data_GAX
# 
_chem_comp.id                                    GAX 
_chem_comp.name                                  1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N6 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-25 
_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                        444.531 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GAX 
_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        ? 
_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 
GAX N6   N6   N 0 1 Y N N 92.361  -9.980  15.835 -3.367 3.104  1.150  N6   GAX 1  
GAX N1   N1   N 0 1 N N N 100.461 -11.128 18.218 2.454  -1.700 -0.673 N1   GAX 2  
GAX C2   C2   C 0 1 Y N N 99.342  -11.241 18.973 1.348  -1.971 0.141  C2   GAX 3  
GAX N2   N2   N 0 1 N N N 101.905 -11.520 16.496 4.400  -0.481 -1.093 N2   GAX 4  
GAX N3   N3   N 0 1 Y N N 103.730 -11.791 15.011 6.373  0.821  -1.388 N3   GAX 5  
GAX C4   C4   C 0 1 Y N N 97.516  -10.017 20.073 -0.978 -2.504 0.375  C4   GAX 6  
GAX N4   N4   N 0 1 N N N 95.646  -8.517  19.117 -3.335 -1.391 -0.511 N4   GAX 7  
GAX C5   C5   C 0 1 Y N N 97.099  -11.279 20.550 -0.838 -2.509 1.750  C5   GAX 8  
GAX C6   C6   C 0 1 Y N N 97.758  -12.459 20.245 0.394  -2.252 2.323  C6   GAX 9  
GAX O1   O1   O 0 1 N N N 95.930  -8.713  21.617 -2.291 -3.304 -1.669 O1   GAX 10 
GAX O2   O2   O 0 1 N N N 97.409  -7.362  20.443 -3.281 -3.590 0.608  O2   GAX 11 
GAX O3   O3   O 0 1 N N N 100.612 -13.160 17.318 3.309  -0.311 0.835  O3   GAX 12 
GAX C7   C7   C 0 1 N N N 100.956 -11.999 17.330 3.385  -0.812 -0.270 C7   GAX 13 
GAX C8   C8   C 0 1 Y N N 102.737 -12.314 15.763 5.360  0.434  -0.678 C8   GAX 14 
GAX C10  C10  C 0 1 Y N N 104.394 -12.758 14.301 7.189  1.700  -0.836 C10  GAX 15 
GAX C9   C9   C 0 1 Y N N 103.871 -14.025 14.504 6.850  2.073  0.399  C9   GAX 16 
GAX S2   S2   S 0 1 Y N N 102.515 -14.022 15.602 5.377  1.214  0.843  S2   GAX 17 
GAX C3   C3   C 0 1 Y N N 98.648  -10.053 19.262 0.111  -2.235 -0.431 C3   GAX 18 
GAX C1   C1   C 0 1 Y N N 98.908  -12.456 19.469 1.487  -1.983 1.523  C1   GAX 19 
GAX S1   S1   S 0 1 N N N 96.679  -8.604  20.399 -2.549 -2.839 -0.351 S1   GAX 20 
GAX C14  C14  C 0 1 N N N 95.923  -7.542  18.039 -4.188 -0.872 0.569  C14  GAX 21 
GAX C13  C13  C 0 1 N N N 95.223  -7.950  16.736 -3.762 0.567  0.878  C13  GAX 22 
GAX N5   N5   N 0 1 N N N 93.810  -8.377  16.895 -3.780 1.356  -0.361 N5   GAX 23 
GAX C12  C12  C 0 1 N N N 93.583  -9.229  18.083 -2.806 0.842  -1.334 C12  GAX 24 
GAX C11  C11  C 0 1 N N N 94.203  -8.623  19.347 -3.193 -0.586 -1.733 C11  GAX 25 
GAX C15  C15  C 0 1 Y N N 93.304  -9.015  15.723 -3.557 2.703  -0.097 C15  GAX 26 
GAX C19  C19  C 0 1 Y N N 93.748  -8.656  14.444 -3.536 3.616  -1.146 C19  GAX 27 
GAX C18  C18  C 0 1 Y N N 93.231  -9.279  13.306 -3.314 4.953  -0.869 C18  GAX 28 
GAX C17  C17  C 0 1 Y N N 92.273  -10.264 13.467 -3.119 5.333  0.452  C17  GAX 29 
GAX C16  C16  C 0 1 Y N N 91.856  -10.591 14.753 -3.153 4.373  1.443  C16  GAX 30 
GAX H2   H2   H 0 1 N N N 102.003 -10.528 16.412 4.460  -0.881 -1.975 H2   GAX 31 
GAX H10  H10  H 0 1 N N N 105.234 -12.554 13.653 8.061  2.085  -1.344 H10  GAX 32 
GAX H9   H9   H 0 1 N N N 104.260 -14.916 14.034 7.384  2.778  1.018  H9   GAX 33 
GAX H1   H1   H 0 1 N N N 100.985 -10.285 18.340 2.550  -2.150 -1.526 H1   GAX 34 
GAX H3   H3   H 0 1 N N N 99.008  -9.128  18.837 0.000  -2.231 -1.506 H3   GAX 35 
GAX H5   H5   H 0 1 N N N 96.225  -11.327 21.183 -1.691 -2.719 2.378  H5   GAX 36 
GAX H6   H6   H 0 1 N N N 97.370  -13.396 20.617 0.501  -2.256 3.398  H6   GAX 37 
GAX H1A  H1A  H 0 1 N N N 99.445  -13.370 19.260 2.449  -1.782 1.971  H1A  GAX 38 
GAX H141 H141 H 0 0 N N N 97.008  -7.501  17.864 -5.231 -0.885 0.250  H141 GAX 39 
GAX H142 H142 H 0 0 N N N 95.542  -6.558  18.349 -4.070 -1.491 1.459  H142 GAX 40 
GAX H131 H131 H 0 0 N N N 95.782  -8.794  16.306 -4.454 1.005  1.597  H131 GAX 41 
GAX H132 H132 H 0 0 N N N 95.209  -7.056  16.096 -2.755 0.567  1.295  H132 GAX 42 
GAX H121 H121 H 0 0 N N N 92.499  -9.335  18.238 -2.804 1.479  -2.218 H121 GAX 43 
GAX H122 H122 H 0 0 N N N 94.059  -10.204 17.901 -1.812 0.838  -0.886 H122 GAX 44 
GAX H111 H111 H 0 0 N N N 93.775  -7.628  19.540 -2.411 -1.010 -2.362 H111 GAX 45 
GAX H112 H112 H 0 0 N N N 93.995  -9.255  20.223 -4.138 -0.575 -2.276 H112 GAX 46 
GAX H19  H19  H 0 1 N N N 94.500  -7.888  14.337 -3.691 3.286  -2.163 H19  GAX 47 
GAX H18  H18  H 0 1 N N N 93.572  -8.998  12.321 -3.293 5.685  -1.663 H18  GAX 48 
GAX H17  H17  H 0 1 N N N 91.856  -10.770 12.609 -2.944 6.369  0.701  H17  GAX 49 
GAX H16  H16  H 0 1 N N N 91.106  -11.357 14.884 -3.002 4.664  2.472  H16  GAX 50 
# 
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 
GAX C18 C17  DOUB N N 1  
GAX C18 C19  SING N N 2  
GAX C17 C16  SING Y N 3  
GAX C10 C9   DOUB Y N 4  
GAX C10 N3   SING N N 5  
GAX C19 C15  DOUB N N 6  
GAX C9  S2   SING Y N 7  
GAX C16 N6   DOUB N N 8  
GAX N3  C8   DOUB Y N 9  
GAX S2  C8   SING N N 10 
GAX C15 N6   SING N N 11 
GAX C15 N5   SING N N 12 
GAX C8  N2   SING Y N 13 
GAX N2  C7   SING N N 14 
GAX C13 N5   SING N N 15 
GAX C13 C14  SING N N 16 
GAX N5  C12  SING N N 17 
GAX O3  C7   DOUB Y N 18 
GAX C7  N1   SING Y N 19 
GAX C14 N4   SING N N 20 
GAX C12 C11  SING Y N 21 
GAX N1  C2   SING N N 22 
GAX C2  C3   DOUB Y N 23 
GAX C2  C1   SING Y N 24 
GAX N4  C11  SING N N 25 
GAX N4  S1   SING Y N 26 
GAX C3  C4   SING N N 27 
GAX C1  C6   DOUB N N 28 
GAX C4  S1   SING N N 29 
GAX C4  C5   DOUB N N 30 
GAX C6  C5   SING N N 31 
GAX S1  O2   DOUB N N 32 
GAX S1  O1   DOUB N N 33 
GAX N2  H2   SING N N 34 
GAX C10 H10  SING N N 35 
GAX C9  H9   SING N N 36 
GAX N1  H1   SING N N 37 
GAX C3  H3   SING N N 38 
GAX C5  H5   SING N N 39 
GAX C6  H6   SING N N 40 
GAX C1  H1A  SING N N 41 
GAX C14 H141 SING N N 42 
GAX C14 H142 SING Y N 43 
GAX C13 H131 SING N N 44 
GAX C13 H132 SING Y N 45 
GAX C12 H121 SING N N 46 
GAX C12 H122 SING Y N 47 
GAX C11 H111 SING Y N 48 
GAX C11 H112 SING N N 49 
GAX C19 H19  SING Y N 50 
GAX C18 H18  SING N N 51 
GAX C17 H17  SING Y N 52 
GAX C16 H16  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 
GAX SMILES           ACDLabs              10.04 O=C(Nc1cccc(c1)S(=O)(=O)N3CCN(c2ncccc2)CC3)Nc4nccs4                                                                                                              
GAX InChI            InChI                1.02b InChI=1/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)/f/h22-23H 
GAX InChIKey         InChI                1.02b NJPVZSIGDRLLTD-PDJAEHLQCD                                                                                                                                        
GAX SMILES_CANONICAL CACTVS               3.341 O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4ccccn4                                                                                                            
GAX SMILES           CACTVS               3.341 O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4ccccn4                                                                                                            
GAX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccnc(c1)N2CCN(CC2)S(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs4                                                                                                            
GAX SMILES           "OpenEye OEToolkits" 1.5.0 c1ccnc(c1)N2CCN(CC2)S(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs4                                                                                                            
# 
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 
GAX "SYSTEMATIC NAME" ACDLabs              10.04 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea 
GAX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-(1,3-thiazol-2-yl)urea   
# 
