data_9QB
# 
_chem_comp.id                                    9QB 
_chem_comp.name                                  "chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H4 Cl O5 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    5 
_chem_comp.pdbx_initial_date                     2017-06-27 
_chem_comp.pdbx_modified_date                    2017-07-21 
_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                        256.584 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9QB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5OB7 
_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 
9QB C3  C1  C  0 1 N N N 10.879 -9.057  -4.320 -0.102 -1.294 1.112  C3  9QB 1  
9QB RU1 RU1 RU 0 0 N N N 9.084  -9.691  -4.487 -0.070 -0.000 -0.182 RU1 9QB 2  
9QB C1  C2  C  0 1 N N N 9.557  -10.961 -5.695 -0.102 1.294  1.112  C1  9QB 3  
9QB C2  C3  C  0 1 N N N 8.600  -8.822  -6.059 -1.899 -0.000 -0.228 C2  9QB 4  
9QB O1  O1  O  1 1 N N N 9.907  -11.687 -6.377 -0.120 2.004  1.821  O1  9QB 5  
9QB O2  O2  O  1 1 N N N 8.323  -8.343  -6.987 -2.902 -0.000 -0.253 O2  9QB 6  
9QB O3  O3  O  1 1 N N N 11.896 -8.774  -4.259 -0.120 -2.004 1.821  O3  9QB 7  
9QB O4  O4  O  1 1 N N N 8.545  -8.101  -2.900 -0.037 1.301  -1.483 O4  9QB 8  
9QB CL1 CL1 CL 0 0 N N N 7.169  -10.148 -4.813 2.352  0.000  -0.122 CL1 9QB 9  
9QB H10 H10 H  0 1 N N N 8.751  -8.434  -2.035 0.853  1.561  -1.758 H10 9QB 10 
9QB H11 H11 H  0 1 N N N 9.045  -7.310  -3.062 -0.644 1.138  -2.218 H11 9QB 11 
9QB O5  O5  O  1 1 N Y N ?      ?       ?      -0.037 -1.301 -1.483 O5  9QB 12 
9QB H12 H12 H  0 1 N N N ?      ?       ?      -0.644 -1.138 -2.218 H12 9QB 13 
9QB H13 H13 H  0 1 N N N ?      ?       ?      0.853  -1.561 -1.758 H13 9QB 14 
# 
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 
9QB O2  C2  TRIP N N 1  
9QB O1  C1  TRIP N N 2  
9QB C2  RU1 SING N N 3  
9QB C1  RU1 SING N N 4  
9QB CL1 RU1 SING N N 5  
9QB RU1 C3  SING N N 6  
9QB RU1 O4  SING N N 7  
9QB C3  O3  TRIP N N 8  
9QB O4  H10 SING N N 9  
9QB O4  H11 SING N N 10 
9QB RU1 O5  SING N N 11 
9QB O5  H12 SING N N 12 
9QB O5  H13 SING N N 13 
# 
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 
9QB InChI            InChI                1.03  InChI=1S/3CO.ClH.2H2O.Ru/c3*1-2;;;;/h;;;1H;2*1H2;/q3*+1;;;;+3/p-1 
9QB InChIKey         InChI                1.03  DTTSLSCOLQLXGC-UHFFFAOYSA-M                                       
9QB SMILES_CANONICAL CACTVS               3.385 "[OH2+][Ru]([OH2+])(Cl)(C#[O+])(C#[O+])C#[O+]"                    
9QB SMILES           CACTVS               3.385 "[OH2+][Ru]([OH2+])(Cl)(C#[O+])(C#[O+])C#[O+]"                    
9QB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(#[O+])[Ru](C#[O+])(C#[O+])([OH2+])([OH2+])Cl"                  
9QB SMILES           "OpenEye OEToolkits" 2.0.6 "C(#[O+])[Ru](C#[O+])(C#[O+])([OH2+])([OH2+])Cl"                  
# 
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 
9QB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)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 
9QB "Create component" 2017-06-27 EBI  
9QB "Initial release"  2017-07-26 RCSB 
# 
