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 
# 
