data_628
# 
_chem_comp.id                                    628 
_chem_comp.name                                  4-{[6-(2,6-DICHLOROBENZOYL)IMIDAZO[1,2-A]PYRIDIN-2-YL]AMINO}BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 Cl2 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-15 
_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                        461.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     628 
_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        1YKR 
_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 
628 C1   C1   C  0 1 Y N N -1.241 31.410 9.762  -2.894 0.691  0.205  C1   628 1  
628 C2   C2   C  0 1 Y N N -0.556 30.348 9.126  -2.055 1.708  0.604  C2   628 2  
628 N3   N3   N  0 1 Y N N 0.401  30.590 8.250  -0.708 1.569  0.497  N3   628 3  
628 C4   C4   C  0 1 Y N N 0.765  31.851 7.886  -0.162 0.417  -0.010 C4   628 4  
628 C5   C5   C  0 1 Y N N 0.148  33.009 8.446  -1.002 -0.638 -0.426 C5   628 5  
628 C6   C6   C  0 1 Y N N -0.889 32.761 9.403  -2.348 -0.507 -0.322 C6   628 6  
628 C10  C10  C  0 1 Y N N 1.096  29.655 7.599  0.335  2.404  0.813  C10  628 7  
628 C11  C11  C  0 1 Y N N 1.967  30.436 6.806  1.479  1.748  0.494  C11  628 8  
628 N12  N12  N  0 1 Y N N 1.788  31.788 6.966  1.157  0.550  -0.007 N12  628 9  
628 S1   S1   S  0 1 N N N 6.951  25.495 7.453  7.441  -1.243 -0.448 S1   628 10 
628 C14  C14  C  0 1 Y N N 5.745  26.715 7.099  6.055  -0.206 -0.119 C14  628 11 
628 C15  C15  C  0 1 Y N N 5.652  27.191 5.752  4.868  -0.761 0.323  C15  628 12 
628 C16  C16  C  0 1 Y N N 4.704  28.166 5.423  3.781  0.050  0.587  C16  628 13 
628 C17  C17  C  0 1 Y N N 3.837  28.675 6.433  3.878  1.423  0.397  C17  628 14 
628 C18  C18  C  0 1 Y N N 3.930  28.194 7.803  5.070  1.976  -0.052 C18  628 15 
628 C19  C19  C  0 1 Y N N 4.893  27.204 8.140  6.155  1.160  -0.309 C19  628 16 
628 C23  C23  C  0 1 N N N -2.295 31.108 10.775 -4.355 0.848  0.324  C23  628 17 
628 C24  C24  C  0 1 Y N N -2.462 29.671 11.262 -5.249 -0.270 -0.037 C24  628 18 
628 C25  C25  C  0 1 Y N N -1.443 28.995 12.106 -5.790 -0.351 -1.324 C25  628 19 
628 C26  C26  C  0 1 Y N N -1.636 27.671 12.546 -6.620 -1.403 -1.655 C26  628 20 
628 C27  C27  C  0 1 Y N N -2.788 26.943 12.170 -6.928 -2.369 -0.714 C27  628 21 
628 C28  C28  C  0 1 Y N N -3.793 27.537 11.355 -6.402 -2.293 0.564  C28  628 22 
628 C29  C29  C  0 1 Y N N -3.640 28.875 10.885 -5.565 -1.251 0.909  C29  628 23 
628 O33  O33  O  0 1 N N N -3.009 31.991 11.256 -4.824 1.898  0.719  O33  628 24 
628 O34  O34  O  0 1 N N N 7.581  25.180 6.197  8.261  -0.516 -1.353 O34  628 25 
628 N35  N35  N  0 1 N N N 2.894  29.664 5.964  2.779  2.245  0.657  N35  628 26 
628 CL2  CL2  CL 0 0 N N N -0.302 29.639 12.507 -5.406 0.861  -2.506 CL2  628 27 
628 CL1  CL1  CL 0 0 N N N -4.626 29.418 10.101 -4.906 -1.157 2.512  CL1  628 28 
628 N1   N1   N  0 1 N N N 6.229  24.131 7.988  8.314  -1.362 0.954  N1   628 29 
628 O1   O1   O  0 1 N N N 7.781  25.956 8.538  6.907  -2.539 -0.681 O1   628 30 
628 H2   H2   H  0 1 N N N -0.819 29.327 9.360  -2.470 2.621  1.006  H2   628 31 
628 H5   H5   H  0 1 N N N 0.444  34.009 8.166  -0.575 -1.547 -0.825 H5   628 32 
628 H6   H6   H  0 1 N N N -1.410 33.591 9.858  -2.999 -1.308 -0.637 H6   628 33 
628 H10  H10  H  0 1 N N N 1.014  28.580 7.662  0.259  3.395  1.235  H10  628 34 
628 H15  H15  H  0 1 N N N 6.312  26.799 4.992  4.793  -1.828 0.471  H15  628 35 
628 H16  H16  H  0 1 N N N 4.630  28.531 4.409  2.855  -0.384 0.936  H16  628 36 
628 H18  H18  H  0 1 N N N 3.270  28.588 8.561  5.149  3.043  -0.201 H18  628 37 
628 H19  H19  H  0 1 N N N 4.979  26.832 9.150  7.082  1.590  -0.658 H19  628 38 
628 H26  H26  H  0 1 N N N -0.894 27.206 13.179 -7.035 -1.469 -2.650 H26  628 39 
628 H27  H27  H  0 1 N N N -2.907 25.923 12.505 -7.581 -3.187 -0.978 H27  628 40 
628 H28  H28  H  0 1 N N N -4.675 26.972 11.092 -6.646 -3.051 1.293  H28  628 41 
628 H35  H35  H  0 1 N N N 2.869  29.839 4.980  2.915  3.159  0.950  H35  628 42 
628 HN11 1HN1 H  0 0 N N N 6.814  23.689 8.668  9.237  -1.063 0.978  HN11 628 43 
628 HN12 2HN1 H  0 0 N N N 6.081  23.508 7.220  7.901  -1.726 1.753  HN12 628 44 
# 
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 
628 C1  C2   DOUB Y N 1  
628 C1  C6   SING Y N 2  
628 C1  C23  SING N N 3  
628 C2  N3   SING Y N 4  
628 C2  H2   SING N N 5  
628 N3  C4   SING Y N 6  
628 N3  C10  SING Y N 7  
628 C4  C5   SING Y N 8  
628 C4  N12  DOUB Y N 9  
628 C5  C6   DOUB Y N 10 
628 C5  H5   SING N N 11 
628 C6  H6   SING N N 12 
628 C10 C11  DOUB Y N 13 
628 C10 H10  SING N N 14 
628 C11 N12  SING Y N 15 
628 C11 N35  SING N N 16 
628 S1  C14  SING N N 17 
628 S1  O34  DOUB N N 18 
628 S1  N1   SING N N 19 
628 S1  O1   DOUB N N 20 
628 C14 C15  SING Y N 21 
628 C14 C19  DOUB Y N 22 
628 C15 C16  DOUB Y N 23 
628 C15 H15  SING N N 24 
628 C16 C17  SING Y N 25 
628 C16 H16  SING N N 26 
628 C17 C18  DOUB Y N 27 
628 C17 N35  SING N N 28 
628 C18 C19  SING Y N 29 
628 C18 H18  SING N N 30 
628 C19 H19  SING N N 31 
628 C23 C24  SING N N 32 
628 C23 O33  DOUB N N 33 
628 C24 C25  SING Y N 34 
628 C24 C29  DOUB Y N 35 
628 C25 C26  DOUB Y N 36 
628 C25 CL2  SING N N 37 
628 C26 C27  SING Y N 38 
628 C26 H26  SING N N 39 
628 C27 C28  DOUB Y N 40 
628 C27 H27  SING N N 41 
628 C28 C29  SING Y N 42 
628 C28 H28  SING N N 43 
628 C29 CL1  SING N N 44 
628 N35 H35  SING N N 45 
628 N1  HN11 SING N N 46 
628 N1  HN12 SING N N 47 
# 
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 
628 SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)Nc2nc3ccc(cn3c2)C(=O)c4c(Cl)cccc4Cl                                                                                              
628 InChI            InChI                1.02b InChI=1/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)/f/h23H2 
628 InChIKey         InChI                1.02b UQAWGIKJINAKIZ-TWSYTRIPCC                                                                                                                            
628 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2cn3cc(ccc3n2)C(=O)c4c(Cl)cccc4Cl)cc1                                                                                            
628 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2cn3cc(ccc3n2)C(=O)c4c(Cl)cccc4Cl)cc1                                                                                            
628 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)C(=O)c2ccc3nc(cn3c2)Nc4ccc(cc4)S(=O)(=O)N)Cl                                                                                          
628 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)C(=O)c2ccc3nc(cn3c2)Nc4ccc(cc4)S(=O)(=O)N)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 
628 "SYSTEMATIC NAME" ACDLabs              10.04 4-({6-[(2,6-dichlorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-yl}amino)benzenesulfonamide 
628 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[6-(2,6-dichlorophenyl)carbonylimidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide   
# 
