data_TCD
# 
_chem_comp.id                                    TCD 
_chem_comp.name                                  3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOXY}PYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H8 Cl4 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        402.059 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TCD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XLS 
_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 
TCD C1   C1   C  0 1 Y N N 3.212  -11.514 42.952 2.028  0.087  1.381  C1   TCD 1  
TCD O21  O21  O  0 1 N N N 4.368  -12.186 43.274 2.027  0.174  2.738  O21  TCD 2  
TCD C2   C2   C  0 1 Y N N 2.626  -10.558 43.810 2.027  -1.156 0.766  C2   TCD 3  
TCD C3   C3   C  0 1 Y N N 1.454  -9.935  43.446 2.027  -1.244 -0.611 C3   TCD 4  
TCD C4   C4   C  0 1 Y N N 0.861  -10.168 42.189 2.027  -0.090 -1.381 C4   TCD 5  
TCD O31  O31  O  0 1 N N N -0.270 -9.479  41.957 2.027  -0.177 -2.737 O31  TCD 6  
TCD C5   C5   C  0 1 Y N N 1.440  -11.119 41.314 2.033  1.153  -0.766 C5   TCD 7  
TCD C6   C6   C  0 1 Y N N 2.625  -11.744 41.696 2.030  1.241  0.612  C6   TCD 8  
TCD C22  C22  C  0 1 Y N N 4.224  -13.113 44.294 0.733  0.094  3.136  C22  TCD 9  
TCD N23  N23  N  0 1 Y N N 2.914  -13.380 44.660 -0.229 0.059  2.230  N23  TCD 10 
TCD C24  C24  C  0 1 Y N N 2.600  -14.252 45.634 -1.501 -0.018 2.572  C24  TCD 11 
TCD C25  C25  C  0 1 Y N N 3.527  -14.964 46.361 -1.875 -0.067 3.902  C25  TCD 12 
TCD CL25 CL25 CL 0 0 N N N 3.035  -16.081 47.624 -3.552 -0.170 4.339  CL25 TCD 13 
TCD C26  C26  C  0 1 Y N N 4.868  -14.761 46.061 -0.894 -0.032 4.885  C26  TCD 14 
TCD C27  C27  C  0 1 Y N N 5.303  -13.779 44.959 0.431  0.044  4.492  C27  TCD 15 
TCD CL27 CL27 CL 0 0 N N N 7.002  -13.527 44.576 1.699  0.089  5.677  CL27 TCD 16 
TCD C32  C32  C  0 1 Y N N -1.526 -10.055 41.799 0.732  -0.095 -3.136 C32  TCD 17 
TCD N33  N33  N  0 1 Y N N -1.738 -11.347 42.132 -0.230 -0.066 -2.230 N33  TCD 18 
TCD C34  C34  C  0 1 Y N N -2.968 -11.905 41.985 -1.502 0.013  -2.573 C34  TCD 19 
TCD C35  C35  C  0 1 Y N N -4.085 -11.179 41.490 -1.874 0.068  -3.902 C35  TCD 20 
TCD CL35 CL35 CL 0 0 N N N -5.679 -11.915 41.332 -3.551 0.173  -4.340 CL35 TCD 21 
TCD C36  C36  C  0 1 Y N N -3.842 -9.828  41.159 -0.894 0.034  -4.885 C36  TCD 22 
TCD C37  C37  C  0 1 Y N N -2.592 -9.252  41.298 0.431  -0.043 -4.492 C37  TCD 23 
TCD CL37 CL37 CL 0 0 N N N -2.345 -7.564  40.841 1.699  -0.083 -5.676 CL37 TCD 24 
TCD H2   H2   H  0 1 N N N 3.089  -10.295 44.776 2.026  -2.054 1.365  H2   TCD 25 
TCD H3   H3   H  0 1 N N N 0.986  -9.244  44.167 2.026  -2.213 -1.090 H3   TCD 26 
TCD H5   H5   H  0 1 N N N 0.974  -11.370 40.347 2.035  2.051  -1.365 H5   TCD 27 
TCD H6   H6   H  0 1 N N N 3.110  -12.437 40.988 2.031  2.209  1.090  H6   TCD 28 
TCD H24  H24  H  0 1 N N N 1.527  -14.390 45.848 -2.259 -0.044 1.804  H24  TCD 29 
TCD H26  H26  H  0 1 N N N 5.562  -15.358 46.676 -1.159 -0.069 5.931  H26  TCD 30 
TCD H34  H34  H  0 1 N N N -3.061 -12.966 42.273 -2.261 0.034  -1.805 H34  TCD 31 
TCD H36  H36  H  0 1 N N N -4.662 -9.197  40.776 -1.158 0.075  -5.931 H36  TCD 32 
# 
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 
TCD C1  O21  SING N N 1  
TCD C1  C2   SING Y N 2  
TCD C1  C6   DOUB Y N 3  
TCD O21 C22  SING N N 4  
TCD C2  C3   DOUB Y N 5  
TCD C2  H2   SING N N 6  
TCD C3  C4   SING Y N 7  
TCD C3  H3   SING N N 8  
TCD C4  O31  SING N N 9  
TCD C4  C5   DOUB Y N 10 
TCD O31 C32  SING N N 11 
TCD C5  C6   SING Y N 12 
TCD C5  H5   SING N N 13 
TCD C6  H6   SING N N 14 
TCD C22 N23  SING Y N 15 
TCD C22 C27  DOUB Y N 16 
TCD N23 C24  DOUB Y N 17 
TCD C24 C25  SING Y N 18 
TCD C24 H24  SING N N 19 
TCD C25 CL25 SING N N 20 
TCD C25 C26  DOUB Y N 21 
TCD C26 C27  SING Y N 22 
TCD C26 H26  SING N N 23 
TCD C27 CL27 SING N N 24 
TCD C32 N33  SING Y N 25 
TCD C32 C37  DOUB Y N 26 
TCD N33 C34  DOUB Y N 27 
TCD C34 C35  SING Y N 28 
TCD C34 H34  SING N N 29 
TCD C35 CL35 SING N N 30 
TCD C35 C36  DOUB Y N 31 
TCD C36 C37  SING Y N 32 
TCD C36 H36  SING N N 33 
TCD C37 CL37 SING N N 34 
# 
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 
TCD SMILES           ACDLabs              10.04 Clc3cc(Cl)cnc3Oc2ccc(Oc1ncc(Cl)cc1Cl)cc2                                                           
TCD InChI            InChI                1.02b InChI=1/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H 
TCD InChIKey         InChI                1.02b BAFKRPOFIYPKBQ-UHFFFAOYAW                                                                          
TCD SMILES_CANONICAL CACTVS               3.341 Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1                                                         
TCD SMILES           CACTVS               3.341 Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1                                                         
TCD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Oc2c(cc(cn2)Cl)Cl)Oc3c(cc(cn3)Cl)Cl                                                       
TCD SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Oc2c(cc(cn2)Cl)Cl)Oc3c(cc(cn3)Cl)Cl                                                       
# 
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 
TCD "SYSTEMATIC NAME" ACDLabs              10.04 "2,2'-[benzene-1,4-diylbis(oxy)]bis(3,5-dichloropyridine)"      
TCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,5-dichloro-2-[4-(3,5-dichloropyridin-2-yl)oxyphenoxy]pyridine 
# 
