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 0 _chem_comp.pdbx_initial_date 2012-01-17 _chem_comp.pdbx_modified_date 2012-03-09 _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 Corina _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 # 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 0H2 O47 O47 O 0 1 N N N 16.800 35.747 -12.702 16.800 35.747 -12.702 O47 0H2 1 0H2 C45 C45 C 0 1 N N N 15.616 35.254 -12.697 15.616 35.254 -12.697 C45 0H2 2 0H2 C26 C26 C 0 1 Y N N 14.901 35.032 -13.870 14.901 35.032 -13.870 C26 0H2 3 0H2 N46 N46 N 0 1 N N N 14.959 34.921 -11.558 14.959 34.921 -11.558 N46 0H2 4 0H2 C27 C27 C 0 1 N N N 13.789 34.472 -12.060 13.789 34.472 -12.060 C27 0H2 5 0H2 O28 O28 O 0 1 N N N 12.657 33.957 -11.271 12.657 33.957 -11.271 O28 0H2 6 0H2 C29 C29 C 0 1 Y N N 13.701 34.510 -13.430 13.701 34.510 -13.430 C29 0H2 7 0H2 C30 C30 C 0 1 Y N N 12.694 34.132 -14.291 12.694 34.132 -14.291 C30 0H2 8 0H2 C32 C32 C 0 1 Y N N 12.956 34.340 -15.634 12.956 34.340 -15.634 C32 0H2 9 0H2 C34 C34 C 0 1 Y N N 14.165 34.850 -16.134 14.165 34.850 -16.134 C34 0H2 10 0H2 C25 C25 C 0 1 Y N N 15.168 35.219 -15.227 15.168 35.219 -15.227 C25 0H2 11 0H2 C35 C35 C 0 1 Y N N 14.323 35.001 -17.632 14.323 35.001 -17.632 C35 0H2 12 0H2 N49 N49 N 0 1 Y N N 13.307 34.629 -18.448 13.307 34.629 -18.448 N49 0H2 13 0H2 C40 C40 C 0 1 Y N N 13.387 34.727 -19.791 13.387 34.727 -19.791 C40 0H2 14 0H2 C39 C39 C 0 1 Y N N 14.543 35.245 -20.386 14.543 35.245 -20.386 C39 0H2 15 0H2 C38 C38 C 0 1 Y N N 15.606 35.645 -19.580 15.606 35.645 -19.580 C38 0H2 16 0H2 C37 C37 C 0 1 Y N N 15.498 35.518 -18.191 15.498 35.518 -18.191 C37 0H2 17 0H2 RU1 RU1 RU 0 0 N N N 11.594 33.793 -17.370 11.594 33.793 -17.370 RU1 0H2 18 0H2 N23 N23 N 0 1 N N N 10.490 35.622 -17.566 10.490 35.622 -17.566 N23 0H2 19 0H2 C24 C24 C 0 1 N N N 9.438 36.491 -17.703 9.438 36.491 -17.703 C24 0H2 20 0H2 S44 S44 S 0 1 N N N 8.192 37.449 -17.824 8.192 37.449 -17.824 S44 0H2 21 0H2 S2 S2 S 0 1 N N N 10.422 33.011 -19.248 10.422 33.011 -19.248 S2 0H2 22 0H2 C7 C7 C 0 1 N N N 9.192 32.146 -18.511 9.192 32.146 -18.511 C7 0H2 23 0H2 C8 C8 C 0 1 N N N 8.639 32.836 -17.267 8.639 32.836 -17.267 C8 0H2 24 0H2 S9 S9 S 0 1 N N N 9.854 32.817 -15.989 9.854 32.817 -15.989 S9 0H2 25 0H2 C10 C10 C 0 1 N N N 10.416 31.135 -15.931 10.416 31.135 -15.931 C10 0H2 26 0H2 C6 C6 C 0 1 N N N 11.942 31.008 -15.899 11.942 31.008 -15.899 C6 0H2 27 0H2 S5 S5 S 0 1 N N N 12.777 31.685 -17.302 12.777 31.685 -17.302 S5 0H2 28 0H2 C4 C4 C 0 1 N N N 11.973 30.912 -18.672 11.973 30.912 -18.672 C4 0H2 29 0H2 C3 C3 C 0 1 N N N 11.625 31.957 -19.734 11.625 31.957 -19.734 C3 0H2 30 0H2 H1 H1 H 0 1 N N N 15.259 34.989 -10.607 15.259 34.989 -10.607 H1 0H2 31 0H2 H2 H2 H 0 1 N N N 11.766 33.704 -13.943 11.766 33.704 -13.943 H2 0H2 32 0H2 H3 H3 H 0 1 N N N 16.108 35.631 -15.564 16.108 35.631 -15.564 H3 0H2 33 0H2 H4 H4 H 0 1 N N N 12.560 34.406 -20.407 12.560 34.406 -20.407 H4 0H2 34 0H2 H5 H5 H 0 1 N N N 14.610 35.334 -21.460 14.610 35.334 -21.460 H5 0H2 35 0H2 H6 H6 H 0 1 N N N 16.504 36.049 -20.023 16.504 36.049 -20.023 H6 0H2 36 0H2 H7 H7 H 0 1 N N N 16.317 35.817 -17.553 16.317 35.817 -17.553 H7 0H2 37 0H2 H12 H12 H 0 1 N N N 8.373 32.017 -19.234 8.373 32.017 -19.234 H12 0H2 38 0H2 H13 H13 H 0 1 N N N 9.583 31.160 -18.220 9.583 31.160 -18.220 H13 0H2 39 0H2 H14 H14 H 0 1 N N N 8.380 33.877 -17.511 8.380 33.877 -17.510 H14 0H2 40 0H2 H15 H15 H 0 1 N N N 7.739 32.305 -16.924 7.739 32.305 -16.924 H15 0H2 41 0H2 H16 H16 H 0 1 N N N 10.007 30.661 -15.027 10.007 30.661 -15.027 H16 0H2 42 0H2 H17 H17 H 0 1 N N N 10.040 30.610 -16.822 10.040 30.610 -16.822 H17 0H2 43 0H2 H18 H18 H 0 1 N N N 12.194 29.939 -15.835 12.194 29.939 -15.835 H18 0H2 44 0H2 H19 H19 H 0 1 N N N 12.309 31.526 -15.001 12.309 31.526 -15.001 H19 0H2 45 0H2 H20 H20 H 0 1 N N N 11.050 30.425 -18.325 11.050 30.425 -18.325 H20 0H2 46 0H2 H21 H21 H 0 1 N N N 12.644 30.158 -19.109 12.644 30.158 -19.110 H21 0H2 47 0H2 H22 H22 H 0 1 N N N 11.287 31.435 -20.641 11.287 31.435 -20.641 H22 0H2 48 0H2 H23 H23 H 0 1 N N N 12.530 32.540 -19.962 12.530 32.540 -19.962 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 0H2 C39 C40 DOUB Y N 1 0H2 C39 C38 SING Y N 2 0H2 C40 N49 SING Y N 3 0H2 C3 S2 SING N N 4 0H2 C3 C4 SING N N 5 0H2 C38 C37 DOUB Y N 6 0H2 S2 C7 SING N N 7 0H2 S2 RU1 SING N N 8 0H2 C4 S5 SING N N 9 0H2 C7 C8 SING N N 10 0H2 N49 C35 DOUB Y N 11 0H2 N49 RU1 SING N N 12 0H2 C37 C35 SING Y N 13 0H2 S44 C24 DOUB N N 14 0H2 C24 N23 DOUB N N 15 0H2 C35 C34 SING N N 16 0H2 N23 RU1 SING N N 17 0H2 RU1 S5 SING N N 18 0H2 RU1 S9 SING N N 19 0H2 RU1 C32 SING N N 20 0H2 S5 C6 SING N N 21 0H2 C8 S9 SING N N 22 0H2 C34 C32 DOUB Y N 23 0H2 C34 C25 SING Y N 24 0H2 S9 C10 SING N N 25 0H2 C10 C6 SING N N 26 0H2 C32 C30 SING Y N 27 0H2 C25 C26 DOUB Y N 28 0H2 C30 C29 DOUB Y N 29 0H2 C26 C29 SING Y N 30 0H2 C26 C45 SING N N 31 0H2 C29 C27 SING N N 32 0H2 O47 C45 DOUB N N 33 0H2 C45 N46 SING N N 34 0H2 C27 N46 SING N N 35 0H2 C27 O28 DOUB N N 36 0H2 N46 H1 SING N N 37 0H2 C30 H2 SING N N 38 0H2 C25 H3 SING N N 39 0H2 C40 H4 SING N N 40 0H2 C39 H5 SING N N 41 0H2 C38 H6 SING N N 42 0H2 C37 H7 SING N N 43 0H2 C7 H12 SING N N 44 0H2 C7 H13 SING N N 45 0H2 C8 H14 SING N N 46 0H2 C8 H15 SING N N 47 0H2 C10 H16 SING N N 48 0H2 C10 H17 SING N N 49 0H2 C6 H18 SING N N 50 0H2 C6 H19 SING N N 51 0H2 C4 H20 SING N N 52 0H2 C4 H21 SING N N 53 0H2 C3 H22 SING N N 54 0H2 C3 H23 SING N N 55 # 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" # 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 0H2 "SYSTEMATIC NAME" ACDLabs 12.01 "[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_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 #