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 
# 
