data_RU2
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_chem_comp.id                                    RU2 
_chem_comp.name                                  "pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H10 O6 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    6 
_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                        219.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RU2 
_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        5OB6 
_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 
RU2 RU  RU1 RU 0 0 N N N 15.942 -25.578 -5.957 0.144  -0.001 -0.000 RU  RU2 1  
RU2 O3  O1  O  1 1 N N N 15.166 -24.096 -7.674 0.106  0.297  -1.816 O3  RU2 2  
RU2 C2  C1  C  0 1 N N N 17.622 -24.779 -5.563 -1.686 0.016  0.041  C2  RU2 3  
RU2 O2  O2  O  1 1 N N N 18.518 -24.260 -5.362 -2.689 0.026  0.064  O2  RU2 4  
RU2 O1  O3  O  1 1 N N N 16.834 -26.965 -7.636 0.168  1.815  0.297  O1  RU2 5  
RU2 O5  O4  O  1 1 N N N 16.668 -27.019 -4.304 0.182  -0.298 1.815  O5  RU2 6  
RU2 O4  O5  O  1 1 N N N 13.799 -26.655 -6.487 1.983  -0.018 -0.041 O4  RU2 7  
RU2 H1  H1  H  0 1 N N N 14.311 -24.380 -7.976 0.730  0.971  -2.117 H1  RU2 8  
RU2 H5  H5  H  0 1 N N N 17.252 -27.718 -7.236 1.055  2.199  0.314  H5  RU2 9  
RU2 H6  H6  H  0 1 N N N 17.538 -26.763 -4.020 0.205  -1.233 2.060  H6  RU2 10 
RU2 H7  H7  H  0 1 N N N 13.685 -27.422 -5.938 2.388  0.846  0.118  H7  RU2 11 
RU2 H10 H10 H  0 1 N N N 16.135 -27.258 -8.209 -0.465 2.310  -0.242 H10 RU2 12 
RU2 H11 H11 H  0 1 N N N 13.090 -26.043 -6.328 2.382  -0.739 0.465  H11 RU2 13 
RU2 H9  H9  H  0 1 N N N 15.102 -23.214 -7.326 0.113  -0.512 -2.347 H9  RU2 14 
RU2 H8  H8  H  0 1 N N N 16.070 -26.982 -3.567 0.822  0.249  2.290  H8  RU2 15 
RU2 O6  O6  O  1 1 N Y N ?      ?       ?      0.120  -1.816 -0.297 O6  RU2 16 
RU2 H2  H2  H  0 1 N N N ?      ?       ?      -0.522 -2.098 -0.963 H2  RU2 17 
RU2 H3  H3  H  0 1 N N N ?      ?       ?      0.998  -2.208 -0.406 H3  RU2 18 
# 
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 
RU2 RU O3  SING N N 1  
RU2 RU C2  SING N N 2  
RU2 RU O1  SING N N 3  
RU2 RU O5  SING N N 4  
RU2 C2 O2  TRIP N N 5  
RU2 RU O4  SING N N 6  
RU2 O3 H1  SING N N 7  
RU2 O1 H5  SING N N 8  
RU2 O5 H6  SING N N 9  
RU2 O4 H7  SING N N 10 
RU2 O1 H10 SING N N 11 
RU2 O4 H11 SING N N 12 
RU2 O3 H9  SING N N 13 
RU2 O5 H8  SING N N 14 
RU2 RU O6  SING N N 15 
RU2 O6 H2  SING N N 16 
RU2 O6 H3  SING N N 17 
# 
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 
RU2 InChI            InChI                1.03  InChI=1S/CO.5H2O.Ru/c1-2;;;;;;/h;5*1H2;/q+1;;;;;;+5  
RU2 InChIKey         InChI                1.03  XGGVDGPXQXWURT-UHFFFAOYSA-N                          
RU2 SMILES_CANONICAL CACTVS               3.385 "[OH2+][Ru]([OH2+])([OH2+])([OH2+])([OH2+])C#[O+]"   
RU2 SMILES           CACTVS               3.385 "[OH2+][Ru]([OH2+])([OH2+])([OH2+])([OH2+])C#[O+]"   
RU2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(#[O+])[Ru]([OH2+])([OH2+])([OH2+])([OH2+])[OH2+]" 
RU2 SMILES           "OpenEye OEToolkits" 2.0.6 "C(#[O+])[Ru]([OH2+])([OH2+])([OH2+])([OH2+])[OH2+]" 
# 
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 
RU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "pentakis(oxidaniumyl)-(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 
RU2 "Create component" 2017-06-27 EBI  
RU2 "Initial release"  2017-07-26 RCSB 
#