data_205
# 
_chem_comp.id                                    205 
_chem_comp.name                                  "2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H7 Cl2 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-12 
_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                        308.116 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     205 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        2F8I 
_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 
205 C1   C1   C  0 1 Y N N 20.823 0.372  27.763 2.237  -1.968 0.001  C1   205 1  
205 C2   C2   C  0 1 Y N N 21.295 0.090  26.454 1.142  -1.097 0.001  C2   205 2  
205 C6   C6   C  0 1 Y N N 21.615 0.047  28.954 3.505  -1.470 0.000  C6   205 3  
205 C5   C5   C  0 1 Y N N 22.808 -0.511 28.727 3.724  -0.086 -0.001 C5   205 4  
205 C4   C4   C  0 1 Y N N 23.302 -0.805 27.439 2.641  0.795  0.005  C4   205 5  
205 C3   C3   C  0 1 Y N N 22.537 -0.490 26.314 1.353  0.295  -0.001 C3   205 6  
205 C11  C11  C  0 1 Y N N 21.488 1.025  22.189 -3.115 -1.012 -0.001 C11  205 7  
205 C10  C10  C  0 1 Y N N 21.585 -0.187 22.814 -2.252 0.087  -0.001 C10  205 8  
205 C8   C8   C  0 1 Y N N 21.796 -0.230 24.173 -0.790 -0.118 0.000  C8   205 9  
205 C12  C12  C  0 1 Y N N 21.340 1.031  20.818 -4.482 -0.812 -0.002 C12  205 10 
205 C14  C14  C  0 1 Y N N 21.439 -1.380 20.788 -4.148 1.565  -0.004 C14  205 11 
205 C13  C13  C  0 1 Y N N 21.316 -0.169 20.109 -4.997 0.472  -0.003 C13  205 12 
205 C15  C15  C  0 1 Y N N 21.573 -1.373 22.146 -2.780 1.381  0.003  C15  205 13 
205 C18  C18  C  0 1 N N N 23.555 -0.815 29.972 5.101  0.442  -0.002 C18  205 14 
205 O19  O19  O  0 1 N N N 23.331 -0.128 31.005 5.292  1.642  -0.002 O19  205 15 
205 O20  O20  O  0 1 N N N 24.372 -1.747 29.959 6.147  -0.407 -0.001 O20  205 16 
205 O17  O17  O  0 1 Y N N 22.856 -0.701 24.950 0.128  0.867  -0.001 O17  205 17 
205 N17  N17  N  0 1 Y N N 20.864 0.245  25.163 -0.195 -1.286 0.001  N17  205 18 
205 CL16 CL16 CL 0 0 N N N 21.729 -2.920 23.009 -1.717 2.754  0.002  CL16 205 19 
205 CL17 CL17 CL 0 0 N N N 21.519 2.536  23.161 -2.472 -2.624 0.002  CL17 205 20 
205 H1   H1   H  0 1 N N N 19.832 0.848  27.856 2.077  -3.036 0.001  H1   205 21 
205 H6   H6   H  0 1 N N N 21.319 0.219  30.002 4.347  -2.146 0.000  H6   205 22 
205 H4   H4   H  0 1 N N N 24.288 -1.282 27.311 2.809  1.862  0.010  H4   205 23 
205 H12  H12  H  0 1 N N N 21.241 1.994  20.289 -5.150 -1.660 -0.002 H12  205 24 
205 H14  H14  H  0 1 N N N 21.430 -2.343 20.251 -4.557 2.564  -0.005 H14  205 25 
205 H13  H13  H  0 1 N N N 21.200 -0.160 19.012 -6.066 0.622  -0.005 H13  205 26 
205 H19  H19  H  0 1 N N N 23.809 -0.323 31.802 ?      ?      ?      H19  205 27 
# 
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 
205 C1  C2   SING Y N 1  
205 C1  C6   DOUB Y N 2  
205 C1  H1   SING N N 3  
205 C2  C3   DOUB Y N 4  
205 C2  N17  SING Y N 5  
205 C6  C5   SING Y N 6  
205 C6  H6   SING N N 7  
205 C5  C4   DOUB Y N 8  
205 C5  C18  SING N N 9  
205 C4  C3   SING Y N 10 
205 C4  H4   SING N N 11 
205 C3  O17  SING Y N 12 
205 C11 C10  SING Y N 13 
205 C11 C12  DOUB Y N 14 
205 C11 CL17 SING N N 15 
205 C10 C8   SING N N 16 
205 C10 C15  DOUB Y N 17 
205 C8  O17  SING Y N 18 
205 C8  N17  DOUB Y N 19 
205 C12 C13  SING Y N 20 
205 C12 H12  SING N N 21 
205 C14 C13  DOUB Y N 22 
205 C14 C15  SING Y N 23 
205 C14 H14  SING N N 24 
205 C13 H13  SING N N 25 
205 C15 CL16 SING N N 26 
205 C18 O19  SING N N 27 
205 C18 O20  DOUB N N 28 
205 O19 H19  SING N N 29 
# 
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 
205 SMILES           ACDLabs              10.04 Clc3cccc(Cl)c3c1nc2ccc(cc2o1)C(=O)O                                                                    
205 InChI            InChI                1.02b InChI=1/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)/f/h18H 
205 InChIKey         InChI                1.02b XVNRKPCHMYOPPL-GPQMBLKYCH                                                                              
205 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccc2nc(oc2c1)c3c(Cl)cccc3Cl                                                                    
205 SMILES           CACTVS               3.341 OC(=O)c1ccc2nc(oc2c1)c3c(Cl)cccc3Cl                                                                    
205 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)c2nc3ccc(cc3o2)C(=O)O)Cl                                                                
205 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)c2nc3ccc(cc3o2)C(=O)O)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 
205 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid" 
205 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid" 
# 
