data_RU1
# 
_chem_comp.id                                    RU1 
_chem_comp.name                                  "bis(oxidaniumylidynemethyl)ruthenium(2+)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 O2 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    4 
_chem_comp.pdbx_initial_date                     2014-07-02 
_chem_comp.pdbx_modified_date                    2014-12-26 
_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                        157.090 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RU1 
_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        3WVW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
RU1 O1 O1 O  1 1 N N N 16.932 -7.906 36.087 -2.993 -0.000 -0.000 O1 RU1 1 
RU1 C1 C1 C  0 1 N N N 17.615 -7.418 36.960 -1.990 -0.000 -0.000 C1 RU1 2 
RU1 RU RU RU 2 0 N N N 18.633 -6.483 38.355 0.000  0.000  0.000  RU RU1 3 
RU1 C2 C2 C  0 1 N N N 17.765 -7.537 39.843 1.990  0.000  0.000  C2 RU1 4 
RU1 O2 O2 O  1 1 N N N 17.253 -8.044 40.726 2.993  -0.000 -0.000 O2 RU1 5 
# 
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 
RU1 O1 C1 TRIP N N 1 
RU1 C1 RU SING N N 2 
RU1 RU C2 SING N N 3 
RU1 C2 O2 TRIP N N 4 
# 
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 
RU1 SMILES           ACDLabs              12.01 "[O+]#C[Ru+2]C#[O+]"             
RU1 InChI            InChI                1.03  InChI=1S/2CO.Ru/c2*1-2;/q2*+1;+2 
RU1 InChIKey         InChI                1.03  HLYOBVRGNSSECA-UHFFFAOYSA-N      
RU1 SMILES_CANONICAL CACTVS               3.385 "[O+]#C[Ru++]C#[O+]"             
RU1 SMILES           CACTVS               3.385 "[O+]#C[Ru++]C#[O+]"             
RU1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(#[O+])[Ru+2]C#[O+]"           
RU1 SMILES           "OpenEye OEToolkits" 1.7.6 "C(#[O+])[Ru+2]C#[O+]"           
# 
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 
RU1 "SYSTEMATIC NAME" ACDLabs              12.01 "dicarbonylruthenium(4+)"                  
RU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "bis(oxidaniumylidynemethyl)ruthenium(2+)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RU1 "Create component" 2014-07-02 PDBJ 
RU1 "Initial release"  2014-12-31 RCSB 
# 
