data_0H2 # _chem_comp.id 0H2 _chem_comp.name "[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N3 O2 Ru S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2012-01-17 _chem_comp.pdbx_modified_date 2026-09-16 _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 562.714 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0H2 _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 4DAW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm ? # 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 0H2 O47 O47 O 0 1 N N N N N N 16.800 35.747 -12.702 2.818 -0.341 4.529 O47 0H2 1 0H2 C45 C45 C 0 1 N N N N N N 15.616 35.254 -12.697 2.974 -0.543 3.339 C45 0H2 2 0H2 C26 C26 C 0 1 Y N N N N N 14.901 35.032 -13.870 1.929 -0.438 2.272 C26 0H2 3 0H2 N46 N46 N 0 1 N N N N N N 14.959 34.921 -11.558 4.166 -0.909 2.742 N46 0H2 4 0H2 C27 C27 C 0 1 N N N N N N 13.789 34.472 -12.060 3.982 -1.056 1.379 C27 0H2 5 0H2 O28 O28 O 0 1 N N N N N N 12.657 33.957 -11.271 4.847 -1.376 0.584 O28 0H2 6 0H2 C29 C29 C 0 1 Y N N N N N 13.701 34.510 -13.430 2.550 -0.754 1.067 C29 0H2 7 0H2 C30 C30 C 0 1 Y N N N N N 12.694 34.132 -14.291 1.821 -0.743 -0.108 C30 0H2 8 0H2 C32 C32 C -1 1 Y N N N N N 12.956 34.340 -15.634 0.478 -0.397 -0.081 C32 0H2 9 0H2 C34 C34 C 0 1 Y N N N N N 14.165 34.850 -16.134 -0.168 -0.104 1.120 C34 0H2 10 0H2 C25 C25 C 0 1 Y N N N N N 15.168 35.219 -15.227 0.587 -0.109 2.296 C25 0H2 11 0H2 C35 C35 C 0 1 Y N N N N N 14.323 35.001 -17.632 -1.614 0.243 0.989 C35 0H2 12 0H2 N49 N49 N 0 1 Y N N N N N 13.307 34.629 -18.448 -2.057 0.395 -0.275 N49 0H2 13 0H2 C40 C40 C 0 1 Y N N N N N 13.387 34.727 -19.791 -3.353 0.692 -0.456 C40 0H2 14 0H2 C39 C39 C 0 1 Y N N N N N 14.543 35.245 -20.386 -4.250 0.846 0.573 C39 0H2 15 0H2 C38 C38 C 0 1 Y N N N N N 15.606 35.645 -19.580 -3.803 0.683 1.859 C38 0H2 16 0H2 C37 C37 C 0 1 Y N N N N N 15.498 35.518 -18.191 -2.476 0.373 2.079 C37 0H2 17 0H2 RU1 RU1 RU ? 0 N N N N N N 11.594 33.793 -17.370 -0.570 0.314 -1.774 RU1 0H2 18 0H2 N23 N23 N -1 1 N N N N N N 10.490 35.622 -17.566 0.163 2.202 -1.221 N23 0H2 19 0H2 C24 C24 C 0 1 N N N N N N 9.438 36.491 -17.703 0.590 3.235 -0.903 C24 0H2 20 0H2 S44 S44 S 0 1 N N N N N N 8.192 37.449 -17.824 1.190 4.678 -0.456 S44 0H2 21 0H2 S2 S2 S 0 1 N N N N N N 10.422 33.011 -19.248 -1.748 1.238 -3.517 S2 0H2 22 0H2 C7 C7 C 0 1 N N N N N N 9.192 32.146 -18.511 -0.599 1.810 -4.809 C7 0H2 23 0H2 C8 C8 C 0 1 N N N N N N 8.639 32.836 -17.267 0.826 1.410 -4.596 C8 0H2 24 0H2 S9 S9 S 0 1 N N N N N N 9.854 32.817 -15.989 1.056 0.083 -3.378 S9 0H2 25 0H2 C10 C10 C 0 1 N N N N N N 10.416 31.135 -15.931 0.740 -1.440 -4.323 C10 0H2 26 0H2 C6 C6 C 0 1 N N N N N N 11.942 31.008 -15.899 -0.165 -2.421 -3.644 C6 0H2 27 0H2 S5 S5 S 0 1 N N N N N N 12.777 31.685 -17.302 -1.367 -1.692 -2.490 S5 0H2 28 0H2 C4 C4 C 0 1 N N N N N N 11.973 30.912 -18.672 -2.810 -1.353 -3.544 C4 0H2 29 0H2 C3 C3 C 0 1 N N N N N N 11.625 31.957 -19.734 -2.766 -0.056 -4.294 C3 0H2 30 0H2 H1 H1 H 0 1 N N N N N N 15.259 34.989 -10.607 4.927 -1.029 3.165 H1 0H2 31 0H2 H2 H2 H 0 1 N N N N N N 11.766 33.704 -13.943 2.254 -0.957 -0.914 H2 0H2 32 0H2 H3 H3 H 0 1 N N N N N N 16.108 35.631 -15.564 0.176 0.101 3.106 H3 0H2 33 0H2 H4 H4 H 0 1 N N N N N N 12.560 34.406 -20.407 -3.662 0.804 -1.337 H4 0H2 34 0H2 H5 H5 H 0 1 N N N N N N 14.610 35.334 -21.460 -5.152 1.057 0.398 H5 0H2 35 0H2 H6 H6 H 0 1 N N N N N N 16.504 36.049 -20.023 -4.395 0.781 2.586 H6 0H2 36 0H2 H7 H7 H 0 1 N N N N N N 16.317 35.817 -17.553 -2.157 0.260 2.957 H7 0H2 37 0H2 H12 H12 H 0 1 N N N N N N 8.373 32.017 -19.234 -0.642 2.786 -4.852 H12 0H2 38 0H2 H13 H13 H 0 1 N N N N N N 9.583 31.160 -18.220 -0.898 1.466 -5.674 H13 0H2 39 0H2 H14 H14 H 0 1 N N N N N N 8.380 33.877 -17.511 1.332 2.193 -4.302 H14 0H2 40 0H2 H15 H15 H 0 1 N N N N N N 7.739 32.305 -16.924 1.202 1.116 -5.450 H15 0H2 41 0H2 H16 H16 H 0 1 N N N N N N 10.007 30.661 -15.027 1.596 -1.877 -4.503 H16 0H2 42 0H2 H17 H17 H 0 1 N N N N N N 10.040 30.610 -16.822 0.343 -1.201 -5.185 H17 0H2 43 0H2 H18 H18 H 0 1 N N N N N N 12.194 29.939 -15.835 -0.653 -2.921 -4.329 H18 0H2 44 0H2 H19 H19 H 0 1 N N N N N N 12.309 31.526 -15.001 0.388 -3.061 -3.152 H19 0H2 45 0H2 H20 H20 H 0 1 N N N N N N 11.050 30.425 -18.325 -2.900 -2.081 -4.191 H20 0H2 46 0H2 H21 H21 H 0 1 N N N N N N 12.644 30.158 -19.109 -3.611 -1.358 -2.983 H21 0H2 47 0H2 H22 H22 H 0 1 N N N N N N 11.287 31.435 -20.641 -2.424 -0.232 -5.192 H22 0H2 48 0H2 H23 H23 H 0 1 N N N N N N 12.530 32.540 -19.962 -3.679 0.281 -4.386 H23 0H2 49 # 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 0H2 C39 C40 DOUB Y N 1 N N 0H2 C39 C38 SING Y N 2 N N 0H2 C40 N49 SING Y N 3 N N 0H2 C3 S2 SING N N 4 N N 0H2 C3 C4 SING N N 5 N N 0H2 C38 C37 DOUB Y N 6 N N 0H2 S2 C7 SING N N 7 N N 0H2 S2 RU1 SING N N 8 Y N 0H2 C4 S5 SING N N 9 N N 0H2 C7 C8 SING N N 10 N N 0H2 N49 C35 DOUB Y N 11 N N 0H2 N49 RU1 SING N N 12 Y N 0H2 C37 C35 SING Y N 13 N N 0H2 S44 C24 DOUB N N 14 N N 0H2 C24 N23 DOUB N N 15 N N 0H2 C35 C34 SING N N 16 N N 0H2 N23 RU1 SING N N 17 Y N 0H2 RU1 S5 SING N N 18 Y N 0H2 RU1 S9 SING N N 19 Y N 0H2 RU1 C32 SING N N 20 Y N 0H2 S5 C6 SING N N 21 N N 0H2 C8 S9 SING N N 22 N N 0H2 C34 C32 DOUB Y N 23 N N 0H2 C34 C25 SING Y N 24 N N 0H2 S9 C10 SING N N 25 N N 0H2 C10 C6 SING N N 26 N N 0H2 C32 C30 SING Y N 27 N N 0H2 C25 C26 DOUB Y N 28 N N 0H2 C30 C29 DOUB Y N 29 N N 0H2 C26 C29 SING Y N 30 N N 0H2 C26 C45 SING N N 31 N N 0H2 C29 C27 SING N N 32 N N 0H2 O47 C45 DOUB N N 33 N N 0H2 C45 N46 SING N N 34 N N 0H2 C27 N46 SING N N 35 N N 0H2 C27 O28 DOUB N N 36 N N 0H2 N46 H1 SING N N 37 N N 0H2 C30 H2 SING N N 38 N N 0H2 C25 H3 SING N N 39 N N 0H2 C40 H4 SING N N 40 N N 0H2 C39 H5 SING N N 41 N N 0H2 C38 H6 SING N N 42 N N 0H2 C37 H7 SING N N 43 N N 0H2 C7 H12 SING N N 44 N N 0H2 C7 H13 SING N N 45 N N 0H2 C8 H14 SING N N 46 N N 0H2 C8 H15 SING N N 47 N N 0H2 C10 H16 SING N N 48 N N 0H2 C10 H17 SING N N 49 N N 0H2 C6 H18 SING N N 50 N N 0H2 C6 H19 SING N N 51 N N 0H2 C4 H20 SING N N 52 N N 0H2 C4 H21 SING N N 53 N N 0H2 C3 H22 SING N N 54 N N 0H2 C3 H23 SING N N 55 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 0H2 SMILES ACDLabs 12.01 "O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[Ru]576(/N=C=S)S4CCS6CCS5CC4" 0H2 InChI InChI 1.03 "InChI=1S/C13H7N2O2.C6H12S3.CNS.Ru/c16-12-9-5-4-8(7-10(9)13(17)15-12)11-3-1-2-6-14-11;1-2-8-5-6-9-4-3-7-1;2-1-3;/h1-3,5-7H,(H,15,16,17);1-6H2;;/q;;-1;+1" 0H2 InChIKey InChI 1.03 QCJZVWXEKKIDLD-UHFFFAOYSA-N 0H2 SMILES_CANONICAL CACTVS 3.370 "O=C1NC(=O)c2cc3c([Ru]|4|5(|S6CCS|4CCS|5CC6)(N=C=S)|n7ccccc37)cc12" 0H2 SMILES CACTVS 3.370 "O=C1NC(=O)c2cc3c([Ru]|4|5(|S6CCS|4CCS|5CC6)(N=C=S)|n7ccccc37)cc12" 0H2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c2c(cc3c1C4=[N]([Ru]356([S]7CC[S]5CC[S]6CC7)N=C=S)C=CC=C4)C(=O)NC2=O" 0H2 SMILES "OpenEye OEToolkits" 1.7.6 "c1c2c(cc3c1C4=[N]([Ru]356([S]7CC[S]5CC[S]6CC7)N=C=S)C=CC=C4)C(=O)NC2=O" # _pdbx_chem_comp_identifier.comp_id 0H2 _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 "[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)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 1 0H2 RU1 6 octahedron octahedral OCT FindGeo 1 0H2 RU1 6 octahedral octahedral OCT MetalCoord # _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 0H2 _pdbx_chem_comp_atom_coordination_sphere.atom_id RU1 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Ru,C,N,S,S,N,S}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0H2 "Create component" 2012-01-17 RCSB 0H2 "Other modification" 2026-07-17 RCSB 0H2 "Other modification" 2026-07-31 RCSB 0H2 "Other modification" 2026-09-16 RCSB #