data_R4A # _chem_comp.id R4A _chem_comp.name "BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3-[4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H61 N7 O Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 805.071 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R4A _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 N _chem_comp.pdbx_model_coordinates_db_code 2BT3 _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 R4A CM2 CM2 C 0 1 N N N 4.315 -0.782 25.769 11.729 1.992 0.656 CM2 R4A 1 R4A NNG NNG N 0 1 N N N 3.710 -0.355 24.515 10.987 0.885 0.049 NNG R4A 2 R4A CM1 CM1 C 0 1 N N N 2.520 -1.046 24.030 11.706 -0.185 -0.647 CM1 R4A 3 R4A CNE CNE C 0 1 Y N N 4.272 0.704 23.786 9.593 0.850 0.133 CNE R4A 4 R4A CNF CNF C 0 1 Y N N 5.401 1.365 24.275 8.888 -0.195 -0.448 CNF R4A 5 R4A CNA CNA C 0 1 Y N N 5.962 2.418 23.560 7.505 -0.230 -0.357 CNA R4A 6 R4A CNB CNB C 0 1 Y N N 5.405 2.815 22.352 6.828 0.786 0.304 CNB R4A 7 R4A CNC CNC C 0 1 Y N N 4.294 2.163 21.856 7.531 1.829 0.876 CNC R4A 8 R4A CND CND C 0 1 Y N N 3.716 1.107 22.567 8.910 1.864 0.792 CND R4A 9 R4A OL5 OL5 O 0 1 N N N 7.056 3.049 24.096 6.812 -1.255 -0.919 OL5 R4A 10 R4A CL4 CL4 C 0 1 N N N 6.937 3.646 25.395 5.428 -1.006 -0.665 CL4 R4A 11 R4A CL3 CL3 C 0 1 N N N 6.804 5.163 25.279 4.588 -2.130 -1.274 CL3 R4A 12 R4A CL2 CL2 C 0 1 N N N 8.182 5.808 25.308 3.106 -1.864 -1.002 CL2 R4A 13 R4A CL1 CL1 C 0 1 N N N 8.403 6.874 24.237 2.265 -2.988 -1.612 CL1 R4A 14 R4A CAL CAL C 0 1 N N N 8.449 8.276 24.810 0.809 -2.726 -1.344 CAL R4A 15 R4A CAK CAK C 0 1 N N R 9.579 9.230 24.580 0.168 -3.147 -0.054 CAK R4A 16 R4A CAJ CAJ C 0 1 N N N 10.757 9.015 23.842 1.131 -3.680 0.956 CAJ R4A 17 R4A CAB CAB C 0 1 N N N 9.401 10.540 25.216 -0.688 -1.932 0.327 CAB R4A 18 R4A CAC CAC C 0 1 N N N 10.432 11.563 25.077 -0.706 -1.499 1.543 CAC R4A 19 R4A CAH CAH C 0 1 N N N 11.633 11.275 24.292 0.185 -2.123 2.576 CAH R4A 20 R4A CAI CAI C 0 1 N N N 11.755 10.008 23.703 1.117 -3.182 2.200 CAI R4A 21 R4A CAG CAG C 0 1 N N N 12.562 12.309 24.207 0.050 -1.613 3.833 CAG R4A 22 R4A CAF CAF C 0 1 N N N 12.298 13.529 24.855 -0.857 -0.563 4.106 CAF R4A 23 R4A CAE CAE C 0 1 N N N 11.125 13.758 25.597 -1.635 0.024 3.166 CAE R4A 24 R4A NAD NAD N 0 1 N N N 10.199 12.788 25.706 -1.554 -0.425 1.868 NAD R4A 25 R4A NAA NAA N 0 1 N N N 8.288 10.884 25.980 -1.486 -1.286 -0.657 NAA R4A 26 R4A CAN CAN C 0 1 N N N 7.294 9.993 26.152 -1.403 -1.834 -2.012 CAN R4A 27 R4A CAM CAM C 0 1 N N N 7.363 8.712 25.582 0.077 -2.108 -2.260 CAM R4A 28 R4A RU RU RU 0 0 N N N 8.383 12.821 26.698 -2.501 0.224 0.197 RU R4A 29 R4A NCL NCL N 0 1 N N N 8.624 14.796 27.237 -4.226 -0.938 0.619 NCL R4A 30 R4A CCK CCK C 0 1 N N N 8.100 15.827 26.563 -3.869 -2.034 1.507 CCK R4A 31 R4A CCJ CCJ C 0 1 N N N 8.329 17.128 27.012 -4.948 -3.113 1.527 CCJ R4A 32 R4A CCI CCI C 0 1 N N N 9.098 17.349 28.156 -6.111 -2.851 0.615 CCI R4A 33 R4A CCG CCG C 0 1 N N S 9.399 14.986 28.385 -4.568 -1.600 -0.676 CCG R4A 34 R4A CCH CCH C 0 1 N N N 9.641 16.271 28.854 -5.965 -2.114 -0.474 CCH R4A 35 R4A CCF CCF C 0 1 N N R 9.887 13.702 28.991 -4.335 -0.688 -1.831 CCF R4A 36 R4A CCE CCE C 0 1 N N N 10.703 13.619 30.218 -5.493 -0.446 -2.791 CCE R4A 37 R4A CCD CCD C 0 1 N N N 11.024 12.415 30.676 -4.827 0.043 -4.096 CCD R4A 38 R4A CCC CCC C 0 1 N N N 10.556 11.269 29.909 -4.007 1.296 -3.785 CCC R4A 39 R4A CCB CCB C 0 1 N N N 9.850 11.466 28.798 -3.032 1.061 -2.616 CCB R4A 40 R4A NCA NCA N 0 1 N N N 9.540 12.628 28.399 -3.773 0.635 -1.444 NCA R4A 41 R4A NBL NBL N 0 1 N N N 6.523 12.609 27.567 -3.263 1.869 1.311 NBL R4A 42 R4A CBK CBK C 0 1 N N N 6.300 12.370 28.869 -4.708 1.715 1.455 CBK R4A 43 R4A CBJ CBJ C 0 1 N N N 4.987 12.238 29.334 -5.257 2.925 2.224 CBJ R4A 44 R4A CBI CBI C 0 1 N N N 3.913 12.350 28.446 -4.919 4.240 1.523 CBI R4A 45 R4A CBG CBG C 0 1 N N S 5.459 12.719 26.660 -3.097 3.043 0.412 CBG R4A 46 R4A CBH CBH C 0 1 N N N 4.142 12.591 27.094 -3.410 4.296 1.214 CBH R4A 47 R4A CBF CBF C 0 1 N N R 5.899 12.977 25.252 -1.809 2.994 -0.336 CBF R4A 48 R4A CBE CBE C 0 1 N N N 4.963 13.140 24.119 -0.818 4.141 -0.178 CBE R4A 49 R4A CBD CBD C 0 1 N N N 5.477 13.377 22.920 0.129 4.012 -1.390 CBD R4A 50 R4A CBC CBC C 0 1 N N N 6.928 13.451 22.811 0.775 2.625 -1.408 CBC R4A 51 R4A CBB CBB C 0 1 N N N 7.675 13.283 23.905 -0.277 1.506 -1.309 CBB R4A 52 R4A NBA NBA N 0 1 N N N 7.159 13.060 25.052 -1.063 1.736 -0.114 NBA R4A 53 R4A HM23 3HM2 H 0 0 N N N 3.753 -1.567 26.195 12.712 1.640 0.972 HM23 R4A 54 R4A HM22 2HM2 H 0 0 N N N 4.341 0.026 26.452 11.182 2.365 1.522 HM22 R4A 55 R4A HM21 1HM2 H 0 0 N N N 5.296 -1.128 25.583 11.847 2.794 -0.072 HM21 R4A 56 R4A HM13 3HM1 H 0 0 N N N 2.727 -1.509 23.101 11.380 -0.225 -1.687 HM13 R4A 57 R4A HM12 2HM1 H 0 0 N N N 2.217 -1.782 24.721 11.495 -1.139 -0.163 HM12 R4A 58 R4A HM11 1HM1 H 0 0 N N N 1.735 -0.352 23.911 12.777 0.013 -0.609 HM11 R4A 59 R4A HNF HNF H 0 1 N N N 5.844 1.070 25.216 9.416 -0.985 -0.962 HNF R4A 60 R4A HNB HNB H 0 1 N N N 5.847 3.632 21.794 5.751 0.761 0.371 HNB R4A 61 R4A HNC HNC H 0 1 N N N 3.874 2.482 20.915 7.002 2.618 1.389 HNC R4A 62 R4A HND HND H 0 1 N N N 2.845 0.614 22.157 9.457 2.681 1.241 HND R4A 63 R4A HL41 1HL4 H 0 0 N N N 7.809 3.387 25.999 5.258 -0.968 0.411 HL41 R4A 64 R4A HL42 2HL4 H 0 0 N N N 6.058 3.263 25.917 5.142 -0.055 -1.112 HL42 R4A 65 R4A HL31 1HL3 H 0 0 N N N 6.213 5.541 26.115 4.758 -2.168 -2.350 HL31 R4A 66 R4A HL32 2HL3 H 0 0 N N N 6.279 5.411 24.355 4.874 -3.082 -0.827 HL32 R4A 67 R4A HL21 1HL2 H 0 0 N N N 8.897 5.012 25.128 2.935 -1.826 0.074 HL21 R4A 68 R4A HL22 2HL2 H 0 0 N N N 8.377 6.218 26.302 2.819 -0.912 -1.449 HL22 R4A 69 R4A HL11 1HL1 H 0 0 N N N 7.586 6.825 23.517 2.436 -3.026 -2.688 HL11 R4A 70 R4A HL12 2HL1 H 0 0 N N N 9.318 6.657 23.690 2.552 -3.940 -1.164 HL12 R4A 71 R4A HAK HAK H 0 1 N N N 9.922 8.324 24.028 -0.526 -3.957 -0.298 HAK R4A 72 R4A HAJ HAJ H 0 1 N N N 10.914 8.061 23.359 1.826 -4.467 0.703 HAJ R4A 73 R4A HAI HAI H 0 1 N N N 12.641 9.783 23.123 1.807 -3.573 2.936 HAI R4A 74 R4A HAG HAG H 0 1 N N N 13.480 12.175 23.648 0.648 -2.017 4.640 HAG R4A 75 R4A HAF HAF H 0 1 N N N 13.030 14.325 24.783 -0.935 -0.207 5.131 HAF R4A 76 R4A HAE HAE H 0 1 N N N 10.975 14.718 26.074 -2.303 0.825 3.433 HAE R4A 77 R4A HAN HAN H 0 1 N N N 6.342 10.469 25.820 -1.945 -2.780 -2.055 HAN R4A 78 R4A HAN1 1HAN H 0 0 N N N 7.121 9.875 27.247 -1.769 -1.158 -2.761 HAN1 R4A 79 R4A HAM HAM H 0 1 N N N 6.539 8.029 25.751 0.532 -1.796 -3.184 HAM R4A 80 R4A HCK HCK H 0 1 N N N 7.000 15.670 26.472 -2.932 -2.482 1.170 HCK R4A 81 R4A HCK1 1HCK H 0 0 N N N 8.422 15.756 25.498 -3.735 -1.649 2.520 HCK1 R4A 82 R4A HCJ HCJ H 0 1 N N N 8.768 17.717 26.174 -4.490 -4.066 1.237 HCJ R4A 83 R4A HCJ1 1HCJ H 0 0 N N N 7.344 17.632 27.148 -5.322 -3.214 2.551 HCJ1 R4A 84 R4A HCI HCI H 0 1 N N N 9.273 18.360 28.503 -7.079 -3.271 0.857 HCI R4A 85 R4A HCG HCG H 0 1 N N N 9.922 15.614 29.144 -3.903 -2.469 -0.805 HCG R4A 86 R4A HCH HCH H 0 1 N N N 10.239 16.439 29.737 -6.761 -1.900 -1.149 HCH R4A 87 R4A HCF HCF H 0 1 N N N 10.572 14.375 29.558 -3.554 -1.189 -2.447 HCF R4A 88 R4A HCE HCE H 0 1 N N N 11.634 14.216 30.078 -6.021 -1.373 -2.967 HCE R4A 89 R4A HCE1 1HCE H 0 0 N N N 10.201 14.196 31.029 -6.142 0.322 -2.392 HCE1 R4A 90 R4A HCD HCD H 0 1 N N N 10.686 12.317 31.734 -4.172 -0.735 -4.483 HCD R4A 91 R4A HCD1 1HCD H 0 0 N N N 12.130 12.349 30.806 -5.594 0.281 -4.830 HCD1 R4A 92 R4A HCC HCC H 0 1 N N N 9.974 10.602 30.587 -3.431 1.578 -4.670 HCC R4A 93 R4A HCC1 1HCC H 0 0 N N N 11.432 10.624 29.664 -4.681 2.114 -3.524 HCC1 R4A 94 R4A HCB HCB H 0 1 N N N 10.378 10.949 27.963 -2.294 0.327 -2.917 HCB R4A 95 R4A HCB1 1HCB H 0 0 N N N 8.910 10.873 28.882 -2.522 2.005 -2.441 HCB1 R4A 96 R4A HBK HBK H 0 1 N N N 6.875 11.462 29.166 -4.926 0.804 2.012 HBK R4A 97 R4A HBK1 1HBK H 0 0 N N N 6.810 13.161 29.467 -5.175 1.663 0.473 HBK1 R4A 98 R4A HBJ HBJ H 0 1 N N N 4.900 11.264 29.870 -4.829 2.933 3.229 HBJ R4A 99 R4A HBJ1 1HBJ H 0 0 N N N 4.834 12.965 30.165 -6.343 2.832 2.308 HBJ1 R4A 100 R4A HBI HBI H 0 1 N N N 3.221 13.135 28.830 -5.187 5.075 2.172 HBI R4A 101 R4A HBI1 1HBI H 0 0 N N N 3.285 11.433 28.537 -5.483 4.311 0.593 HBI1 R4A 102 R4A HBG HBG H 0 1 N N N 4.360 12.699 26.473 -3.894 2.967 -0.359 HBG R4A 103 R4A HBH HBH H 0 1 N N N 3.637 11.800 26.493 -2.840 4.287 2.138 HBH R4A 104 R4A HBH1 1HBH H 0 0 N N N 3.568 13.495 26.784 -3.183 5.176 0.623 HBH1 R4A 105 R4A HBF HBF H 0 1 N N N 4.832 12.925 24.934 -2.095 3.053 -1.404 HBF R4A 106 R4A HBE HBE H 0 1 N N N 4.297 12.247 24.062 -0.265 4.019 0.744 HBE R4A 107 R4A HBE1 1HBE H 0 0 N N N 4.225 13.939 24.366 -1.344 5.086 -0.213 HBE1 R4A 108 R4A HBD HBD H 0 1 N N N 5.029 14.310 22.505 0.904 4.775 -1.329 HBD R4A 109 R4A HBD1 1HBD H 0 0 N N N 5.092 12.620 22.198 -0.444 4.154 -2.308 HBD1 R4A 110 R4A HBC HBC H 0 1 N N N 7.201 14.423 22.338 1.465 2.540 -0.567 HBC R4A 111 R4A HBC1 1HBC H 0 0 N N N 7.265 12.726 22.034 1.333 2.503 -2.339 HBC1 R4A 112 R4A HBB HBB H 0 1 N N N 8.403 12.465 23.696 0.244 0.547 -1.234 HBB R4A 113 R4A HBB1 1HBB H 0 0 N N N 8.342 14.172 24.000 -0.886 1.510 -2.205 HBB1 R4A 114 # 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 R4A CM2 NNG SING N N 1 R4A CM2 HM23 SING N N 2 R4A CM2 HM22 SING N N 3 R4A CM2 HM21 SING N N 4 R4A NNG CM1 SING N N 5 R4A NNG CNE SING N N 6 R4A CM1 HM13 SING N N 7 R4A CM1 HM12 SING N N 8 R4A CM1 HM11 SING N N 9 R4A CNE CNF SING Y N 10 R4A CNE CND DOUB Y N 11 R4A CNF CNA DOUB Y N 12 R4A CNF HNF SING N N 13 R4A CNA CNB SING Y N 14 R4A CNA OL5 SING N N 15 R4A CNB CNC DOUB Y N 16 R4A CNB HNB SING N N 17 R4A CNC CND SING Y N 18 R4A CNC HNC SING N N 19 R4A CND HND SING N N 20 R4A OL5 CL4 SING N N 21 R4A CL4 CL3 SING N N 22 R4A CL4 HL41 SING N N 23 R4A CL4 HL42 SING N N 24 R4A CL3 CL2 SING N N 25 R4A CL3 HL31 SING N N 26 R4A CL3 HL32 SING N N 27 R4A CL2 CL1 SING N N 28 R4A CL2 HL21 SING N N 29 R4A CL2 HL22 SING N N 30 R4A CL1 CAL SING N N 31 R4A CL1 HL11 SING N N 32 R4A CL1 HL12 SING N N 33 R4A CAL CAK SING N N 34 R4A CAL CAM DOUB N N 35 R4A CAK CAJ SING N N 36 R4A CAK CAB SING N N 37 R4A CAK HAK SING N N 38 R4A CAJ CAI DOUB N N 39 R4A CAJ HAJ SING N N 40 R4A CAB CAC DOUB N N 41 R4A CAB NAA SING N N 42 R4A CAC CAH SING N N 43 R4A CAC NAD SING N N 44 R4A CAH CAI SING N N 45 R4A CAH CAG DOUB N N 46 R4A CAI HAI SING N N 47 R4A CAG CAF SING N N 48 R4A CAG HAG SING N N 49 R4A CAF CAE DOUB N N 50 R4A CAF HAF SING N N 51 R4A CAE NAD SING N N 52 R4A CAE HAE SING N N 53 R4A NAD RU SING N N 54 R4A NAA CAN SING N N 55 R4A NAA RU SING N N 56 R4A CAN CAM SING N N 57 R4A CAN HAN SING N N 58 R4A CAN HAN1 SING N N 59 R4A CAM HAM SING N N 60 R4A RU NCL SING N N 61 R4A RU NCA SING N N 62 R4A RU NBL SING N N 63 R4A RU NBA SING N N 64 R4A NCL CCK SING N N 65 R4A NCL CCG SING N N 66 R4A CCK CCJ SING N N 67 R4A CCK HCK SING N N 68 R4A CCK HCK1 SING N N 69 R4A CCJ CCI SING N N 70 R4A CCJ HCJ SING N N 71 R4A CCJ HCJ1 SING N N 72 R4A CCI CCH DOUB N N 73 R4A CCI HCI SING N N 74 R4A CCG CCH SING N N 75 R4A CCG CCF SING N N 76 R4A CCG HCG SING N N 77 R4A CCH HCH SING N N 78 R4A CCF CCE SING N N 79 R4A CCF NCA SING N N 80 R4A CCF HCF SING N N 81 R4A CCE CCD SING N N 82 R4A CCE HCE SING N N 83 R4A CCE HCE1 SING N N 84 R4A CCD CCC SING N N 85 R4A CCD HCD SING N N 86 R4A CCD HCD1 SING N N 87 R4A CCC CCB SING N N 88 R4A CCC HCC SING N N 89 R4A CCC HCC1 SING N N 90 R4A CCB NCA SING N N 91 R4A CCB HCB SING N N 92 R4A CCB HCB1 SING N N 93 R4A NBL CBK SING N N 94 R4A NBL CBG SING N N 95 R4A CBK CBJ SING N N 96 R4A CBK HBK SING N N 97 R4A CBK HBK1 SING N N 98 R4A CBJ CBI SING N N 99 R4A CBJ HBJ SING N N 100 R4A CBJ HBJ1 SING N N 101 R4A CBI CBH SING N N 102 R4A CBI HBI SING N N 103 R4A CBI HBI1 SING N N 104 R4A CBG CBH SING N N 105 R4A CBG CBF SING N N 106 R4A CBG HBG SING N N 107 R4A CBH HBH SING N N 108 R4A CBH HBH1 SING N N 109 R4A CBF CBE SING N N 110 R4A CBF NBA SING N N 111 R4A CBF HBF SING N N 112 R4A CBE CBD SING N N 113 R4A CBE HBE SING N N 114 R4A CBE HBE1 SING N N 115 R4A CBD CBC SING N N 116 R4A CBD HBD SING N N 117 R4A CBD HBD1 SING N N 118 R4A CBC CBB SING N N 119 R4A CBC HBC SING N N 120 R4A CBC HBC1 SING N N 121 R4A CBB NBA SING N N 122 R4A CBB HBB SING N N 123 R4A CBB HBB1 SING N N 124 # 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 R4A SMILES ACDLabs 10.04 "O(c1cccc(N(C)C)c1)CCCCC2=CCN8C3=C4C(C=CC23)=CC=CN4[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10" R4A SMILES_CANONICAL CACTVS 3.341 "CN(C)c1cccc(OCCCCC2=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" R4A SMILES CACTVS 3.341 "CN(C)c1cccc(OCCCCC2=CCN3C4=C5N(C=CC=C5C=C[CH]24)[Ru]367(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1" R4A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)OCCCCC2=CCN3C4=C5C(=CC=CN5[Ru]367(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=CC24" R4A SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)OCCCCC2=CCN3C4=C5C(=CC=CN5[Ru]367(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=CC24" R4A InChI InChI 1.03 ;InChI=1S/C24H27N3O.C10H18N2.C10H16N2.Ru/c1-27(2)20-9-5-10-21(17-20)28-16-4-3-7-18-13-15-26-24-22(18)12-11-19-8-6-14-25-23(19)24;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h5-6,8-14,17,22H,3-4,7,15-16H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t;9-,10?;9?,10-;/m.11./s1 ; R4A InChIKey InChI 1.03 LKBNPCYTIAPTEX-RKQPFBAPSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier R4A "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][N,N-dimethyl-3-{4-[(4aR)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~]butoxy}anilinato(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 R4A "Create component" 2005-05-26 EBI R4A "Modify descriptor" 2011-06-04 RCSB #