 -1.263 HCC 11R 114 11R HCC1 HCC1 H 0 0 N N N 5.996 15.842 16.689 -3.395 -3.713 -2.768 HCC1 11R 115 11R HCB HCB H 0 1 N N N 5.552 16.988 19.053 -3.359 -1.883 -1.095 HCB 11R 116 11R HCB1 HCB1 H 0 0 N N N 7.053 16.438 18.234 -4.303 -1.457 -2.538 HCB1 11R 117 11R HBK HBK H 0 1 N N N 9.553 17.250 17.801 -4.324 1.662 -2.709 HBK 11R 118 11R HBK1 HBK1 H 0 0 N N N 9.475 18.945 17.211 -4.787 -0.029 -3.092 HBK1 11R 119 11R HBJ HBJ H 0 1 N N N 11.486 17.126 17.189 -5.179 1.484 -5.004 HBJ 11R 120 11R HBJ1 HBJ1 H 0 0 N N N 11.407 18.820 16.597 -6.712 0.818 -4.385 HBJ1 11R 121 11R HBI HBI H 0 1 N N N 12.992 17.636 18.450 -5.558 3.588 -3.847 HBI 11R 122 11R HBI1 HBI1 H 0 0 N N N 12.913 19.331 17.859 -7.013 3.198 -4.795 HBI1 11R 123 11R HBG HBG H 0 1 N N N 10.774 17.997 20.398 -5.409 2.995 -1.594 HBG 11R 124 11R HBH HBH H 0 1 N N N 12.567 18.274 20.336 -7.551 3.987 -2.461 HBH 11R 125 11R HBH1 HBH1 H 0 0 N N N 12.488 19.969 19.745 -8.123 2.323 -2.763 HBH1 11R 126 11R HBF HBF H 0 1 N N N 10.169 20.517 21.014 -7.861 2.135 -0.022 HBF 11R 127 11R HBE HBE H 0 1 N N N 11.793 19.058 22.688 -6.093 4.625 0.043 HBE 11R 128 11R HBE1 HBE1 H 0 0 N N N 11.714 20.752 22.097 -7.814 4.573 -0.394 HBE1 11R 129 11R HBD HBD H 0 1 N N N 10.948 19.616 24.398 -7.478 5.305 1.975 HBD 11R 130 11R HBD1 HBD1 H 0 0 N N N 10.869 21.310 23.807 -8.393 3.782 1.867 HBD1 11R 131 11R HBC HBC H 0 1 N N N 8.841 19.556 24.507 -5.402 4.032 2.424 HBC 11R 132 11R HBC1 HBC1 H 0 0 N N N 8.763 21.251 23.915 -6.662 3.614 3.616 HBC1 11R 133 11R HBB HBB H 0 1 N N N 7.796 18.966 22.951 -5.535 1.573 2.771 HBB 11R 134 11R HBB1 HBB1 H 0 0 N N N 7.719 20.660 22.359 -7.250 1.621 2.287 HBB1 11R 135 # # 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 11R CM2 NNG SING N N 1 11R CM2 HM23 SING N N 2 11R CM2 HM22 SING N N 3 11R CM2 HM21 SING N N 4 11R NNG CM1 SING N N 5 11R NNG CNE SING N N 6 11R CM1 HM13 SING N N 7 11R CM1 HM12 SING N N 8 11R CM1 HM11 SING N N 9 11R CNE CNF DOUB Y N 10 11R CNE CND SING Y N 11 11R CNF CNA SING Y N 12 11R CNF HNF SING N N 13 11R CNA CNB DOUB Y N 14 11R CNA OL5 SING N N 15 11R CNB CNC SING Y N 16 11R CNB HNB SING N N 17 11R CNC CND DOUB Y N 18 11R CNC HNC SING N N 19 11R CND HND SING N N 20 11R OL5 CX6 SING N N 21 11R CX6 CX5 SING N N 22 11R CX6 HX61 SING N N 23 11R CX6 HX62 SING N N 24 11R CX5 CX4 SING N N 25 11R CX5 HX51 SING N N 26 11R CX5 HX52 SING N N 27 11R CX4 CX3 SING N N 28 11R CX4 HX41 SING N N 29 11R CX4 HX42 SING N N 30 11R CX3 CX2 SING N N 31 11R CX3 HX31 SING N N 32 11R CX3 HX32 SING N N 33 11R CX2 CL6 SING N N 34 11R CX2 HX21 SING N N 35 11R CX2 HX22 SING N N 36 11R CL6 CL5 SING N N 37 11R CL6 HL61 SING N N 38 11R CL6 HL62 SING N N 39 11R CL5 CL4 SING N N 40 11R CL5 HL51 SING N N 41 11R CL5 HL52 SING N N 42 11R CL4 CL3 SING N N 43 11R CL4 HL41 SING N N 44 11R CL4 HL42 SING N N 45 11R CL3 CL2 SING N N 46 11R CL3 HL31 SING N N 47 11R CL3 HL32 SING N N 48 11R CL2 CL1 SING N N 49 11R CL2 HL21 SING N N 50 11R CL2 HL22 SING N N 51 11R CL1 CAL SING N N 52 11R CL1 HL11 SING N N 53 11R CL1 HL12 SING N N 54 11R CAL CAK SING N N 55 11R CAL CAM DOUB N N 56 11R CAK CAJ SING N N 57 11R CAK CAB SING N N 58 11R CAK HAK SING N N 59 11R CAJ CAI DOUB N N 60 11R CAJ HAJ SING N N 61 11R CAB CAC DOUB N N 62 11R CAB NAA SING N N 63 11R CAC CAH SING N N 64 11R CAC NAD SING N N 65 11R CAH CAI SING N N 66 11R CAH CAG DOUB N N 67 11R CAI HAI SING N N 68 11R CAG CAF SING N N 69 11R CAG HAG SING N N 70 11R CAF CAE DOUB N N 71 11R CAF HAF SING N N 72 11R CAE NAD SING N N 73 11R CAE HAE SING N N 74 11R NAD RU SING N N 75 11R NAA CAN SING N N 76 11R NAA RU SING N N 77 11R CAN CAM SING N N 78 11R CAN HAN SING N N 79 11R CAN HAN1 SING N N 80 11R CAM HAM SING N N 81 11R RU NCL SING N N 82 11R RU NCA SING N N 83 11R RU NBL SING N N 84 11R RU NBA SING N N 85 11R NCL CCK SING N N 86 11R NCL CCG SING N N 87 11R CCK CCJ SING N N 88 11R CCK HCK SING N N 89 11R CCK HCK1 SING N N 90 11R CCJ CCI SING N N 91 11R CCJ HCJ SING N N 92 11R CCJ HCJ1 SING N N 93 11R CCI CCH DOUB N N 94 11R CCI HCI SING N N 95 11R CCG CCH SING N N 96 11R CCG CCF SING N N 97 11R CCG HCG SING N N 98 11R CCH HCH SING N N 99 11R CCF CCE SING N N 100 11R CCF NCA SING N N 101 11R CCF HCF SING N N 102 11R CCE CCD SING N N 103 11R CCE HCE SING N N 104 11R CCE HCE1 SING N N 105 11R CCD CCC SING N N 106 11R CCD HCD SING N N 107 11R CCD HCD1 SING N N 108 11R CCC CCB SING N N 109 11R CCC HCC SING N N 110 11R CCC HCC1 SING N N 111 11R CCB NCA SING N N 112 11R CCB HCB SING N N 113 11R CCB HCB1 SING N N 114 11R NBL CBK SING N N 115 11R NBL CBG SING N N 116 11R CBK CBJ SING N N 117 11R CBK HBK SING N N 118 11R CBK HBK1 SING N N 119 11R CBJ CBI SING N N 120 11R CBJ HBJ SING N N 121 11R CBJ HBJ1 SING N N 122 11R CBI CBH SING N N 123 11R CBI HBI SING N N 124 11R CBI HBI1 SING N N 125 11R CBG CBH SING N N 126 11R CBG CBF SING N N 127 11R CBG HBG SING N N 128 11R CBH HBH SING N N 129 11R CBH HBH1 SING N N 130 11R CBF CBE SING N N 131 11R CBF NBA SING N N 132 11R CBF HBF SING N N 133 11R CBE CBD SING N N 134 11R CBE HBE SING N N 135 11R CBE HBE1 SING N N 136 11R CBD CBC SING N N 137 11R CBD HBD SING N N 138 11R CBD HBD1 SING N N 139 11R CBC CBB SING N N 140 11R CBC HBC SING N N 141 11R CBC HBC1 SING N N 142 11R CBB NBA SING N N 143 11R CBB HBB SING N N 144 11R CBB HBB1 SING N N 145 # # 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 11R SMILES ACDLabs 12.01 "CN(C)c1cccc(c1)OCCCCCCCCCCCC1=CCN2C3=C4C(C=CC31)=CC=CN4[Ru]212(N3CCCCC3C3CCCCN31)N1CCC=CC1C1CCCCN12" 11R InChI InChI 1.03 "InChI=1S/C31H41N3O.C10H18N2.C10H16N2.Ru/c1-34(2)27-16-12-17-28(24-27)35-23-11-9-7-5-3-4-6-8-10-14-25-20-22-33-31-29(25)19-18-26-15-13-21-32-30(26)31;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h12-13,15-21,24,29H,3-11,14,22-23H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t;;9?,10-;/m..0./s1" 11R InChIKey InChI 1.03 SFKGVLGUYUYVDK-LBBQGTRISA-N 11R SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cccc(OCCCCCCCCCCCC2=CCN3C4=C5N(C=CC=C5C=C[C@@H]24)[Ru]367(N8CCCC[C@H]8[C@@H]9CCCCN69)N%10CCCC[C@H]%10[C@@H]%11C=CCCN7%11)c1" 11R SMILES CACTVS 3.385 "CN(C)c1cccc(OCCCCCCCCCCCC2=CCN3C4=C5N(C=CC=C5C=C[CH]24)[Ru]367(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1" 11R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1cccc(c1)OCCCCCCCCCCCC2=CCN3C4=C5C(=CC=CN5[Ru]367(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=CC24" 11R SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)c1cccc(c1)OCCCCCCCCCCCC2=CCN3C4=C5C(=CC=CN5[Ru]367(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=CC24" # _pdbx_chem_comp_identifier.comp_id 11R _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "[(1R,1'R,2S,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][N,N-dimethyl-3-({11-[(1S,4aS,10S)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~]undecyl}oxy)anilinato(2-)][(1R,6S)-6-[(1R,2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 11R _pdbx_chem_comp_synonyms.name "BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 11R "Modify synonyms" 2021-03-13 RCSB 11R "Modify descriptor" 2021-05-21 RCSB ##