data_9RU # _chem_comp.id 9RU _chem_comp.name "[1-[4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2,6-dimethyl-phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-bis(chloranyl)ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H41 Cl2 N5 O2 Ru S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-12-02 _chem_comp.pdbx_modified_date 2016-08-24 _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 719.731 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9RU _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 5F2B _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 9RU O1 O1 O 0 1 N N N 14.092 29.416 -7.938 12.358 -2.080 -1.571 O1 9RU 1 9RU C1 C1 C 0 1 N N N 15.332 29.343 -8.264 12.223 -1.143 -0.809 C1 9RU 2 9RU N2 N1 N 0 1 N N N 16.288 29.543 -7.403 12.935 -0.012 -0.909 N2 9RU 3 9RU C2 C2 C 0 1 N N R 17.639 29.455 -7.926 12.524 0.910 0.162 C2 9RU 4 9RU C3 C3 C 0 1 N N N 18.324 28.156 -7.441 11.984 2.210 -0.467 C3 9RU 5 9RU S1 S1 S 0 1 N N N 17.785 26.802 -8.497 10.190 1.854 -0.653 S1 9RU 6 9RU N1 N2 N 0 1 N N N 15.783 29.189 -9.559 11.345 -1.143 0.203 N1 9RU 7 9RU C4 C4 C 0 1 N N S 17.252 29.219 -9.523 11.442 0.136 0.924 C4 9RU 8 9RU C5 C5 C 0 1 N N S 17.879 27.891 -9.920 10.073 0.843 0.879 C5 9RU 9 9RU C6 C6 C 0 1 N N N 17.267 27.191 -11.193 8.939 -0.178 0.770 C6 9RU 10 9RU C7 C7 C 0 1 N N N 18.106 26.048 -11.727 7.596 0.555 0.721 C7 9RU 11 9RU C8 C8 C 0 1 N N N 17.309 25.531 -12.988 6.462 -0.466 0.612 C8 9RU 12 9RU C9 C9 C 0 1 N N N 18.154 24.390 -13.622 5.120 0.266 0.563 C9 9RU 13 9RU C10 C10 C 0 1 N N N 19.404 24.942 -14.268 4.002 -0.739 0.456 C10 9RU 14 9RU O2 O2 O 0 1 N N N 19.364 26.058 -14.835 4.255 -1.925 0.422 O2 9RU 15 9RU N3 N3 N 0 1 N N N 20.522 24.278 -14.251 2.722 -0.321 0.398 N3 9RU 16 9RU C11 C11 C 0 1 N N N 21.438 24.104 -15.502 1.636 -1.298 0.294 C11 9RU 17 9RU C12 C12 C 0 1 Y N N 22.731 24.846 -15.269 0.314 -0.577 0.246 C12 9RU 18 9RU C13 C13 C 0 1 Y N N 23.908 24.222 -15.672 -0.220 -0.198 -0.973 C13 9RU 19 9RU C14 C14 C 0 1 Y N N 25.189 24.805 -15.490 -1.430 0.463 -1.024 C14 9RU 20 9RU C15 C15 C 0 1 N N N 26.419 24.032 -15.957 -2.010 0.876 -2.352 C15 9RU 21 9RU C16 C16 C 0 1 Y N N 25.295 26.058 -14.844 -2.116 0.749 0.158 C16 9RU 22 9RU C17 C17 C 0 1 Y N N 24.096 26.707 -14.446 -1.572 0.363 1.384 C17 9RU 23 9RU C18 C18 C 0 1 N N N 24.096 28.055 -13.807 -2.306 0.667 2.664 C18 9RU 24 9RU C19 C19 C 0 1 Y N N 22.818 26.116 -14.642 -0.364 -0.301 1.420 C19 9RU 25 9RU N4 N4 N 1 1 N N N 26.594 26.623 -14.615 -3.319 1.406 0.114 N4 9RU 26 9RU C20 C20 C 0 1 N N N 27.336 27.567 -15.370 -4.473 0.832 0.022 C20 9RU 27 9RU RU1 RU1 RU 0 0 N N N 26.753 28.308 -16.890 -4.691 -1.143 -0.073 RU1 9RU 28 9RU N5 N5 N 0 1 N N N 28.580 27.793 -14.700 -5.529 1.692 -0.004 N5 9RU 29 9RU C21 C21 C 0 1 N N N 28.674 27.007 -13.503 -5.011 3.068 0.085 C21 9RU 30 9RU C22 C22 C 0 1 N N N 27.378 26.233 -13.433 -3.485 2.865 0.171 C22 9RU 31 9RU C23 C23 C 0 1 Y N N 29.584 29.120 -14.967 -6.876 1.331 -0.098 C23 9RU 32 9RU C24 C24 C 0 1 Y N N 30.449 29.106 -16.120 -7.617 1.101 1.054 C24 9RU 33 9RU C25 C25 C 0 1 N N N 30.582 28.108 -17.157 -6.970 1.240 2.408 C25 9RU 34 9RU C26 C26 C 0 1 Y N N 31.304 30.138 -16.302 -8.948 0.744 0.957 C26 9RU 35 9RU C27 C27 C 0 1 Y N N 31.392 31.242 -15.402 -9.542 0.616 -0.285 C27 9RU 36 9RU C28 C28 C 0 1 N N N 32.353 32.408 -15.615 -10.995 0.227 -0.387 C28 9RU 37 9RU C29 C29 C 0 1 Y N N 30.532 31.269 -14.328 -8.807 0.845 -1.434 C29 9RU 38 9RU C30 C30 C 0 1 Y N N 29.635 30.230 -14.141 -7.477 1.207 -1.344 C30 9RU 39 9RU C31 C31 C 0 1 N N N 28.729 30.289 -12.976 -6.679 1.462 -2.596 C31 9RU 40 9RU CL1 CL1 CL 0 0 N N N 27.966 26.881 -18.092 -2.920 -2.449 -0.023 CL1 9RU 41 9RU CL2 CL2 CL 0 0 N N N 25.836 30.003 -15.662 -6.701 -2.023 -0.228 CL2 9RU 42 9RU H1 H1 H 0 1 N N N 16.103 29.745 -6.441 13.612 0.170 -1.579 H1 9RU 43 9RU H2 H2 H 0 1 N N N 18.255 30.355 -7.784 13.369 1.130 0.815 H2 9RU 44 9RU H3 H3 H 0 1 N N N 19.417 28.266 -7.506 12.143 3.057 0.201 H3 9RU 45 9RU H4 H4 H 0 1 N N N 18.037 27.951 -6.399 12.446 2.390 -1.438 H4 9RU 46 9RU H5 H5 H 0 1 N N N 15.214 29.077 -10.374 10.745 -1.872 0.427 H5 9RU 47 9RU H6 H6 H 0 1 N N N 17.661 30.046 -10.122 11.752 -0.031 1.955 H6 9RU 48 9RU H7 H7 H 0 1 N N N 18.952 28.050 -10.103 9.938 1.480 1.753 H7 9RU 49 9RU H8 H8 H 0 1 N N N 16.274 26.798 -10.929 9.065 -0.766 -0.140 H8 9RU 50 9RU H9 H9 H 0 1 N N N 17.163 27.945 -11.987 8.960 -0.839 1.636 H9 9RU 51 9RU H10 H10 H 0 1 N N N 19.106 26.402 -12.017 7.470 1.142 1.630 H10 9RU 52 9RU H11 H11 H 0 1 N N N 18.203 25.252 -10.974 7.574 1.216 -0.145 H11 9RU 53 9RU H12 H12 H 0 1 N N N 16.325 25.147 -12.682 6.588 -1.054 -0.297 H12 9RU 54 9RU H13 H13 H 0 1 N N N 17.175 26.349 -13.712 6.484 -1.128 1.478 H13 9RU 55 9RU H14 H14 H 0 1 N N N 18.440 23.674 -12.837 4.993 0.854 1.472 H14 9RU 56 9RU H15 H15 H 0 1 N N N 17.551 23.876 -14.385 5.098 0.928 -0.303 H15 9RU 57 9RU H16 H16 H 0 1 N N N 20.810 23.857 -13.391 2.520 0.628 0.425 H16 9RU 58 9RU H17 H17 H 0 1 N N N 21.649 23.036 -15.660 1.762 -1.886 -0.615 H17 9RU 59 9RU H18 H18 H 0 1 N N N 20.933 24.513 -16.389 1.658 -1.959 1.160 H18 9RU 60 9RU H19 H19 H 0 1 N N N 23.844 23.252 -16.143 0.312 -0.419 -1.887 H19 9RU 61 9RU H20 H20 H 0 1 N N N 26.654 24.308 -16.995 -2.639 0.074 -2.739 H20 9RU 62 9RU H21 H21 H 0 1 N N N 27.274 24.278 -15.310 -2.609 1.777 -2.223 H21 9RU 63 9RU H22 H22 H 0 1 N N N 26.216 22.952 -15.902 -1.202 1.074 -3.056 H22 9RU 64 9RU H23 H23 H 0 1 N N N 24.031 28.830 -14.585 -2.972 -0.161 2.907 H23 9RU 65 9RU H24 H24 H 0 1 N N N 23.232 28.140 -13.131 -1.586 0.803 3.472 H24 9RU 66 9RU H25 H25 H 0 1 N N N 25.025 28.189 -13.233 -2.890 1.579 2.541 H25 9RU 67 9RU H26 H26 H 0 1 N N N 21.924 26.628 -14.318 0.056 -0.604 2.368 H26 9RU 68 9RU H27 H27 H 0 1 N N N 29.531 26.320 -13.559 -5.276 3.637 -0.806 H27 9RU 69 9RU H28 H28 H 0 1 N N N 26.832 26.489 -12.513 -3.097 3.257 1.112 H28 9RU 70 9RU H29 H29 H 0 1 N N N 29.895 28.343 -17.983 -7.082 2.266 2.760 H29 9RU 71 9RU H30 H30 H 0 1 N N N 31.616 28.104 -17.531 -7.450 0.560 3.111 H30 9RU 72 9RU H31 H31 H 0 1 N N N 30.336 27.118 -16.746 -5.911 0.996 2.331 H31 9RU 73 9RU H32 H32 H 0 1 N N N 31.949 30.126 -17.168 -9.525 0.565 1.852 H32 9RU 74 9RU H33 H33 H 0 1 N N N 31.865 33.178 -16.230 -11.612 1.125 -0.386 H33 9RU 75 9RU H34 H34 H 0 1 N N N 32.630 32.838 -14.641 -11.159 -0.325 -1.312 H34 9RU 76 9RU H35 H35 H 0 1 N N N 33.258 32.049 -16.127 -11.263 -0.400 0.463 H35 9RU 77 9RU H36 H36 H 0 1 N N N 30.556 32.096 -13.634 -9.274 0.745 -2.402 H36 9RU 78 9RU H37 H37 H 0 1 N N N 29.215 29.818 -12.109 -6.218 0.532 -2.929 H37 9RU 79 9RU H38 H38 H 0 1 N N N 28.500 31.339 -12.742 -7.338 1.840 -3.377 H38 9RU 80 9RU H39 H39 H 0 1 N N N 27.797 29.754 -13.209 -5.902 2.198 -2.388 H39 9RU 81 9RU H40 H40 H 0 1 N N N 28.783 27.657 -12.622 -5.381 3.562 0.983 H40 9RU 82 9RU H41 H41 H 0 1 N N N 27.580 25.152 -13.451 -2.989 3.340 -0.676 H41 9RU 83 # 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 9RU O1 C1 DOUB N N 1 9RU C1 N2 SING N N 2 9RU C1 N1 SING N N 3 9RU N2 C2 SING N N 4 9RU C2 C3 SING N N 5 9RU C2 C4 SING N N 6 9RU C3 S1 SING N N 7 9RU S1 C5 SING N N 8 9RU N1 C4 SING N N 9 9RU C4 C5 SING N N 10 9RU C5 C6 SING N N 11 9RU C6 C7 SING N N 12 9RU C7 C8 SING N N 13 9RU C8 C9 SING N N 14 9RU C9 C10 SING N N 15 9RU C10 O2 DOUB N N 16 9RU C10 N3 SING N N 17 9RU N3 C11 SING N N 18 9RU C11 C12 SING N N 19 9RU C12 C13 DOUB Y N 20 9RU C12 C19 SING Y N 21 9RU C13 C14 SING Y N 22 9RU C14 C15 SING N N 23 9RU C14 C16 DOUB Y N 24 9RU C16 C17 SING Y N 25 9RU C16 N4 SING N N 26 9RU C17 C18 SING N N 27 9RU C17 C19 DOUB Y N 28 9RU N4 C20 DOUB N N 29 9RU N4 C22 SING N N 30 9RU C20 RU1 SING N N 31 9RU C20 N5 SING N N 32 9RU RU1 CL1 SING N N 33 9RU RU1 CL2 SING N N 34 9RU N5 C21 SING N N 35 9RU C21 C22 SING N N 36 9RU C23 C24 DOUB Y N 37 9RU C23 C30 SING Y N 38 9RU C24 C25 SING N N 39 9RU C24 C26 SING Y N 40 9RU C26 C27 DOUB Y N 41 9RU C27 C28 SING N N 42 9RU C27 C29 SING Y N 43 9RU C29 C30 DOUB Y N 44 9RU C30 C31 SING N N 45 9RU N5 C23 SING N N 46 9RU N2 H1 SING N N 47 9RU C2 H2 SING N N 48 9RU C3 H3 SING N N 49 9RU C3 H4 SING N N 50 9RU N1 H5 SING N N 51 9RU C4 H6 SING N N 52 9RU C5 H7 SING N N 53 9RU C6 H8 SING N N 54 9RU C6 H9 SING N N 55 9RU C7 H10 SING N N 56 9RU C7 H11 SING N N 57 9RU C8 H12 SING N N 58 9RU C8 H13 SING N N 59 9RU C9 H14 SING N N 60 9RU C9 H15 SING N N 61 9RU N3 H16 SING N N 62 9RU C11 H17 SING N N 63 9RU C11 H18 SING N N 64 9RU C13 H19 SING N N 65 9RU C15 H20 SING N N 66 9RU C15 H21 SING N N 67 9RU C15 H22 SING N N 68 9RU C18 H23 SING N N 69 9RU C18 H24 SING N N 70 9RU C18 H25 SING N N 71 9RU C19 H26 SING N N 72 9RU C21 H27 SING N N 73 9RU C22 H28 SING N N 74 9RU C25 H29 SING N N 75 9RU C25 H30 SING N N 76 9RU C25 H31 SING N N 77 9RU C26 H32 SING N N 78 9RU C28 H33 SING N N 79 9RU C28 H34 SING N N 80 9RU C28 H35 SING N N 81 9RU C29 H36 SING N N 82 9RU C31 H37 SING N N 83 9RU C31 H38 SING N N 84 9RU C31 H39 SING N N 85 9RU C21 H40 SING N N 86 9RU C22 H41 SING N N 87 # 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 9RU InChI InChI 1.03 ;InChI=1S/C31H41N5O2S.2ClH.Ru/c1-19-12-20(2)29(21(3)13-19)35-10-11-36(18-35)30-22(4)14-24(15-23(30)5)16-32-27(37)9-7-6-8-26-28-25(17-39-26)33-31(38)34-28;;;/h12-15,25-26,28H,6-11,16-17H2,1-5H3,(H,32,37)(H2,33,34,38);2*1H;/q+1;;;+2/p-2/t25-,26-,28-;;;/m0.../s1 ; 9RU InChIKey InChI 1.03 VGZBJQOZYFCODI-ZYPDNKHZSA-L 9RU SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c(N2CC[N+](=C2[Ru](Cl)Cl)c3c(C)cc(CNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)cc3C)c(C)c1" 9RU SMILES CACTVS 3.385 "Cc1cc(C)c(N2CC[N+](=C2[Ru](Cl)Cl)c3c(C)cc(CNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)cc3C)c(C)c1" 9RU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(c(c1)C)N2CC[N+](=C2[Ru](Cl)Cl)c3c(cc(cc3C)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C)C" 9RU SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(c(c1)C)N2CC[N+](=C2[Ru](Cl)Cl)c3c(cc(cc3C)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5)C)C" # 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 9RU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[1-[4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2,6-dimethyl-phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-bis(chloranyl)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 9RU "Create component" 2015-12-02 EBI 9RU "Initial release" 2016-08-31 RCSB #