data_DW2
# 
_chem_comp.id                                    DW2 
_chem_comp.name                                  RU-PYRIDOCARBAZOLE-2 
_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                     2005-08-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     DW2 
_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        2BZI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
DW2 O11  O11  O  0 1 N N N -39.583 0.594  4.083  -39.583 0.594  4.083  O11  DW2 1  
DW2 C10  C10  C  0 1 N N N -39.997 -0.431 4.014  -39.997 -0.431 4.014  C10  DW2 2  
DW2 RU18 RU18 RU 0 0 N N N -40.668 -2.320 3.892  -40.668 -2.320 3.892  RU18 DW2 3  
DW2 C12  C12  C  0 1 N N N -39.038 -3.236 4.896  -39.038 -3.236 4.896  C12  DW2 4  
DW2 C13  C13  C  0 1 N N N -39.940 -2.750 5.844  -39.940 -2.750 5.844  C13  DW2 5  
DW2 C14  C14  C  0 1 N N N -41.157 -3.405 5.670  -41.157 -3.405 5.670  C14  DW2 6  
DW2 C16  C16  C  0 1 N N N -41.008 -4.298 4.608  -41.008 -4.298 4.608  C16  DW2 7  
DW2 C17  C17  C  0 1 N N N -39.700 -4.199 4.133  -39.700 -4.199 4.133  C17  DW2 8  
DW2 N21  N21  N  0 1 Y N N -42.549 -1.863 3.182  -42.549 -1.863 3.182  N21  DW2 9  
DW2 C6   C6   C  0 1 Y N N -43.663 -1.621 3.905  -43.663 -1.621 3.905  C6   DW2 10 
DW2 C5   C5   C  0 1 Y N N -44.886 -1.373 3.248  -44.886 -1.373 3.248  C5   DW2 11 
DW2 C4   C4   C  0 1 Y N N -44.965 -1.398 1.840  -44.965 -1.398 1.840  C4   DW2 12 
DW2 N19  N19  N  0 1 Y N N -40.368 -2.383 1.861  -40.368 -2.383 1.861  N19  DW2 13 
DW2 C23  C23  C  0 1 Y N N -39.409 -2.622 0.875  -39.409 -2.622 0.875  C23  DW2 14 
DW2 C28  C28  C  0 1 Y N N -39.980 -2.537 -0.410 -39.980 -2.537 -0.410 C28  DW2 15 
DW2 C27  C27  C  0 1 Y N N -39.189 -2.747 -1.550 -39.189 -2.747 -1.550 C27  DW2 16 
DW2 C26  C26  C  0 1 Y N N -37.822 -3.049 -1.391 -37.822 -3.049 -1.391 C26  DW2 17 
DW2 C25  C25  C  0 1 Y N N -37.280 -3.124 -0.100 -37.280 -3.124 -0.100 C25  DW2 18 
DW2 C24  C24  C  0 1 Y N N -38.063 -2.917 1.035  -38.063 -2.917 1.035  C24  DW2 19 
DW2 O15  O15  O  0 1 N N N -37.021 -3.237 -2.484 -37.021 -3.237 -2.484 O15  DW2 20 
DW2 C29  C29  C  0 1 Y N N -41.332 -2.249 -0.228 -41.332 -2.249 -0.228 C29  DW2 21 
DW2 C22  C22  C  0 1 Y N N -41.502 -2.168 1.146  -41.502 -2.168 1.146  C22  DW2 22 
DW2 C7   C7   C  0 1 Y N N -42.659 -1.899 1.811  -42.659 -1.899 1.811  C7   DW2 23 
DW2 C3   C3   C  0 1 Y N N -43.824 -1.676 1.077  -43.824 -1.676 1.077  C3   DW2 24 
DW2 C30  C30  C  0 1 Y N N -42.492 -2.040 -0.996 -42.492 -2.040 -0.996 C30  DW2 25 
DW2 C2   C2   C  0 1 Y N N -43.717 -1.755 -0.339 -43.717 -1.755 -0.339 C2   DW2 26 
DW2 C31  C31  C  0 1 N N N -42.749 -2.039 -2.374 -42.749 -2.039 -2.374 C31  DW2 27 
DW2 O8   O8   O  0 1 N N N -41.974 -2.240 -3.294 -41.974 -2.240 -3.294 O8   DW2 28 
DW2 N20  N20  N  0 1 N N N -44.074 -1.762 -2.583 -44.074 -1.762 -2.583 N20  DW2 29 
DW2 C1   C1   C  0 1 N N N -44.670 -1.599 -1.350 -44.670 -1.599 -1.350 C1   DW2 30 
DW2 O9   O9   O  0 1 N N N -45.854 -1.333 -1.222 -45.854 -1.333 -1.222 O9   DW2 31 
DW2 H20  H20  H  0 1 N N N -44.528 -1.691 -3.471 -44.528 -1.691 -3.471 H20  DW2 32 
DW2 H6   H6   H  0 1 N N N -43.618 -1.617 4.984  -43.618 -1.617 4.984  H6   DW2 33 
DW2 H5   H5   H  0 1 N N N -45.771 -1.162 3.829  -45.771 -1.162 3.829  H5   DW2 34 
DW2 H4   H4   H  0 1 N N N -45.907 -1.202 1.349  -45.907 -1.202 1.349  H4   DW2 35 
DW2 H27  H27  H  0 1 N N N -39.623 -2.678 -2.537 -39.623 -2.678 -2.537 H27  DW2 36 
DW2 H25  H25  H  0 1 N N N -36.230 -3.348 0.018  -36.230 -3.348 0.018  H25  DW2 37 
DW2 H24  H24  H  0 1 N N N -37.629 -2.985 2.022  -37.629 -2.985 2.022  H24  DW2 38 
DW2 H15  H15  H  0 1 N N N -37.558 -3.281 -3.267 -37.558 -3.281 -3.267 H15  DW2 39 
DW2 H131 H131 H  0 0 N N N -39.613 -2.396 6.833  -39.613 -2.396 6.833  H131 DW2 40 
DW2 H141 H141 H  0 0 N N N -41.846 -3.597 6.506  -41.846 -3.597 6.506  H141 DW2 41 
DW2 H121 H121 H  0 0 N N N -37.957 -3.287 5.091  -37.957 -3.287 5.091  H121 DW2 42 
DW2 H161 H161 H  0 0 N N N -41.576 -5.239 4.560  -41.576 -5.239 4.560  H161 DW2 43 
DW2 H13  H13  H  0 1 N N N -39.175 -5.058 3.690  -39.175 -5.058 3.690  H13  DW2 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 
DW2 O11  C10  TRIP N N 1  
DW2 C10  RU18 SING N N 2  
DW2 RU18 C12  SING N N 3  
DW2 RU18 C13  SING N N 4  
DW2 RU18 C14  SING N N 5  
DW2 RU18 C16  SING N N 6  
DW2 RU18 C17  SING N N 7  
DW2 RU18 N21  SING N N 8  
DW2 RU18 N19  SING N N 9  
DW2 C12  C13  DOUB N N 10 
DW2 C12  C17  SING N N 11 
DW2 C13  C14  SING N N 12 
DW2 C14  C16  DOUB N N 13 
DW2 C16  C17  SING N N 14 
DW2 N21  C6   DOUB N N 15 
DW2 N21  C7   SING N N 16 
DW2 C6   C5   SING N N 17 
DW2 C6   H6   SING N N 18 
DW2 C5   C4   DOUB N N 19 
DW2 C5   H5   SING Y N 20 
DW2 C4   H4   SING Y N 21 
DW2 N19  C23  SING Y N 22 
DW2 N19  C22  SING N N 23 
DW2 C23  C28  DOUB Y N 24 
DW2 C23  C24  SING N N 25 
DW2 C28  C27  SING N N 26 
DW2 C28  C29  SING Y N 27 
DW2 C27  C26  DOUB Y N 28 
DW2 C27  H27  SING Y N 29 
DW2 C26  C25  SING Y N 30 
DW2 C26  O15  SING Y N 31 
DW2 C25  C24  DOUB Y N 32 
DW2 C25  H25  SING Y N 33 
DW2 C24  H24  SING N N 34 
DW2 O15  H15  SING Y N 35 
DW2 C29  C22  DOUB N N 36 
DW2 C29  C30  SING Y N 37 
DW2 C22  C7   SING N N 38 
DW2 C7   C3   DOUB N N 39 
DW2 C3   C2   SING N N 40 
DW2 C3   C4   SING Y N 41 
DW2 C30  C2   DOUB Y N 42 
DW2 C30  C31  SING Y N 43 
DW2 C2   C1   SING Y N 44 
DW2 C31  O8   DOUB Y N 45 
DW2 C31  N20  SING Y N 46 
DW2 N20  C1   SING Y N 47 
DW2 N20  H20  SING N N 48 
DW2 C1   O9   DOUB N N 49 
DW2 C13  H131 SING N N 50 
DW2 C14  H141 SING N N 51 
DW2 C12  H121 SING N N 52 
DW2 C16  H161 SING N N 53 
DW2 C17  H13  SING N N 54 
# 
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 
DW2 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/c27-7-31(17-18(31)20(31)21(31)19(17)31)25-5-1-2-9-13-14(23(30)24-22(13)29)12-10-6-8(28)3-4-11(10)26(31)16(12)15(9)25/h1-6,17-21,28H,(H,24,29,30)/f/h24H
;
DW2 InChIKey         InChI                1.02b KERGYDCAYYYADM-UDLLLUGBCD 
DW2 SMILES_CANONICAL CACTVS               3.341 Oc1ccc2n3[Ru]|45|6|7(|[C-]#[O+])(|C8=C|4C5C|6=C|78)|n9cccc%10c9c3c(c2c1)c%11C(=O)NC(=O)c%10%11 
DW2 SMILES           CACTVS               3.341 Oc1ccc2n3[Ru]|45|6|7(|[C-]#[O+])(|C8=C|4C5C|6=C|78)|n9cccc%10c9c3c(c2c1)c%11C(=O)NC(=O)c%10%11 
DW2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1O)c3c4c(c5c6c3n2[Ru]7891([N]6=CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#O)C(=O)NC4=O 
DW2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1O)c3c4c(c5c6c3n2[Ru]7891([N]6=CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#O)C(=O)NC4=O 
# 
