data_T9U
# 
_chem_comp.id                                    T9U 
_chem_comp.name                                  "(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 N2 O2 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        231.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9U 
_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 
T9U C29 C1  C  0 1 N N N N N N -47.068 5.002 -7.827  0.839  -0.135 -0.679 C29 T9U 1  
T9U C30 C2  C  0 1 N N N N N N -45.841 6.682 -9.165  1.007  -2.696 -0.126 C30 T9U 2  
T9U C31 C3  C  0 1 N N N N N N -47.607 7.057 -7.575  2.598  -0.837 0.633  C31 T9U 3  
T9U C32 C4  C  0 1 N N N N N N -48.378 6.355 -6.779  2.727  0.465  0.497  C32 T9U 4  
T9U C33 C5  C  0 1 N N N N N N -48.741 4.210 -6.193  1.512  2.401  -0.658 C33 T9U 5  
T9U O1  O1  O  0 1 N N N N N N -44.435 2.233 -6.219  -2.300 -1.144 -0.312 O1  T9U 6  
T9U O2  O2  O  0 1 N N N N N N -46.764 3.527 -5.426  -1.360 1.413  0.866  O2  T9U 7  
T9U RU  RU1 RU 0 0 N N N N N N -45.747 3.606 -6.986  -1.006 0.120  0.022  RU  T9U 8  
T9U N4  N1  N  0 1 N N N N N N -48.062 5.070 -6.929  1.697  0.995  -0.291 N4  T9U 9  
T9U N3  N2  N  0 1 N N N N N N -46.746 6.241 -8.280  1.469  -1.308 -0.051 N3  T9U 10 
T9U H1  H1  H  0 1 N N N N N N -47.448 4.434 -8.689  0.822  -0.246 -1.763 H1  T9U 11 
T9U H2  H2  H  0 1 N N N N N N -45.908 7.777 -9.244  1.463  -3.184 -0.987 H2  T9U 12 
T9U H3  H3  H  0 1 N N N N N N -44.832 6.399 -8.829  1.291  -3.223 0.785  H3  T9U 13 
T9U H4  H4  H  0 1 N N N N N N -46.040 6.231 -10.148 -0.078 -2.712 -0.231 H4  T9U 14 
T9U H5  H5  H  0 1 N N N N N N -47.642 8.133 -7.667  3.273  -1.462 1.199  H5  T9U 15 
T9U H6  H6  H  0 1 N N N N N N -49.136 6.750 -6.118  3.522  1.049  0.936  H6  T9U 16 
T9U H7  H7  H  0 1 N N N N N N -49.484 4.751 -5.588  0.895  2.895  0.093  H7  T9U 17 
T9U H8  H8  H  0 1 N N N N N N -49.255 3.492 -6.849  2.483  2.894  -0.712 H8  T9U 18 
T9U H9  H9  H  0 1 N N N N N N -48.050 3.670 -5.529  1.020  2.461  -1.629 H9  T9U 19 
T9U H10 H10 H  0 1 N N N N N N -44.716 1.978 -5.348  -3.164 -0.933 0.069  H10 T9U 20 
# 
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 
T9U C30 N3  SING N N 1  
T9U N3  C29 SING N N 2  
T9U N3  C31 SING N N 3  
T9U C29 RU  SING N N 4  
T9U C29 N4  SING N N 5  
T9U C31 C32 DOUB N N 6  
T9U RU  O1  SING N N 7  
T9U RU  O2  DOUB N N 8  
T9U N4  C32 SING N N 9  
T9U N4  C33 SING N N 10 
T9U C29 H1  SING N N 11 
T9U C30 H2  SING N N 12 
T9U C30 H3  SING N N 13 
T9U C30 H4  SING N N 14 
T9U C31 H5  SING N N 15 
T9U C32 H6  SING N N 16 
T9U C33 H7  SING N N 17 
T9U C33 H8  SING N N 18 
T9U C33 H9  SING N N 19 
T9U O1  H10 SING N N 20 
# 
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 
T9U InChI            InChI                1.06  "InChI=1S/C5H9N2.H2O.O.Ru/c1-6-3-4-7(2)5-6;;;/h3-5H,1-2H3;1H2;;/q;;;+1/p-1" 
T9U InChIKey         InChI                1.06  DEXKHQIKGXONQU-UHFFFAOYSA-M                                                 
T9U SMILES_CANONICAL CACTVS               3.385 "CN1C=CN(C)C1[Ru](O)=O"                                                     
T9U SMILES           CACTVS               3.385 "CN1C=CN(C)C1[Ru](O)=O"                                                     
T9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=CN(C1[Ru](=O)O)C"                                                     
T9U SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=CN(C1[Ru](=O)O)C"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           T9U 
_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-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-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 
T9U "Create component" 2023-01-04 PDBE 
T9U "Initial release"  2024-01-10 RCSB 
# 
