data_T9L
# 
_chem_comp.id                                    T9L 
_chem_comp.name                                  "(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 N2 O4 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2023-01-04 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        265.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9L 
_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        8C3B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
T9L O3  O1  O  0 1 N N N N N N -44.719 25.849 1.741  -0.923 1.768  0.496  O3  T9L 1  
T9L O4  O2  O  0 1 N N N N N N -45.995 23.928 3.347  -0.923 -0.463 -1.780 O4  T9L 2  
T9L RU  RU1 RU 0 0 N N N N N N -44.259 24.153 1.969  -0.921 -0.004 0.002  RU  T9L 3  
T9L O1  O3  O  0 1 N N N N N N -43.598 22.140 2.311  -0.917 -1.318 1.290  O1  T9L 4  
T9L O2  O4  O  0 1 N N N N N N -42.938 24.883 3.607  -2.761 -0.007 0.005  O2  T9L 5  
T9L C33 C1  C  0 1 N N N N N N -45.037 25.355 -1.032 1.377  -2.466 -0.025 C33 T9L 6  
T9L N4  N1  N  0 1 Y N N N N N -45.662 24.251 -0.669 1.841  -1.076 -0.013 N4  T9L 7  
T9L C29 C2  C  0 1 Y N N N N N -45.446 23.471 0.390  1.069  -0.001 -0.001 C29 T9L 8  
T9L C32 C3  C  0 1 Y N N N N N -46.658 23.726 -1.381 3.128  -0.672 -0.006 C32 T9L 9  
T9L C31 C4  C  0 1 Y N N N N N -47.018 22.644 -0.735 3.126  0.676  0.005  C31 T9L 10 
T9L N3  N2  N  1 1 Y N N N N N -46.302 22.428 0.427  1.838  1.076  0.008  N3  T9L 11 
T9L C30 C5  C  0 1 N N N N N N -46.468 21.389 1.253  1.370  2.464  0.022  C30 T9L 12 
T9L H1  H1  H  0 1 N N N N N N -44.276 26.387 2.386  -1.694 2.262  0.185  H1  T9L 13 
T9L H2  H2  H  0 1 N N N N N N -45.739 24.187 4.224  -0.925 0.295  -2.381 H2  T9L 14 
T9L H3  H3  H  0 1 N N N N N N -42.989 22.126 3.040  -0.916 -0.980 2.196  H3  T9L 15 
T9L H4  H4  H  0 1 N N N N N N -43.439 24.953 4.411  -3.153 -0.858 -0.232 H4  T9L 16 
T9L H5  H5  H  0 1 N N N N N N -44.257 25.595 -0.295 1.260  -2.801 -1.056 H5  T9L 17 
T9L H6  H6  H  0 1 N N N N N N -44.575 25.207 -2.019 2.108  -3.097 0.481  H6  T9L 18 
T9L H7  H7  H  0 1 N N N N N N -45.758 26.184 -1.085 0.419  -2.534 0.490  H7  T9L 19 
T9L H8  H8  H  0 1 N N N N N N -47.080 24.111 -2.298 3.999  -1.311 -0.012 H8  T9L 20 
T9L H9  H9  H  0 1 N N N N N N -47.800 21.983 -1.078 3.996  1.317  0.013  H9  T9L 21 
T9L H10 H10 H  0 1 N N N N N N -45.765 21.473 2.095  1.141  2.760  1.046  H10 T9L 22 
T9L H11 H11 H  0 1 N N N N N N -47.499 21.386 1.635  2.149  3.114  -0.378 H11 T9L 23 
T9L H12 H12 H  0 1 N N N N N N -46.276 20.453 0.708  0.473  2.552  -0.591 H12 T9L 24 
# 
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 
T9L C32 C31 DOUB Y N 1  
T9L C32 N4  SING Y N 2  
T9L C33 N4  SING N N 3  
T9L C31 N3  SING Y N 4  
T9L N4  C29 SING Y N 5  
T9L C29 N3  DOUB Y N 6  
T9L C29 RU  SING N N 7  
T9L N3  C30 SING N N 8  
T9L O3  RU  SING N N 9  
T9L RU  O1  SING N N 10 
T9L RU  O4  SING N N 11 
T9L RU  O2  SING N N 12 
T9L O3  H1  SING N N 13 
T9L O4  H2  SING N N 14 
T9L O1  H3  SING N N 15 
T9L O2  H4  SING N N 16 
T9L C33 H5  SING N N 17 
T9L C33 H6  SING N N 18 
T9L C33 H7  SING N N 19 
T9L C32 H8  SING N N 20 
T9L C31 H9  SING N N 21 
T9L C30 H10 SING N N 22 
T9L C30 H11 SING N N 23 
T9L C30 H12 SING N N 24 
# 
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 
T9L InChI            InChI                1.06  "InChI=1S/C5H8N2.4H2O.Ru/c1-6-3-4-7(2)5-6;;;;;/h3-4H,1-2H3;4*1H2;/q+1;;;;;+4/p-4" 
T9L InChIKey         InChI                1.06  GBFAIMOOTSOZCZ-UHFFFAOYSA-J                                                       
T9L SMILES_CANONICAL CACTVS               3.385 "Cn1cc[n+](C)c1[Ru](O)(O)(O)O"                                                    
T9L SMILES           CACTVS               3.385 "Cn1cc[n+](C)c1[Ru](O)(O)(O)O"                                                    
T9L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc[n+](c1[Ru](O)(O)(O)O)C"                                                    
T9L SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc[n+](c1[Ru](O)(O)(O)O)C"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           T9L 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)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 
T9L "Create component" 2023-01-04 PDBE 
T9L "Initial release"  2024-01-10 RCSB 
# 
