data_DW1
# 
_chem_comp.id                                    DW1 
_chem_comp.name                                  "Ruthenium pyridocarbazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H13 N3 O4 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-23 
_chem_comp.pdbx_modified_date                    2009-02-27 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        496.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DW1 
_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        3FY0 
_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 
DW1 O11  O11  O  0 1 N N N 12.586 13.096 42.065 3.963  2.014  1.176  O11  DW1 1  
DW1 C10  C10  C  0 1 N N N 12.660 14.240 42.094 3.188  0.916  1.661  C10  DW1 2  
DW1 RU   RU   RU 0 0 N N N 12.859 16.087 42.066 1.681  0.562  0.410  RU   DW1 3  
DW1 C12  C12  C  0 1 N N N 12.165 16.762 40.108 3.235  0.894  -2.001 C12  DW1 4  
DW1 C13  C13  C  0 1 N N N 13.386 16.079 39.957 2.320  -0.117 -1.347 C13  DW1 5  
DW1 C14  C14  C  0 1 N N N 14.376 16.796 40.630 3.172  -1.352 -1.155 C14  DW1 6  
DW1 C16  C16  C  0 1 N N N 13.777 17.928 41.182 4.378  -1.065 -1.631 C16  DW1 7  
DW1 C17  C17  C  0 1 N N N 12.413 17.911 40.863 4.416  0.306  -2.147 C17  DW1 8  
DW1 N20  N20  N  0 1 N N N 14.280 15.996 43.683 0.497  2.100  0.224  N20  DW1 9  
DW1 C6   C6   C  0 1 N N N 15.630 15.859 43.630 0.575  3.400  0.051  C6   DW1 10 
DW1 C5   C5   C  0 1 N N N 16.365 15.823 44.833 -0.599 4.072  -0.235 C5   DW1 11 
DW1 C4   C4   C  0 1 N N N 15.751 15.927 46.101 -1.838 3.437  -0.317 C4   DW1 12 
DW1 N18  N18  N  0 1 N N N 11.637 16.258 43.808 0.304  -0.597 1.208  N18  DW1 13 
DW1 C22  C22  C  0 1 Y N N 10.379 16.406 44.073 0.248  -1.731 0.795  C22  DW1 14 
DW1 C27  C27  C  0 1 Y N N 10.179 16.478 45.460 -1.085 -2.030 0.391  C27  DW1 15 
DW1 C26  C26  C  0 1 Y N N 8.903  16.634 46.014 -1.472 -3.316 0.038  C26  DW1 16 
DW1 C25  C25  C  0 1 Y N N 7.784  16.720 45.156 -0.481 -4.292 0.005  C25  DW1 17 
DW1 C24  C24  C  0 1 Y N N 7.986  16.649 43.760 0.836  -3.984 0.307  C24  DW1 18 
DW1 C23  C23  C  0 1 Y N N 9.274  16.493 43.214 1.224  -2.713 0.699  C23  DW1 19 
DW1 O15  O15  O  0 1 N N N 6.504  16.859 45.619 -0.809 -5.568 -0.328 O15  DW1 20 
DW1 C28  C28  C  0 1 Y N N 11.507 16.362 46.021 -1.790 -0.749 0.305  C28  DW1 21 
DW1 C21  C21  C  0 1 Y N N 12.303 16.246 44.902 -0.779 0.125  0.664  C21  DW1 22 
DW1 C7   C7   C  0 1 Y N N 13.678 16.104 44.926 -0.736 1.419  0.292  C7   DW1 23 
DW1 C3   C3   C  0 1 Y N N 14.356 16.073 46.161 -1.962 2.071  -0.073 C3   DW1 24 
DW1 C29  C29  C  0 1 Y N N 12.151 16.342 47.272 -3.031 -0.182 -0.004 C29  DW1 25 
DW1 C2   C2   C  0 1 Y N N 13.559 16.203 47.333 -3.146 1.236  -0.178 C2   DW1 26 
DW1 C30  C30  C  0 1 N N N 11.684 16.437 48.590 -4.379 -0.709 -0.213 C30  DW1 27 
DW1 O8   O8   O  0 1 N N N 10.540 16.562 48.965 -4.706 -1.882 -0.174 O8   DW1 28 
DW1 N19  N19  N  0 1 N N N 12.735 16.364 49.455 -5.195 0.334  -0.456 N19  DW1 29 
DW1 C1   C1   C  0 1 N N N 13.876 16.220 48.699 -4.511 1.489  -0.435 C1   DW1 30 
DW1 O9   O9   O  0 1 N N N 14.972 16.124 49.194 -4.997 2.593  -0.613 O9   DW1 31 
DW1 H12  H12  H  0 1 N N N 11.209 16.454 39.712 2.976  1.900  -2.295 H12  DW1 32 
DW1 H13  H13  H  0 1 N N N 13.618 15.498 39.053 1.474  -0.337 -1.998 H13  DW1 33 
DW1 H14  H14  H  0 1 N N N 15.418 16.523 40.709 2.860  -2.287 -0.715 H14  DW1 34 
DW1 H16  H16  H  0 1 N N N 14.280 18.690 41.759 5.214  -1.747 -1.637 H16  DW1 35 
DW1 H17  H17  H  0 1 N N N 11.683 18.654 41.150 5.284  0.772  -2.589 H17  DW1 36 
DW1 H6   H6   H  0 1 N N N 16.134 15.779 42.678 1.518  3.921  0.128  H6   DW1 37 
DW1 H5   H5   H  0 1 N N N 17.438 15.712 44.783 -0.554 5.138  -0.401 H5   DW1 38 
DW1 H4   H4   H  0 1 N N N 16.342 15.895 47.004 -2.715 4.013  -0.572 H4   DW1 39 
DW1 H26  H26  H  0 1 N N N 8.775  16.688 47.085 -2.500 -3.549 -0.200 H26  DW1 40 
DW1 H24  H24  H  0 1 N N N 7.135  16.716 43.098 1.584  -4.759 0.234  H24  DW1 41 
DW1 H23  H23  H  0 1 N N N 9.410  16.441 42.144 2.257  -2.492 0.924  H23  DW1 42 
DW1 HO15 HO15 H  0 0 N N N 6.512  16.891 46.568 -0.060 -6.180 -0.326 HO15 DW1 43 
DW1 HN19 HN19 H  0 0 N N N 12.686 16.407 50.453 -6.148 0.261  -0.622 HN19 DW1 44 
# 
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 
DW1 O11 C10  TRIP N N 1  
DW1 RU  C10  SING N N 2  
DW1 C13 RU   SING N N 3  
DW1 RU  N20  SING N N 4  
DW1 RU  N18  SING N N 5  
DW1 C13 C12  SING N N 6  
DW1 C12 C17  DOUB N N 7  
DW1 C12 H12  SING N N 8  
DW1 C13 C14  SING N N 9  
DW1 C13 H13  SING N N 10 
DW1 C14 C16  DOUB N N 11 
DW1 C14 H14  SING N N 12 
DW1 C17 C16  SING N N 13 
DW1 C16 H16  SING N N 14 
DW1 C17 H17  SING N N 15 
DW1 C6  N20  SING N N 16 
DW1 N20 C7   SING N N 17 
DW1 C6  C5   DOUB N N 18 
DW1 C6  H6   SING N N 19 
DW1 C5  C4   SING N N 20 
DW1 C5  H5   SING N N 21 
DW1 C4  C3   DOUB N N 22 
DW1 C4  H4   SING N N 23 
DW1 N18 C22  DOUB N N 24 
DW1 N18 C21  SING N N 25 
DW1 C23 C22  SING Y N 26 
DW1 C22 C27  SING Y N 27 
DW1 C27 C26  SING N N 28 
DW1 C27 C28  DOUB N N 29 
DW1 C25 C26  DOUB Y N 30 
DW1 C26 H26  SING N N 31 
DW1 C24 C25  SING Y N 32 
DW1 C25 O15  SING N N 33 
DW1 C23 C24  DOUB Y N 34 
DW1 C24 H24  SING Y N 35 
DW1 C23 H23  SING N N 36 
DW1 O15 HO15 SING N N 37 
DW1 C21 C28  SING Y N 38 
DW1 C28 C29  SING Y N 39 
DW1 C21 C7   DOUB Y N 40 
DW1 C7  C3   SING Y N 41 
DW1 C3  C2   SING Y N 42 
DW1 C29 C2   DOUB Y N 43 
DW1 C29 C30  SING N N 44 
DW1 C2  C1   SING N N 45 
DW1 C30 O8   DOUB N N 46 
DW1 C30 N19  SING N N 47 
DW1 C1  N19  SING N N 48 
DW1 N19 HN19 SING N N 49 
DW1 C1  O9   DOUB N N 50 
# 
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 
DW1 InChI            InChI                1.02b 
;InChI=1/C17H9N3O3.C5H5.CO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2-4-5-3-1;1-2;/h1-6H,(H3,18,19,20,21,22,23);1-5H;;/q;;;+1/p-1/fC17H8N3O3.C5H5.CO.Ru/h20-21H;;;/q-1;;;m/rC23H13N3O4Ru/c27-11-31(13-4-1-2-5-13)25-9-3-6-14-18-19(23(30)24-22(18)29)17-15-10-12(28)7-8-16(15)26(31)21(17)20(14)25/h1-10,13,28H,(H,24,29,30)/f/h24H
;
DW1 InChIKey         InChI                1.02b KERGYDCAYYYADM-LLJXBBMBCD 
DW1 SMILES_CANONICAL CACTVS               3.341 Oc1ccc2=N3|[Ru](|[C-]#[O+])(C4C=CC=C4)N5C=CC=c6c5c3c(c2c1)c7C(=O)NC(=O)c67 
DW1 SMILES           CACTVS               3.341 Oc1ccc2=N3|[Ru](|[C-]#[O+])(C4C=CC=C4)N5C=CC=c6c5c3c(c2c1)c7C(=O)NC(=O)c67 
DW1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CC(C=C1)[Ru@]2(N3C=CC=C4C3=C5[N]2=C6C=CC(=CC6=C5C7=C4C(=O)NC7=O)O)C#O 
DW1 SMILES           "OpenEye OEToolkits" 1.5.0 C1=CC(C=C1)[Ru]2(N3C=CC=C4C3=C5[N]2=C6C=CC(=CC6=C5C7=C4C(=O)NC7=O)O)C#O 
# 
