data_GWJ
# 
_chem_comp.id                                    GWJ 
_chem_comp.name                                  "2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-N-(2-methyl-4-sulfamoylphenyl)acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H17 Cl2 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-10 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        518.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GWJ 
_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        3DOK 
_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 
GWJ C1   C1   C  0 1 Y N N -2.235  -34.437 22.185 -2.799 1.695  0.394  C1   GWJ 1  
GWJ C2   C2   C  0 1 Y N N -2.131  -34.596 23.690 -3.849 0.863  0.810  C2   GWJ 2  
GWJ C3   C3   C  0 1 Y N N -1.497  -35.653 24.206 -5.169 1.311  0.703  C3   GWJ 3  
GWJ C6   C6   C  0 1 Y N N -1.679  -35.416 21.381 -3.081 2.953  -0.119 C6   GWJ 4  
GWJ C4   C4   C  0 1 Y N N -0.903  -36.669 23.363 -5.430 2.564  0.191  C4   GWJ 5  
GWJ C5   C5   C  0 1 Y N N -0.981  -36.584 22.009 -4.389 3.383  -0.219 C5   GWJ 6  
GWJ CL   CL   CL 0 0 N N N -0.117  -37.955 24.157 -7.070 3.119  0.059  CL   GWJ 7  
GWJ C7   C7   C  0 1 N N N -2.730  -33.621 24.611 -3.562 -0.476 1.357  C7   GWJ 8  
GWJ O1   O1   O  0 1 N N N -3.835  -33.200 24.363 -3.640 -0.673 2.554  O1   GWJ 9  
GWJ C8   C8   C  0 1 Y N N -2.034  -33.117 25.844 -3.179 -1.578 0.449  C8   GWJ 10 
GWJ C9   C9   C  0 1 Y N N -0.658  -32.830 25.752 -3.006 -2.870 0.951  C9   GWJ 11 
GWJ C10  C10  C  0 1 Y N N 0.054   -32.382 26.854 -2.648 -3.901 0.104  C10  GWJ 12 
GWJ C11  C11  C  0 1 Y N N -0.590  -32.196 28.089 -2.459 -3.662 -1.244 C11  GWJ 13 
GWJ C12  C12  C  0 1 Y N N -1.970  -32.482 28.205 -2.628 -2.374 -1.758 C12  GWJ 14 
GWJ C13  C13  C  0 1 Y N N -2.702  -32.945 27.086 -2.994 -1.331 -0.910 C13  GWJ 15 
GWJ CL1  CL1  CL 0 0 N N N 1.732   -32.061 26.666 -2.435 -5.504 0.736  CL1  GWJ 16 
GWJ O2   O2   O  0 1 N N N -2.875  -33.330 21.714 -1.514 1.274  0.498  O2   GWJ 17 
GWJ C15  C15  C  0 1 N N N -3.485  -33.269 20.395 -0.498 2.176  0.054  C15  GWJ 18 
GWJ C16  C16  C  0 1 N N N -4.861  -33.889 20.550 0.855  1.541  0.245  C16  GWJ 19 
GWJ O3   O3   O  0 1 N N N -5.355  -34.310 19.507 0.941  0.426  0.715  O3   GWJ 20 
GWJ N1   N1   N  0 1 N N N -5.460  -33.951 21.790 1.970  2.212  -0.106 N1   GWJ 21 
GWJ C17  C17  C  0 1 Y N N -6.580  -34.629 22.209 3.219  1.586  -0.024 C17  GWJ 22 
GWJ C18  C18  C  0 1 Y N N -7.481  -34.034 23.293 4.211  1.887  -0.948 C18  GWJ 23 
GWJ C23  C23  C  0 1 N N N -7.197  -32.701 23.947 3.944  2.890  -2.041 C23  GWJ 24 
GWJ C19  C19  C  0 1 Y N N -8.573  -34.721 23.703 5.442  1.267  -0.864 C19  GWJ 25 
GWJ C20  C20  C  0 1 Y N N -8.931  -36.041 23.120 5.688  0.347  0.139  C20  GWJ 26 
GWJ C21  C21  C  0 1 Y N N -8.134  -36.574 22.148 4.702  0.045  1.060  C21  GWJ 27 
GWJ C22  C22  C  0 1 Y N N -6.935  -35.847 21.694 3.471  0.666  0.986  C22  GWJ 28 
GWJ N3   N3   N  0 1 N N N -11.228 -37.187 22.363 8.218  0.501  1.210  N3   GWJ 29 
GWJ S    S    S  0 1 N N N -10.363 -36.916 23.706 7.260  -0.442 0.242  S    GWJ 30 
GWJ O4   O4   O  0 1 N N N -11.139 -36.056 24.592 7.053  -1.658 0.946  O4   GWJ 31 
GWJ O5   O5   O  0 1 N N N -9.949  -38.132 24.366 7.824  -0.384 -1.060 O5   GWJ 32 
GWJ C26  C26  C  0 1 N N N -2.611  -32.291 29.459 -2.431 -2.128 -3.155 C26  GWJ 33 
GWJ N2   N2   N  0 1 N N N -3.112  -32.129 30.479 -2.275 -1.933 -4.263 N2   GWJ 34 
GWJ H3   H3   H  0 1 N N N -1.426  -35.752 25.279 -5.983 0.676  1.021  H3   GWJ 35 
GWJ H6   H6   H  0 1 N N N -1.748  -35.339 20.306 -2.276 3.596  -0.441 H6   GWJ 36 
GWJ H5   H5   H  0 1 N N N -0.543  -37.353 21.390 -4.603 4.363  -0.619 H5   GWJ 37 
GWJ H9   H9   H  0 1 N N N -0.150  -32.961 24.808 -3.152 -3.063 2.004  H9   GWJ 38 
GWJ H11  H11  H  0 1 N N N -0.035  -31.837 28.943 -2.179 -4.473 -1.901 H11  GWJ 39 
GWJ H13  H13  H  0 1 N N N -3.756  -33.165 27.175 -3.131 -0.335 -1.304 H13  GWJ 40 
GWJ H15  H15  H  0 1 N N N -3.563  -32.228 20.050 -0.648 2.401  -1.002 H15  GWJ 41 
GWJ H15A H15A H  0 0 N N N -2.883  -33.804 19.646 -0.552 3.097  0.633  H15A GWJ 42 
GWJ HN1  HN1  H  0 1 N N N -5.005  -33.415 22.501 1.907  3.129  -0.417 HN1  GWJ 43 
GWJ H23  H23  H  0 1 N N N -7.128  -32.834 25.037 4.218  3.886  -1.694 H23  GWJ 44 
GWJ H23A H23A H  0 0 N N N -6.246  -32.301 23.566 4.536  2.635  -2.920 H23A GWJ 45 
GWJ H23B H23B H  0 0 N N N -8.011  -31.998 23.714 2.885  2.873  -2.298 H23B GWJ 46 
GWJ H19  H19  H  0 1 N N N -9.201  -34.299 24.474 6.214  1.501  -1.582 H19  GWJ 47 
GWJ H21  H21  H  0 1 N N N -8.383  -37.530 21.711 4.896  -0.675 1.842  H21  GWJ 48 
GWJ H22  H22  H  0 1 N N N -6.315  -36.290 20.929 2.703  0.433  1.709  H22  GWJ 49 
GWJ HN3  HN3  H  0 1 N N N -12.199 -37.243 22.597 8.918  0.093  1.743  HN3  GWJ 50 
GWJ HN3A HN3A H  0 0 N N N -11.083 -36.438 21.717 8.080  1.460  1.243  HN3A GWJ 51 
# 
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 
GWJ C1  C2   DOUB Y N 1  
GWJ C1  C6   SING Y N 2  
GWJ C1  O2   SING N N 3  
GWJ C2  C3   SING Y N 4  
GWJ C2  C7   SING N N 5  
GWJ C3  C4   DOUB Y N 6  
GWJ C6  C5   DOUB Y N 7  
GWJ C4  C5   SING Y N 8  
GWJ C4  CL   SING N N 9  
GWJ C7  O1   DOUB N N 10 
GWJ C7  C8   SING N N 11 
GWJ C8  C9   DOUB Y N 12 
GWJ C8  C13  SING Y N 13 
GWJ C9  C10  SING Y N 14 
GWJ C10 C11  DOUB Y N 15 
GWJ C10 CL1  SING N N 16 
GWJ C11 C12  SING Y N 17 
GWJ C12 C13  DOUB Y N 18 
GWJ C12 C26  SING N N 19 
GWJ O2  C15  SING N N 20 
GWJ C15 C16  SING N N 21 
GWJ C16 O3   DOUB N N 22 
GWJ C16 N1   SING N N 23 
GWJ N1  C17  SING N N 24 
GWJ C17 C18  DOUB Y N 25 
GWJ C17 C22  SING Y N 26 
GWJ C18 C23  SING N N 27 
GWJ C18 C19  SING Y N 28 
GWJ C19 C20  DOUB Y N 29 
GWJ C20 C21  SING Y N 30 
GWJ C20 S    SING N N 31 
GWJ C21 C22  DOUB Y N 32 
GWJ N3  S    SING N N 33 
GWJ S   O4   DOUB N N 34 
GWJ S   O5   DOUB N N 35 
GWJ C26 N2   TRIP N N 36 
GWJ C3  H3   SING N N 37 
GWJ C6  H6   SING N N 38 
GWJ C5  H5   SING N N 39 
GWJ C9  H9   SING N N 40 
GWJ C11 H11  SING N N 41 
GWJ C13 H13  SING N N 42 
GWJ C15 H15  SING N N 43 
GWJ C15 H15A SING N N 44 
GWJ N1  HN1  SING N N 45 
GWJ C23 H23  SING N N 46 
GWJ C23 H23A SING N N 47 
GWJ C23 H23B SING N N 48 
GWJ C19 H19  SING N N 49 
GWJ C21 H21  SING N N 50 
GWJ C22 H22  SING N N 51 
GWJ N3  HN3  SING N N 52 
GWJ N3  HN3A SING N N 53 
# 
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 
GWJ SMILES           ACDLabs              10.04 "N#Cc1cc(cc(Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)N"                                                                                                       
GWJ SMILES_CANONICAL CACTVS               3.341 "Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)[S](N)(=O)=O"                                                                                                     
GWJ SMILES           CACTVS               3.341 "Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)[S](N)(=O)=O"                                                                                                     
GWJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl)S(=O)(=O)N"                                                                                                       
GWJ SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl)S(=O)(=O)N"                                                                                                       
GWJ InChI            InChI                1.03  "InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32)" 
GWJ InChIKey         InChI                1.03  BTOMIMSUTLPSHA-UHFFFAOYSA-N                                                                                                                                             
# 
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 
GWJ "SYSTEMATIC NAME" ACDLabs              10.04 "2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-N-(2-methyl-4-sulfamoylphenyl)acetamide"   
GWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-chloro-2-(3-chloro-5-cyano-phenyl)carbonyl-phenoxy]-N-(2-methyl-4-sulfamoyl-phenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GWJ "Create component"     2008-07-10 RCSB 
GWJ "Modify aromatic_flag" 2011-06-04 RCSB 
GWJ "Modify descriptor"    2011-06-04 RCSB 
# 
