data_RU0 # _chem_comp.id RU0 _chem_comp.name "Tetrakis(acetato)chloridodiruthenium(II,III)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 Cl2 O8 Ru2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-11 _chem_comp.pdbx_modified_date 2014-06-13 _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 509.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RU0 _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 Y _chem_comp.pdbx_model_coordinates_db_code ? _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 RU0 C1 C1 C 0 1 N Y N -34.848 -5.200 -20.934 ? ? ? C1 RU0 1 RU0 O1 O1 O 0 1 N Y N -34.638 -5.349 -22.177 ? ? ? O1 RU0 2 RU0 RU1 RU1 RU 0 0 N N N -33.983 -3.837 -23.357 ? ? ? RU1 RU0 3 RU0 C2 C2 C 0 1 N Y N -31.384 -3.343 -22.391 ? ? ? C2 RU0 4 RU0 O2 O2 O 0 1 N Y N -32.123 -2.952 -21.470 ? ? ? O2 RU0 5 RU0 RU2 RU2 RU 0 0 N N N -34.085 -2.516 -21.460 ? ? ? RU2 RU0 6 RU0 C3 C3 C 0 1 N Y N -36.572 -2.591 -22.442 ? ? ? C3 RU0 7 RU0 O3 O3 O 0 1 N Y N -36.060 -2.068 -21.405 ? ? ? O3 RU0 8 RU0 O11 O11 O 0 1 N Y N -34.594 -4.124 -20.364 ? ? ? O11 RU0 9 RU0 C20 C20 C 0 1 N Y N -29.902 -3.150 -22.466 ? ? ? C20 RU0 10 RU0 O22 O22 O 0 1 N Y N -31.994 -3.943 -23.274 ? ? ? O22 RU0 11 RU0 C30 C30 C 0 1 N Y N -38.041 -2.862 -22.636 ? ? ? C30 RU0 12 RU0 O33 O33 O 0 1 N Y N -35.760 -2.904 -23.326 ? ? ? O33 RU0 13 RU0 C6 C6 C 0 1 N Y N -35.487 -6.248 -20.004 ? ? ? C6 RU0 14 RU0 O7 O7 O 0 1 N Y N -33.559 -2.409 -24.422 ? ? ? O7 RU0 15 RU0 O8 O8 O 0 1 N Y N -33.606 -1.049 -22.290 ? ? ? O8 RU0 16 RU0 C7 C7 C 0 1 N Y N -33.307 -0.968 -23.903 ? ? ? C7 RU0 17 RU0 C8 C8 C 0 1 N Y N -32.862 0.452 -24.992 ? ? ? C8 RU0 18 RU0 H1 H1 H 0 1 N Y N -35.595 -5.826 -18.994 ? ? ? H1 RU0 19 RU0 H2 H2 H 0 1 N Y N -36.478 -6.527 -20.392 ? ? ? H2 RU0 20 RU0 H3 H3 H 0 1 N Y N -34.845 -7.140 -19.962 ? ? ? H3 RU0 21 RU0 H20 H20 H 0 1 N Y N -29.557 -2.604 -21.575 ? ? ? H20 RU0 22 RU0 H20A H20A H 0 0 N Y N -29.406 -4.131 -22.509 ? ? ? H20A RU0 23 RU0 H9 H9 H 0 1 N Y N -29.653 -2.573 -23.369 ? ? ? H9 RU0 24 RU0 H30 H30 H 0 1 N Y N -38.595 -2.537 -21.743 ? ? ? H30 RU0 25 RU0 H30A H30A H 0 0 N Y N -38.403 -2.307 -23.514 ? ? ? H30A RU0 26 RU0 H12 H12 H 0 1 N Y N -38.197 -3.939 -22.793 ? ? ? H12 RU0 27 RU0 CL1 CL1 CL 0 0 N Y N -34.409 -0.726 -19.377 ? ? ? CL1 RU0 28 RU0 CL2 CL2 CL 0 0 N Y N -33.911 -5.460 -25.509 ? ? ? CL2 RU0 29 RU0 H4 H4 H 0 1 N Y N -32.808 0.111 -26.036 ? ? ? H4 RU0 30 RU0 H5 H5 H 0 1 N Y N -33.627 1.237 -24.902 ? ? ? H5 RU0 31 RU0 H6 H6 H 0 1 N Y N -31.885 0.855 -24.687 ? ? ? H6 RU0 32 # # 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 RU0 C1 O11 DOUB N N 1 RU0 C1 C6 SING N N 2 RU0 O1 C1 SING N N 3 RU0 RU1 O1 SING N N 4 RU0 RU1 O33 SING N N 5 RU0 RU1 O22 SING N N 6 RU0 RU1 RU2 DOUB N N 7 RU0 RU1 O7 SING N N 8 RU0 RU1 CL2 SING N N 9 RU0 C2 O2 SING N N 10 RU0 O2 RU2 SING N N 11 RU0 RU2 O3 SING N N 12 RU0 RU2 O11 SING N N 13 RU0 RU2 O8 SING N N 14 RU0 RU2 CL1 SING N N 15 RU0 C3 O3 DOUB N N 16 RU0 C20 C2 SING N N 17 RU0 C20 H20 SING N N 18 RU0 C20 H20A SING N N 19 RU0 C20 H9 SING N N 20 RU0 O22 C2 DOUB N N 21 RU0 C30 C3 SING N N 22 RU0 C30 H30 SING N N 23 RU0 C30 H30A SING N N 24 RU0 C30 H12 SING N N 25 RU0 O33 C3 SING N N 26 RU0 C6 H1 SING N N 27 RU0 C6 H2 SING N N 28 RU0 C6 H3 SING N N 29 RU0 O7 C7 DOUB N N 30 RU0 O8 C7 SING N N 31 RU0 C7 C8 SING N N 32 RU0 C8 H4 SING N N 33 RU0 C8 H5 SING N N 34 RU0 C8 H6 SING N N 35 # # 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 RU0 SMILES ACDLabs 12.01 "Cl[Ru]2314oc(o[Ru]4(Cl)(oc(o1)C)(oc(o2)C)oc(o3)C)C" RU0 InChI InChI 1.03 "InChI=1S/4C2H4O2.2ClH.2Ru/c4*1-2(3)4;;;;/h4*1H3,(H,3,4);2*1H;;/q;;;;;;2*+3/p-6" RU0 InChIKey InChI 1.03 VJFVKLYKWCORIY-UHFFFAOYSA-H RU0 SMILES_CANONICAL CACTVS 3.370 "CC1=O|[Ru]|234(Cl)|O=C(C)O[Ru]|2(Cl)(|O=C(C)O3)(|O=C(C)O4)O1" RU0 SMILES CACTVS 3.370 "CC1=O|[Ru]|234(Cl)|O=C(C)O[Ru]|2(Cl)(|O=C(C)O3)(|O=C(C)O4)O1" RU0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=O[Ru]234(=[Ru](O1)(O=C(O2)C)(O=C(O3)C)(OC(=O4)C)Cl)Cl" RU0 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=O[Ru]234(=[Ru](O1)(O=C(O2)C)(O=C(O3)C)(OC(=O4)C)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id RU0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "bis(mu-acetato-kappaO:kappaO')[bis(mu-acetato-kappaO':kappaO)]dichlorodiruthenium(Ru-Ru)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RU0 "Create component" 2014-03-11 RCSB RU0 "Initial release" 2014-06-18 RCSB ##