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 ? _chem_comp.pdbx_initial_date 2017-06-27 _chem_comp.pdbx_modified_date 2026-07-31 _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 MetalCoord _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 _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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 9QB C3 C1 C -1 1 N Y N N N N 10.879 -9.057 -4.320 -0.323 -1.353 1.189 C3 9QB 1 9QB RU1 RU1 RU ? 0 N N N N N N 9.084 -9.691 -4.487 0.170 -0.001 -0.081 RU1 9QB 2 9QB C1 C2 C -1 1 N N N N N N 9.557 -10.961 -5.695 -0.182 1.358 1.229 C1 9QB 3 9QB C2 C3 C -1 1 N N N N N N 8.600 -8.822 -6.059 -1.652 0.102 -0.678 C2 9QB 4 9QB O1 O1 O 1 1 N N N N N N 9.907 -11.687 -6.377 -0.406 2.222 2.061 O1 9QB 5 9QB O2 O2 O 1 1 N N N N N N 8.323 -8.343 -6.987 -2.809 0.168 -1.057 O2 9QB 6 9QB O3 O3 O 1 1 N Y N N N N 11.896 -8.774 -4.259 -0.636 -2.212 1.997 O3 9QB 7 9QB O4 O4 O 0 1 N N N N N N 8.545 -8.101 -2.900 0.709 1.479 -1.471 O4 9QB 8 9QB CL1 CL1 CL -1 0 N N N N N N 7.169 -10.148 -4.813 2.429 -0.128 0.659 CL1 9QB 9 9QB H10 H10 H 0 1 N N N N N N 8.751 -8.434 -2.035 0.090 1.552 -2.067 H10 9QB 10 9QB H11 H11 H 0 1 N N N N N N 9.045 -7.310 -3.062 1.432 1.241 -1.878 H11 9QB 11 9QB O5 O5 O 0 1 N Y N N N N ? ? ? 0.556 -1.487 -1.514 O5 9QB 12 9QB H12 H12 H 0 1 N N N N N N ? ? ? -0.089 -1.508 -2.087 H12 9QB 13 9QB H13 H13 H 0 1 N N N N N N ? ? ? 1.278 -1.291 -1.944 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag 9QB O2 C2 TRIP N N 1 N N 9QB O1 C1 TRIP N N 2 N N 9QB C2 RU1 SING N N 3 Y N 9QB C1 RU1 SING N N 4 Y N 9QB CL1 RU1 SING N N 5 Y N 9QB RU1 C3 SING N N 6 Y N 9QB RU1 O4 SING N N 7 Y N 9QB C3 O3 TRIP N N 8 N N 9QB O4 H10 SING N N 9 N N 9QB O4 H11 SING N N 10 N N 9QB RU1 O5 SING N N 11 Y N 9QB O5 H12 SING N N 12 N N 9QB O5 H13 SING N N 13 N N # 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" # _pdbx_chem_comp_identifier.comp_id 9QB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 9QB RU1 6 octahedron octahedral OCT FindGeo 5OB8 1 9QB RU1 6 octahedral octahedral OCT MetalCoord 5OB7 # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id 9QB _pdbx_chem_comp_atom_coordination_sphere.atom_id RU1 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Ru,C,C,Cl,N,C,O}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 5OB7 # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id 9QB _pdbx_chem_comp_pcm.modified_residue_id HIS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Metal coordination" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom RU1 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom NE2 _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? _pdbx_chem_comp_pcm.position "Amino-acid side chain" # 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 9QB "Modify leaving atom flag" 2025-11-11 RCSB 9QB "Other modification" 2026-07-17 RCSB 9QB "Other modification" 2026-07-31 RCSB #