data_DWC
# 
_chem_comp.id                                    DWC 
_chem_comp.name                                  "PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H9 N3 O4 Os" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2008-01-18 
_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                        581.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DWC 
_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        3BWF 
_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 
DWC O9   O9   O  0 1 N N N 21.431 -40.526 0.720  21.431 -40.526 0.720  O9   DWC 1  
DWC C1   C1   C  0 1 N N N 20.612 -39.592 0.816  20.612 -39.592 0.816  C1   DWC 2  
DWC C2   C2   C  0 1 Y N N 20.061 -38.848 -0.214 20.061 -38.848 -0.214 C2   DWC 3  
DWC C3   C3   C  0 1 Y N N 20.231 -38.935 -1.628 20.231 -38.935 -1.628 C3   DWC 4  
DWC C4   C4   C  0 1 Y N N 21.064 -39.820 -2.345 21.064 -39.820 -2.345 C4   DWC 5  
DWC C5   C5   C  0 1 Y N N 21.120 -39.762 -3.756 21.120 -39.762 -3.756 C5   DWC 6  
DWC C6   C6   C  0 1 Y N N 20.335 -38.834 -4.470 20.335 -38.834 -4.470 C6   DWC 7  
DWC C7   C7   C  0 1 Y N N 19.504 -38.047 -2.409 19.504 -38.047 -2.409 C7   DWC 8  
DWC N21  N21  N  1 1 Y N N 19.551 -37.958 -3.803 19.551 -37.958 -3.803 N21  DWC 9  
DWC C22  C22  C  0 1 Y N N 18.649 -37.145 -1.784 18.649 -37.145 -1.784 C22  DWC 10 
DWC N19  N19  N  0 1 Y N N 17.939 -36.271 -2.545 17.939 -36.271 -2.545 N19  DWC 11 
DWC OS   OS   OS 0 0 N N N 18.233 -36.554 -4.619 18.233 -36.554 -4.619 OS   DWC 12 
DWC C17  C17  C  0 1 N N N 16.057 -36.612 -4.980 16.057 -36.612 -4.980 C17  DWC 13 
DWC C16  C16  C  0 1 N N N 16.639 -37.866 -5.401 16.639 -37.866 -5.401 C16  DWC 14 
DWC C14  C14  C  0 1 N N N 17.577 -37.591 -6.456 17.577 -37.591 -6.456 C14  DWC 15 
DWC C13  C13  C  0 1 N N N 17.573 -36.175 -6.677 17.573 -36.175 -6.677 C13  DWC 16 
DWC C12  C12  C  0 1 N N N 16.641 -35.570 -5.768 16.641 -35.570 -5.768 C12  DWC 17 
DWC C10  C10  C  0 1 N N N 19.500 -35.179 -4.711 19.500 -35.179 -4.711 C10  DWC 18 
DWC O11  O11  O  1 1 N N N 20.260 -34.371 -4.788 20.260 -34.371 -4.788 O11  DWC 19 
DWC N20  N20  N  0 1 N N N 20.115 -39.153 2.031  20.115 -39.153 2.031  N20  DWC 20 
DWC C31  C31  C  0 1 N N N 19.232 -38.135 1.781  19.232 -38.135 1.781  C31  DWC 21 
DWC O8   O8   O  0 1 N N N 18.639 -37.550 2.679  18.639 -37.550 2.679  O8   DWC 22 
DWC C30  C30  C  0 1 Y N N 19.172 -37.914 0.402  19.172 -37.914 0.402  C30  DWC 23 
DWC C29  C29  C  0 1 Y N N 18.446 -37.006 -0.417 18.446 -37.006 -0.417 C29  DWC 24 
DWC C28  C28  C  0 1 Y N N 17.527 -35.968 -0.291 17.527 -35.968 -0.291 C28  DWC 25 
DWC C23  C23  C  0 1 Y N N 17.214 -35.545 -1.610 17.214 -35.545 -1.610 C23  DWC 26 
DWC C24  C24  C  0 1 Y N N 16.282 -34.531 -1.835 16.282 -34.531 -1.835 C24  DWC 27 
DWC C25  C25  C  0 1 Y N N 15.704 -33.894 -0.738 15.704 -33.894 -0.738 C25  DWC 28 
DWC C26  C26  C  0 1 Y N N 15.988 -34.299 0.589  15.988 -34.299 0.589  C26  DWC 29 
DWC O15  O15  O  0 1 N N N 15.362 -33.685 1.644  15.362 -33.685 1.644  O15  DWC 30 
DWC C27  C27  C  0 1 Y N N 16.897 -35.365 0.812  16.897 -35.365 0.812  C27  DWC 31 
DWC H4   H4   H  0 1 N N N 21.662 -40.545 -1.813 21.662 -40.545 -1.813 H4   DWC 32 
DWC H5   H5   H  0 1 N N N 21.771 -40.436 -4.293 21.771 -40.436 -4.293 H5   DWC 33 
DWC H6   H6   H  0 1 N N N 20.360 -38.823 -5.550 20.360 -38.823 -5.550 H6   DWC 34 
DWC H12  H12  H  0 1 N N N 16.087 -34.654 -6.021 16.087 -34.654 -6.021 H12  DWC 35 
DWC HN20 HN20 H  0 0 N N N 20.357 -39.514 2.931  20.357 -39.514 2.931  HN20 DWC 36 
DWC H24  H24  H  0 1 N N N 16.013 -34.245 -2.841 16.013 -34.245 -2.841 H24  DWC 37 
DWC H25  H25  H  0 1 N N N 15.023 -33.072 -0.904 15.023 -33.072 -0.904 H25  DWC 38 
DWC HO15 HO15 H  0 0 N N N 15.987 -33.543 2.345  15.987 -33.543 2.345  HO15 DWC 39 
DWC H27  H27  H  0 1 N N N 17.102 -35.709 1.815  17.102 -35.709 1.815  H27  DWC 40 
# 
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 
DWC C13 C14  DOUB N N 1  
DWC C13 C12  SING N N 2  
DWC C13 OS   SING Y N 3  
DWC C14 C16  SING N N 4  
DWC C14 OS   SING Y N 5  
DWC C12 C17  SING Y N 6  
DWC C12 OS   SING N N 7  
DWC C16 C17  DOUB Y N 8  
DWC C16 OS   SING N N 9  
DWC C17 OS   SING Y N 10 
DWC O11 C10  TRIP Y N 11 
DWC C10 OS   SING N N 12 
DWC OS  N21  SING Y N 13 
DWC OS  N19  SING Y N 14 
DWC C6  N21  DOUB Y N 15 
DWC C6  C5   SING Y N 16 
DWC N21 C7   SING Y N 17 
DWC C5  C4   DOUB Y N 18 
DWC N19 C22  SING N N 19 
DWC N19 C23  SING N N 20 
DWC C7  C22  DOUB N N 21 
DWC C7  C3   SING N N 22 
DWC C4  C3   SING N N 23 
DWC C24 C23  DOUB N N 24 
DWC C24 C25  SING N N 25 
DWC C22 C29  SING N N 26 
DWC C3  C2   DOUB N N 27 
DWC C23 C28  SING N N 28 
DWC C25 C26  DOUB N N 29 
DWC C29 C28  SING N N 30 
DWC C29 C30  DOUB N N 31 
DWC C28 C27  DOUB N N 32 
DWC C2  C30  SING N N 33 
DWC C2  C1   SING N N 34 
DWC C30 C31  SING N N 35 
DWC C26 C27  SING N N 36 
DWC C26 O15  SING N N 37 
DWC O9  C1   DOUB Y N 38 
DWC C1  N20  SING Y N 39 
DWC C31 N20  SING Y N 40 
DWC C31 O8   DOUB Y N 41 
DWC C4  H4   SING Y N 42 
DWC C5  H5   SING Y N 43 
DWC C6  H6   SING N N 44 
DWC C12 H12  SING Y N 45 
DWC N20 HN20 SING N N 46 
DWC C24 H24  SING Y N 47 
DWC C25 H25  SING N N 48 
DWC O15 HO15 SING N N 49 
DWC C27 H27  SING 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 
DWC InChI            InChI                1.02b 
;InChI=1/C17H9N3O3.C5H.CO.Os/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);1H;;/q;;+1;+2/p-1/fC17H8N3O3.C5H.CO.Os/h20-21H;;;/q-1;;2m/rC23H8N3O4Os/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/h1-6,17H,(H-,24,28,29,30)/q+1/p+1/fC23H9N3O4Os/h24,28H/q+2
;
DWC InChIKey         InChI                1.02b PAWFNOQPRXIUSH-LZOTZQNHCM 
DWC SMILES_CANONICAL CACTVS               3.341 Oc1ccc2n3[Os]|4|5|6|7(|[CH]8[C]|4=[C]|5[C]|6=[C]|78)(C#[O+])[n+]9cccc%10c%11C(=O)NC(=O)c%11c(c2c1)c3c9%10 
DWC SMILES           CACTVS               3.341 Oc1ccc2n3[Os]|4|5|6|7(|[CH]8[C]|4=[C]|5[C]|6=[C]|78)(C#[O+])[n+]9cccc%10c%11C(=O)NC(=O)c%11c(c2c1)c3c9%10 
DWC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c3c(c4c5cc(ccc5n6c4c2[n+](c1)[Os]67891(C2C7=C8C9=C12)C#[O+])O)C(=O)NC3=O 
DWC SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c3c(c4c5cc(ccc5n6c4c2[n+](c1)[Os]67891(C2C7=C8C9=C12)C#[O+])O)C(=O)NC3=O 
# 
