data_A37
# 
_chem_comp.id                                    A37 
_chem_comp.name                                  2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H7 Cl3 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-25 
_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                        377.630 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A37 
_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        2FHY 
_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 
A37 C   C   C  0 1 Y N N 48.866 -7.477 22.140 2.995  -1.087 1.845  C   A37 1  
A37 C2  C2  C  0 1 Y N N 47.454 -7.269 21.896 2.636  -2.350 1.413  C2  A37 2  
A37 C3  C3  C  0 1 Y N N 46.975 -5.946 21.817 2.065  -2.516 0.163  C3  A37 3  
A37 C4  C4  C  0 1 Y N N 47.873 -4.812 21.983 1.855  -1.420 -0.653 C4  A37 4  
A37 C5  C5  C  0 1 Y N N 49.278 -5.042 22.232 2.215  -0.157 -0.221 C5  A37 5  
A37 C6  C6  C  0 1 Y N N 49.767 -6.357 22.308 2.791  0.009  1.026  C6  A37 6  
A37 S   S   S  0 1 N N N 50.325 -3.629 22.438 1.947  1.240  -1.260 S   A37 7  
A37 O   O   O  0 1 N N N 49.465 -2.407 22.277 3.171  1.960  -1.262 O   A37 8  
A37 O9  O9  O  0 1 N N N 51.523 -3.753 21.488 1.284  0.741  -2.414 O9  A37 9  
A37 N   N   N  0 1 N N N 50.983 -3.629 24.019 0.849  2.220  -0.500 N   A37 10 
A37 C11 C11 C  0 1 Y N N 50.304 -3.019 25.226 -0.428 1.766  -0.260 C11 A37 11 
A37 N12 N12 N  0 1 Y N N 49.004 -2.549 25.276 -0.908 0.622  -0.676 N12 A37 12 
A37 C13 C13 C  0 1 Y N N 48.761 -2.070 26.593 -2.197 0.510  -0.254 C13 A37 13 
A37 C14 C14 C  0 1 Y N N 47.631 -1.491 27.252 -3.175 -0.475 -0.395 C14 A37 14 
A37 C15 C15 C  0 1 Y N N 47.749 -1.116 28.640 -4.422 -0.285 0.162  C15 A37 15 
A37 CL1 CL1 CL 0 0 N N N 46.391 -0.415 29.458 -5.643 -1.507 -0.018 CL1 A37 16 
A37 C17 C17 C  0 1 Y N N 48.972 -1.315 29.365 -4.705 0.873  0.870  C17 A37 17 
A37 C18 C18 C  0 1 Y N N 50.114 -1.906 28.709 -3.744 1.853  1.021  C18 A37 18 
A37 C19 C19 C  0 1 Y N N 50.022 -2.288 27.342 -2.488 1.680  0.463  C19 A37 19 
A37 O20 O20 O  0 1 Y N N 50.940 -2.870 26.461 -1.364 2.434  0.436  O20 A37 20 
A37 CL2 CL2 CL 0 0 N N N 45.298 -5.693 21.518 1.614  -4.102 -0.380 CL2 A37 21 
A37 CL3 CL3 CL 0 0 N N N 51.463 -6.681 22.605 3.242  1.595  1.569  CL3 A37 22 
A37 H   H   H  0 1 N N N 49.253 -8.484 22.198 3.441  -0.957 2.821  H   A37 23 
A37 H2  H2  H  0 1 N N N 46.784 -8.108 21.777 2.801  -3.206 2.050  H2  A37 24 
A37 H4  H4  H  0 1 N N N 47.491 -3.804 21.920 1.409  -1.550 -1.628 H4  A37 25 
A37 HN  HN  H  0 1 N N N 51.875 -4.061 24.154 1.107  3.113  -0.224 HN  A37 26 
A37 H14 H14 H  0 1 N N N 46.704 -1.337 26.719 -2.957 -1.381 -0.941 H14 A37 27 
A37 H17 H17 H  0 1 N N N 49.038 -1.022 30.402 -5.684 1.011  1.305  H17 A37 28 
A37 H18 H18 H  0 1 N N N 51.034 -2.057 29.254 -3.971 2.753  1.573  H18 A37 29 
# 
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 
A37 C   C2  SING Y N 1  
A37 C   C6  DOUB Y N 2  
A37 C   H   SING N N 3  
A37 C2  C3  DOUB Y N 4  
A37 C2  H2  SING N N 5  
A37 C3  C4  SING Y N 6  
A37 C3  CL2 SING N N 7  
A37 C4  C5  DOUB Y N 8  
A37 C4  H4  SING N N 9  
A37 C5  C6  SING Y N 10 
A37 C5  S   SING N N 11 
A37 C6  CL3 SING N N 12 
A37 S   O   DOUB N N 13 
A37 S   O9  DOUB N N 14 
A37 S   N   SING N N 15 
A37 N   C11 SING N N 16 
A37 N   HN  SING N N 17 
A37 C11 N12 DOUB Y N 18 
A37 C11 O20 SING Y N 19 
A37 N12 C13 SING Y N 20 
A37 C13 C14 DOUB Y N 21 
A37 C13 C19 SING Y N 22 
A37 C14 C15 SING Y N 23 
A37 C14 H14 SING N N 24 
A37 C15 CL1 SING N N 25 
A37 C15 C17 DOUB Y N 26 
A37 C17 C18 SING Y N 27 
A37 C17 H17 SING N N 28 
A37 C18 C19 DOUB Y N 29 
A37 C18 H18 SING N N 30 
A37 C19 O20 SING Y N 31 
# 
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 
A37 SMILES           ACDLabs              10.04 Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(Cl)ccc3o2                                                                    
A37 InChI            InChI                1.02b InChI=1/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)/f/h18H 
A37 InChIKey         InChI                1.02b JCXZHFCBNFFHRC-GPQMBLKYCF                                                                                      
A37 SMILES_CANONICAL CACTVS               3.341 Clc1ccc2oc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)nc2c1                                                                    
A37 SMILES           CACTVS               3.341 Clc1ccc2oc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)nc2c1                                                                    
A37 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl                                                                    
A37 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)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 
A37 "SYSTEMATIC NAME" ACDLabs              10.04 2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide 
A37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide 
# 
