data_9Q8 # _chem_comp.id 9Q8 _chem_comp.name "tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H3 O6 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2017-06-26 _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 236.122 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9Q8 _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 RCSB # 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 9Q8 O1 O1 O 1 1 N N N 8.208 -8.112 -6.612 0.028 -2.680 0.108 O1 9Q8 1 9Q8 C1 C1 C 0 1 N N N 8.310 -8.825 -5.874 0.017 -1.678 0.066 C1 9Q8 2 9Q8 RU RU1 RU 0 0 N N N 8.442 -10.100 -4.583 -0.004 0.151 -0.009 RU 9Q8 3 9Q8 C2 C2 C 0 1 N N N 6.777 -10.485 -4.955 1.826 0.172 -0.006 C2 9Q8 4 9Q8 O2 O2 O 1 1 N N N 5.829 -10.731 -5.129 2.829 0.183 -0.004 O2 9Q8 5 9Q8 C3 C3 C 0 1 N N N 8.833 -11.153 -5.899 -1.834 0.130 -0.012 C3 9Q8 6 9Q8 O3 O3 O 1 1 N N N 9.126 -11.783 -6.648 -2.838 0.118 -0.013 O3 9Q8 7 9Q8 O5 O4 O 0 1 N N N 7.938 -8.630 -2.851 -0.008 0.226 1.830 O5 9Q8 8 9Q8 O4 O5 O 0 1 N N N 10.613 -9.581 -4.069 -0.025 1.989 -0.085 O4 9Q8 9 9Q8 O6 O6 O 0 1 N N N ? ? ? -0.001 0.075 -1.847 O6 9Q8 10 9Q8 H1 H1 H 0 1 N N N 7.584 -9.116 -2.115 0.609 0.874 2.198 H1 9Q8 11 9Q8 H2 H2 H 0 1 N N N ? ? ? 0.632 -0.558 -2.214 H2 9Q8 12 9Q8 H3 H3 H 0 1 N N N 10.630 -8.981 -3.333 -0.656 2.400 0.522 H3 9Q8 13 # 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 9Q8 O3 C3 TRIP N N 1 9Q8 O1 C1 TRIP N N 2 9Q8 C3 RU SING N N 3 9Q8 C1 RU SING N N 4 9Q8 O2 C2 TRIP N N 5 9Q8 C2 RU SING N N 6 9Q8 RU O4 SING N N 7 9Q8 RU O5 SING N N 8 9Q8 RU O6 SING N N 9 9Q8 O5 H1 SING N N 10 9Q8 O6 H2 SING N N 11 9Q8 O4 H3 SING N N 12 # 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 9Q8 InChI InChI 1.03 InChI=1S/3CO.3H2O.Ru/c3*1-2;;;;/h;;;3*1H2;/q3*+1;;;;+3/p-3 9Q8 InChIKey InChI 1.03 CSTVJYAZRLCYQF-UHFFFAOYSA-K 9Q8 SMILES_CANONICAL CACTVS 3.385 "O[Ru](O)(O)(C#[O+])(C#[O+])C#[O+]" 9Q8 SMILES CACTVS 3.385 "O[Ru](O)(O)(C#[O+])(C#[O+])C#[O+]" 9Q8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(#[O+])[Ru](C#[O+])(C#[O+])(O)(O)O" 9Q8 SMILES "OpenEye OEToolkits" 2.0.6 "C(#[O+])[Ru](C#[O+])(C#[O+])(O)(O)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 9Q8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "tris(oxidaniumylidynemethyl)-tris(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 9Q8 "Create component" 2017-06-26 RCSB 9Q8 "Other modification" 2017-06-26 EBI 9Q8 "Initial release" 2017-07-26 RCSB #