data_ZWO # _chem_comp.id ZWO _chem_comp.name "Ru2(DPhF)(CO3)3" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 N2 O9 Ru2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2023-07-07 _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 577.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 8PH6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm ? _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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 ZWO N1 N1 N 0 1 N N N N N N -19.104 -19.066 -2.122 -18.834 -19.050 -2.537 N1 ZWO 1 ZWO C5 C1 C 0 1 N N N N N N -18.960 -15.636 -0.777 -19.195 -15.702 -1.370 C5 ZWO 2 ZWO RU1 RU1 RU ? 0 N N N N N N -19.610 -18.474 -0.222 -19.197 -18.435 -0.947 RU1 ZWO 3 ZWO RU2 RU2 RU ? 0 N N N N N N -21.384 -17.313 -1.007 -21.150 -17.616 -1.795 RU2 ZWO 4 ZWO O6 O1 O -1 1 N N N N N N -20.188 -15.669 -1.137 -20.315 -15.801 -1.979 O6 ZWO 5 ZWO O1 O2 O -1 1 N N N N N N -20.782 -20.138 -0.060 -20.239 -20.252 -0.490 O1 ZWO 6 ZWO O2 O3 O -1 1 N N N N N N -22.625 -18.904 -0.777 -21.950 -19.454 -1.670 O2 ZWO 7 ZWO O5 O4 O -1 1 N N N N N N -18.468 -16.777 -0.333 -18.320 -16.628 -1.472 O5 ZWO 8 ZWO O3 O5 O -1 1 N N N N N N -20.205 -18.039 1.705 -19.695 -17.604 0.913 O3 ZWO 9 ZWO O4 O6 O -1 1 N N N N N N -21.874 -16.723 0.909 -21.716 -17.141 0.089 O4 ZWO 10 ZWO N2 N2 N -1 1 N N N N N N -20.880 -17.869 -2.903 -20.768 -17.938 -3.320 N2 ZWO 11 ZWO C1 C2 C 0 1 N N N N N N -22.039 -19.955 -0.362 -21.494 -20.203 -0.737 C1 ZWO 12 ZWO C7 C3 C 0 1 N N N N N N -19.785 -18.590 -3.132 -19.612 -18.599 -3.539 C7 ZWO 13 ZWO C3 C4 C 0 1 N N N N N N -21.132 -17.120 1.889 -20.950 -17.421 1.079 C3 ZWO 14 ZWO O8 O7 O 0 1 N N N N N N -22.980 -21.056 -0.324 -22.301 -20.908 -0.043 O8 ZWO 15 ZWO C20 C5 C 0 1 Y N N N N N -21.050 -16.767 -5.076 -21.468 -17.329 -5.637 C20 ZWO 16 ZWO C9 C6 C 0 1 Y N N N N N -17.619 -20.980 -1.957 -17.059 -20.198 -1.376 C9 ZWO 17 ZWO C10 C7 C 0 1 Y N N N N N -16.448 -21.652 -2.212 -15.877 -20.916 -1.347 C10 ZWO 18 ZWO C15 C8 C 0 1 Y N N N N N -21.617 -17.526 -4.054 -21.689 -17.379 -4.261 C15 ZWO 19 ZWO C8 C9 C 0 1 Y N N N N N -17.871 -19.761 -2.472 -17.608 -19.783 -2.585 C8 ZWO 20 ZWO O7 O8 O 0 1 N N N N N N -18.362 -14.544 -0.826 -18.949 -14.673 -0.655 O7 ZWO 21 ZWO C13 C10 C 0 1 Y N N N N N -16.902 -19.196 -3.370 -16.936 -20.119 -3.759 C13 ZWO 22 ZWO C16 C11 C 0 1 Y N N N N N -22.971 -17.841 -4.165 -22.893 -16.877 -3.777 C16 ZWO 23 ZWO C17 C12 C 0 1 Y N N N N N -23.676 -17.486 -5.289 -23.828 -16.329 -4.636 C17 ZWO 24 ZWO C11 C13 C 0 1 Y N N N N N -15.521 -21.116 -3.077 -15.225 -21.234 -2.512 C11 ZWO 25 ZWO C12 C14 C 0 1 Y N N N N N -15.753 -19.869 -3.663 -15.754 -20.835 -3.715 C12 ZWO 26 ZWO O9 O9 O 0 1 N N N N N N -21.307 -16.624 3.016 -21.448 -17.517 2.251 O9 ZWO 27 ZWO C18 C15 C 0 1 Y N N N N N -23.110 -16.775 -6.325 -23.590 -16.279 -5.987 C18 ZWO 28 ZWO C19 C16 C 0 1 Y N N N N N -21.794 -16.386 -6.210 -22.411 -16.777 -6.485 C19 ZWO 29 ZWO H1 H1 H 0 1 N N N N N N -19.461 -18.781 -4.145 -19.342 -18.758 -4.429 H1 ZWO 30 ZWO H3 H3 H 0 1 N N N N N N -20.016 -16.464 -4.997 -20.665 -17.661 -5.995 H3 ZWO 31 ZWO H4 H4 H 0 1 N N N N N N -18.361 -21.444 -1.324 -17.495 -19.990 -0.570 H4 ZWO 32 ZWO H5 H5 H 0 1 N N N N N N -16.255 -22.601 -1.734 -15.518 -21.188 -0.518 H5 ZWO 33 ZWO H6 H6 H 0 1 N N N N N N -17.085 -18.230 -3.817 -17.283 -19.852 -4.591 H6 ZWO 34 ZWO H7 H7 H 0 1 N N N N N N -23.468 -18.367 -3.363 -23.073 -16.903 -2.854 H7 ZWO 35 ZWO H8 H8 H 0 1 N N N N N N -24.714 -17.775 -5.364 -24.637 -15.989 -4.289 H8 ZWO 36 ZWO H9 H9 H 0 1 N N N N N N -14.615 -21.659 -3.303 -14.418 -21.723 -2.487 H9 ZWO 37 ZWO H10 H10 H 0 1 N N N N N N -15.029 -19.442 -4.342 -15.310 -21.050 -4.518 H10 ZWO 38 ZWO H11 H11 H 0 1 N N N N N N -23.685 -16.529 -7.206 -24.231 -15.905 -6.569 H11 ZWO 39 ZWO H12 H12 H 0 1 N N N N N N -21.334 -15.792 -6.986 -22.241 -16.745 -7.412 H12 ZWO 40 # 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 ZWO C18 C19 DOUB Y N 1 N N ZWO C18 C17 SING Y N 2 N N ZWO C19 C20 SING Y N 3 N N ZWO C17 C16 DOUB Y N 4 N N ZWO C20 C15 DOUB Y N 5 N N ZWO C16 C15 SING Y N 6 N N ZWO C15 N2 SING N N 7 N N ZWO C12 C13 DOUB Y N 8 N N ZWO C12 C11 SING Y N 9 N N ZWO C13 C8 SING Y N 10 N N ZWO C7 N2 SING N N 11 N N ZWO C7 N1 DOUB N N 12 N N ZWO C11 C10 DOUB Y N 13 N N ZWO N2 RU2 SING N N 14 Y N ZWO C8 N1 SING N N 15 N N ZWO C8 C9 DOUB Y N 16 N N ZWO C10 C9 SING Y N 17 N N ZWO N1 RU1 SING N N 18 Y N ZWO O6 RU2 SING N N 19 Y N ZWO O6 C5 SING N N 20 N N ZWO RU2 O2 SING N N 21 Y N ZWO RU2 RU1 SING N N 22 Y N ZWO RU2 O4 SING N N 23 Y N ZWO O7 C5 DOUB N N 24 N N ZWO C5 O5 SING N N 25 N N ZWO O2 C1 SING N N 26 N N ZWO C1 O8 DOUB N N 27 N N ZWO C1 O1 SING N N 28 N N ZWO O5 RU1 SING N N 29 Y N ZWO RU1 O1 SING N N 30 Y N ZWO RU1 O3 SING N N 31 Y N ZWO O4 C3 SING N N 32 N N ZWO O3 C3 SING N N 33 N N ZWO C3 O9 DOUB N N 34 N N ZWO C7 H1 SING N N 35 N N ZWO C20 H3 SING N N 36 N N ZWO C9 H4 SING N N 37 N N ZWO C10 H5 SING N N 38 N N ZWO C13 H6 SING N N 39 N N ZWO C16 H7 SING N N 40 N N ZWO C17 H8 SING N N 41 N N ZWO C11 H9 SING N N 42 N N ZWO C12 H10 SING N N 43 N N ZWO C18 H11 SING N N 44 N N ZWO C19 H12 SING N N 45 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 ZWO InChI InChI 1.06 "InChI=1S/C13H11N2.3CH2O3.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;3*2-1(3)4;;/h1-11H;3*(H2,2,3,4);;/q-1;;;;+3;+4/p-6" ZWO InChIKey InChI 1.06 YJUNPPYBRZKKCK-UHFFFAOYSA-H ZWO SMILES_CANONICAL CACTVS 3.385 "O=C1O[Ru]2OC(=O)O[Ru](O1)(OC(=O)O2)N(C=Nc3ccccc3)c4ccccc4" ZWO SMILES CACTVS 3.385 "O=C1O[Ru]2OC(=O)O[Ru](O1)(OC(=O)O2)N(C=Nc3ccccc3)c4ccccc4" ZWO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[N]2=CN([Ru]345[Ru]2(OC(=O)O3)(OC(=O)O4)OC(=O)O5)c6ccccc6" ZWO SMILES "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[N]2=CN([Ru]345[Ru]2(OC(=O)O3)(OC(=O)O4)OC(=O)O5)c6ccccc6" # _pdbx_chem_comp_identifier.comp_id ZWO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 3.1.0.0 _pdbx_chem_comp_identifier.identifier "12,14-diphenyl-2,4,6,8,9,11-hexaoxa-12$l^{4},14-diaza-1$l^{5},5$l^{5}-diruthenatetracyclo[3.3.3.3^{1,5}.0^{1,5}]tetradec-12-ene-3,7,10-trione" # 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 ZWO RU1 4 "square plane" "square planar" SPL FindGeo 8PH6 1 ZWO RU1 4 square-planar "square planar" SPL MetalCoord 8PH6 2 ZWO RU2 5 "square pyramid" "square pyramidal" SPY FindGeo 8PH6 2 ZWO RU2 5 square-pyramid "square pyramidal" SQP MetalCoord 8PH6 # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 ZWO RU1 "@SPL{Ru,N,O,O,O}" MetalCoord 8PH6 2 2 ZWO RU2 "@SQP{Ru,N,O,O,O,O}" MetalCoord 8PH6 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZWO "Create component" 2023-07-07 PDBE ZWO "Modify name" 2023-07-07 PDBE ZWO "Initial release" 2023-09-13 RCSB ZWO "Other modification" 2026-07-08 RCSB ZWO "Other modification" 2026-07-17 RCSB ZWO "Other modification" 2026-07-31 RCSB #