data_1E9
# 
_chem_comp.id                                    1E9 
_chem_comp.name                                  "N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H44 Cl N7 O6 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-20 
_chem_comp.pdbx_modified_date                    2013-07-05 
_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                        874.490 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1E9 
_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        4IEH 
_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 
1E9 C1  C1  C  0  1 N N N 18.528 28.919 14.866 6.333   2.772  -0.021 C1  1E9 1   
1E9 C2  C2  C  0  1 N N R 18.114 28.264 13.531 7.154   1.535  0.351  C2  1E9 2   
1E9 C3  C3  C  0  1 N N N 19.855 28.421 15.468 4.954   2.684  0.635  C3  1E9 3   
1E9 C4  C4  C  0  1 N N N 16.950 29.055 12.875 8.574   1.681  -0.201 C4  1E9 4   
1E9 S1  S1  S  0  1 N N N 15.312 29.001 13.698 9.547   0.215  0.240  S1  1E9 5   
1E9 C5  C5  C  0  1 Y N N 14.589 27.447 13.311 11.124  0.559  -0.467 C5  1E9 6   
1E9 N1  N1  N  0  1 N N N 20.067 29.016 16.791 4.165   3.871  0.278  N1  1E9 7   
1E9 C6  C6  C  0  1 N N N 21.351 28.569 17.321 3.868   3.892  -1.161 C6  1E9 8   
1E9 C7  C7  C  0  1 N N N 20.037 30.479 16.739 2.931   3.942  1.071  C7  1E9 9   
1E9 C8  C8  C  0  1 Y N N 14.527 26.437 14.288 12.161  -0.357 -0.336 C8  1E9 10  
1E9 C9  C9  C  0  1 Y N N 13.943 25.198 13.958 13.395  -0.084 -0.891 C9  1E9 11  
1E9 C10 C10 C  0  1 Y N N 13.417 24.984 12.667 13.600  1.098  -1.579 C10 1E9 12  
1E9 C11 C11 C  0  1 Y N N 13.483 26.001 11.693 12.570  2.012  -1.711 C11 1E9 13  
1E9 C12 C12 C  0  1 Y N N 14.067 27.241 12.017 11.332  1.743  -1.164 C12 1E9 14  
1E9 N2  N2  N  0  1 N N N 17.773 26.850 13.691 6.527   0.342  -0.223 N2  1E9 15  
1E9 C13 C13 C  0  1 Y N N 17.796 25.468 10.284 4.163   -0.569 2.439  C13 1E9 16  
1E9 C14 C14 C  0  1 Y N N 17.440 24.138 10.548 3.450   -1.580 1.820  C14 1E9 17  
1E9 C15 C15 C  0  1 Y N N 17.188 23.693 11.853 3.757   -1.954 0.525  C15 1E9 18  
1E9 C16 C16 C  0  1 Y N N 17.284 24.586 12.942 4.777   -1.319 -0.156 C16 1E9 19  
1E9 C17 C17 C  0  1 Y N N 17.661 25.939 12.697 5.495   -0.303 0.463  C17 1E9 20  
1E9 C18 C18 C  0  1 Y N N 17.907 26.355 11.362 5.184   0.071  1.764  C18 1E9 21  
1E9 S2  S2  S  0  1 N N N 17.272 22.968 9.219  2.148   -2.394 2.685  S2  1E9 22  
1E9 O1  O1  O  0  1 N N N 17.520 21.618 9.748  1.995   -3.667 2.074  O1  1E9 23  
1E9 O2  O2  O  0  1 N N N 17.956 23.494 8.019  2.419   -2.224 4.070  O2  1E9 24  
1E9 C19 C19 C  0  1 Y N N 2.955  21.108 8.609  -10.971 3.356  1.887  C19 1E9 25  
1E9 C20 C20 C  0  1 Y N N 3.061  21.889 9.783  -10.874 2.037  1.493  C20 1E9 26  
1E9 C21 C21 C  0  1 Y N N 3.724  23.141 9.769  -10.043 1.689  0.431  C21 1E9 27  
1E9 C22 C22 C  0  1 Y N N 4.263  23.622 8.536  -9.313  2.676  -0.229 C22 1E9 28  
1E9 C23 C23 C  0  1 Y N N 4.167  22.832 7.362  -9.417  3.992  0.174  C23 1E9 29  
1E9 C24 C24 C  0  1 Y N N 3.515  21.582 7.400  -10.249 4.333  1.225  C24 1E9 30  
1E9 C25 C25 C  0  1 Y N N 3.749  23.843 11.071 -9.934  0.272  0.003  C25 1E9 31  
1E9 C26 C26 C  0  1 Y N N 3.143  25.114 11.238 -9.557  -0.708 0.919  C26 1E9 32  
1E9 C27 C27 C  0  1 Y N N 3.139  25.756 12.498 -9.458  -2.024 0.517  C27 1E9 33  
1E9 C28 C28 C  0  1 Y N N 3.735  25.125 13.607 -9.731  -2.372 -0.795 C28 1E9 34  
1E9 C29 C29 C  0  1 Y N N 4.347  23.861 13.460 -10.105 -1.402 -1.709 C29 1E9 35  
1E9 C30 C30 C  0  1 Y N N 4.346  23.219 12.197 -10.214 -0.084 -1.315 C30 1E9 36  
1E9 C31 C31 C  0  1 N N N 5.008  24.953 8.454  -8.411  2.307  -1.378 C31 1E9 37  
1E9 N3  N3  N  0  1 N N N 6.434  24.711 8.191  -7.210  1.637  -0.863 N3  1E9 38  
1E9 C32 C32 C  0  1 N N N 7.002  23.750 9.147  -6.322  2.594  -0.188 C32 1E9 39  
1E9 C33 C33 C  0  1 N N N 8.430  23.373 8.667  -5.124  1.846  0.402  C33 1E9 40  
1E9 N4  N4  N  0  1 N N N 9.311  24.547 8.485  -4.413  1.139  -0.673 N4  1E9 41  
1E9 C34 C34 C  0  1 N N N 8.638  25.617 7.736  -5.301  0.182  -1.347 C34 1E9 42  
1E9 C35 C35 C  0  1 N N N 7.230  25.946 8.285  -6.499  0.930  -1.937 C35 1E9 43  
1E9 C36 C36 C  0  1 Y N N 10.659 24.412 8.479  -3.274  0.504  -0.184 C36 1E9 44  
1E9 C37 C37 C  0  1 Y N N 11.515 25.491 8.132  -2.449  -0.222 -1.044 C37 1E9 45  
1E9 C38 C38 C  0  1 Y N N 12.618 22.940 8.857  -1.824  -0.029 1.659  C38 1E9 46  
1E9 C39 C39 C  0  1 Y N N 11.220 23.147 8.822  -2.945  0.592  1.165  C39 1E9 47  
1E9 C40 C40 C  0  1 Y N N 13.436 24.029 8.523  -0.986  -0.768 0.807  C40 1E9 48  
1E9 C41 C41 C  0  1 Y N N 12.897 25.259 8.178  -1.338  -0.836 -0.550 C41 1E9 49  
1E9 S3  S3  S  0  1 N N N 14.230 26.345 7.828  -0.048  -1.828 -1.250 S3  1E9 50  
1E9 N5  N5  N  0  1 N N N 15.407 25.222 8.149  0.859   -2.116 0.125  N5  1E9 51  
1E9 C42 C42 C  0  1 N N N 14.907 24.079 8.492  0.250   -1.508 1.093  C42 1E9 52  
1E9 N6  N6  N  0  1 N N N 15.624 22.935 8.812  0.755   -1.555 2.375  N6  1E9 53  
1E9 O3  O3  O  0  1 N N N 14.253 26.629 6.379  -0.625  -3.063 -1.651 O3  1E9 54  
1E9 O4  O4  O  0  1 N N N 14.260 27.469 8.775  0.721   -0.992 -2.104 O4  1E9 55  
1E9 CL1 CL1 CL 0  0 N N N 3.725  25.900 15.151 -9.604  -4.029 -1.295 CL1 1E9 56  
1E9 N7  N7  N  1  1 N N N 17.020 24.041 14.290 5.105   -1.720 -1.542 N7  1E9 57  
1E9 O5  O5  O  0  1 N N N 17.147 24.793 15.251 5.062   -2.894 -1.863 O5  1E9 58  
1E9 O6  O6  O  -1 1 N N N 16.641 22.883 14.396 5.418   -0.876 -2.362 O6  1E9 59  
1E9 H1  H1  H  0  1 N N N 18.618 30.002 14.698 6.846   3.667  0.329  H1  1E9 60  
1E9 H2  H2  H  0  1 N N N 17.731 28.727 15.599 6.218   2.819  -1.104 H2  1E9 61  
1E9 H3  H3  H  0  1 N N N 18.977 28.335 12.852 7.194   1.439  1.436  H3  1E9 62  
1E9 H4  H4  H  0  1 N N N 19.822 27.326 15.564 4.441   1.788  0.284  H4  1E9 63  
1E9 H5  H5  H  0  1 N N N 20.685 28.706 14.804 5.069   2.637  1.718  H5  1E9 64  
1E9 H6  H6  H  0  1 N N N 17.257 30.110 12.824 8.534   1.777  -1.286 H6  1E9 65  
1E9 H7  H7  H  0  1 N N N 16.819 28.662 11.856 9.040   2.569  0.226  H7  1E9 66  
1E9 H9  H9  H  0  1 N N N 21.513 29.014 18.314 3.299   3.001  -1.427 H9  1E9 67  
1E9 H10 H10 H  0  1 N N N 21.351 27.472 17.406 3.283   4.781  -1.398 H10 1E9 68  
1E9 H11 H11 H  0  1 N N N 22.157 28.884 16.642 4.800   3.909  -1.725 H11 1E9 69  
1E9 H12 H12 H  0  1 N N N 20.199 30.886 17.748 3.184   3.996  2.131  H12 1E9 70  
1E9 H13 H13 H  0  1 N N N 20.830 30.838 16.067 2.367   4.830  0.787  H13 1E9 71  
1E9 H14 H14 H  0  1 N N N 19.059 30.812 16.362 2.328   3.053  0.886  H14 1E9 72  
1E9 H15 H15 H  0  1 N N N 14.922 26.609 15.278 12.002  -1.281 0.201  H15 1E9 73  
1E9 H16 H16 H  0  1 N N N 13.898 24.410 14.695 14.202  -0.795 -0.789 H16 1E9 74  
1E9 H17 H17 H  0  1 N N N 12.961 24.036 12.423 14.566  1.309  -2.012 H17 1E9 75  
1E9 H18 H18 H  0  1 N N N 13.087 25.830 10.703 12.733  2.932  -2.253 H18 1E9 76  
1E9 H19 H19 H  0  1 N N N 14.115 28.029 11.280 10.528  2.457  -1.268 H19 1E9 77  
1E9 H20 H20 H  0  1 N N N 16.885 26.846 14.151 6.829   -0.001 -1.079 H20 1E9 78  
1E9 H21 H21 H  0  1 N N N 17.980 25.801 9.273  3.918   -0.276 3.449  H21 1E9 79  
1E9 H22 H22 H  0  1 N N N 16.919 22.661 12.026 3.199   -2.744 0.045  H22 1E9 80  
1E9 H23 H23 H  0  1 N N N 18.187 27.381 11.173 5.741   0.860  2.247  H23 1E9 81  
1E9 H24 H24 H  0  1 N N N 2.449  20.154 8.635  -11.615 3.627  2.710  H24 1E9 82  
1E9 H25 H25 H  0  1 N N N 2.630  21.526 10.704 -11.442 1.276  2.008  H25 1E9 83  
1E9 H26 H26 H  0  1 N N N 4.594  23.189 6.436  -8.856  4.759  -0.339 H26 1E9 84  
1E9 H27 H27 H  0  1 N N N 3.443  20.985 6.503  -10.327 5.364  1.537  H27 1E9 85  
1E9 H28 H28 H  0  1 N N N 2.678  25.598 10.392 -9.344  -0.437 1.943  H28 1E9 86  
1E9 H29 H29 H  0  1 N N N 2.680  26.727 12.609 -9.166  -2.784 1.227  H29 1E9 87  
1E9 H30 H30 H  0  1 N N N 4.815  23.385 14.309 -10.317 -1.678 -2.732 H30 1E9 88  
1E9 H31 H31 H  0  1 N N N 4.803  22.247 12.090 -10.511 0.671  -2.028 H31 1E9 89  
1E9 H32 H32 H  0  1 N N N 4.899  25.492 9.407  -8.940  1.635  -2.054 H32 1E9 90  
1E9 H33 H33 H  0  1 N N N 4.584  25.559 7.640  -8.121  3.209  -1.917 H33 1E9 91  
1E9 H35 H35 H  0  1 N N N 7.054  24.206 10.147 -5.970  3.333  -0.908 H35 1E9 92  
1E9 H36 H36 H  0  1 N N N 6.373  22.849 9.187  -6.867  3.096  0.611  H36 1E9 93  
1E9 H37 H37 H  0  1 N N N 8.348  22.845 7.706  -4.449  2.557  0.878  H37 1E9 94  
1E9 H38 H38 H  0  1 N N N 8.886  22.706 9.414  -5.474  1.126  1.142  H38 1E9 95  
1E9 H39 H39 H  0  1 N N N 8.540  25.302 6.687  -4.756  -0.319 -2.147 H39 1E9 96  
1E9 H40 H40 H  0  1 N N N 9.256  26.525 7.790  -5.653  -0.557 -0.627 H40 1E9 97  
1E9 H41 H41 H  0  1 N N N 7.300  26.272 9.333  -7.174  0.219  -2.413 H41 1E9 98  
1E9 H42 H42 H  0  1 N N N 6.766  26.742 7.684  -6.149  1.651  -2.677 H42 1E9 99  
1E9 H43 H43 H  0  1 N N N 11.117 26.453 7.844  -2.689  -0.296 -2.094 H43 1E9 100 
1E9 H44 H44 H  0  1 N N N 13.038 21.983 9.130  -1.584  0.051  2.709  H44 1E9 101 
1E9 H45 H45 H  0  1 N N N 10.560 22.326 9.061  -3.580  1.156  1.833  H45 1E9 102 
1E9 H46 H46 H  0  1 N N N 15.150 22.054 8.803  0.293   -1.097 3.095  H46 1E9 103 
# 
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 
1E9 O3  S3  DOUB N N 1   
1E9 C23 C24 DOUB Y N 2   
1E9 C23 C22 SING Y N 3   
1E9 C24 C19 SING Y N 4   
1E9 C34 C35 SING N N 5   
1E9 C34 N4  SING N N 6   
1E9 S3  N5  SING N N 7   
1E9 S3  C41 SING N N 8   
1E9 S3  O4  DOUB N N 9   
1E9 O2  S2  DOUB N N 10  
1E9 C37 C41 DOUB Y N 11  
1E9 C37 C36 SING Y N 12  
1E9 N5  C42 DOUB N N 13  
1E9 C41 C40 SING Y N 14  
1E9 N3  C35 SING N N 15  
1E9 N3  C31 SING N N 16  
1E9 N3  C32 SING N N 17  
1E9 C31 C22 SING N N 18  
1E9 C36 N4  SING N N 19  
1E9 C36 C39 DOUB Y N 20  
1E9 N4  C33 SING N N 21  
1E9 C42 C40 SING N N 22  
1E9 C42 N6  SING N N 23  
1E9 C40 C38 DOUB Y N 24  
1E9 C22 C21 DOUB Y N 25  
1E9 C19 C20 DOUB Y N 26  
1E9 C33 C32 SING N N 27  
1E9 N6  S2  SING N N 28  
1E9 C39 C38 SING Y N 29  
1E9 S2  O1  DOUB N N 30  
1E9 S2  C14 SING N N 31  
1E9 C21 C20 SING Y N 32  
1E9 C21 C25 SING N N 33  
1E9 C13 C14 DOUB Y N 34  
1E9 C13 C18 SING Y N 35  
1E9 C14 C15 SING Y N 36  
1E9 C25 C26 DOUB Y N 37  
1E9 C25 C30 SING Y N 38  
1E9 C26 C27 SING Y N 39  
1E9 C18 C17 DOUB Y N 40  
1E9 C11 C12 DOUB Y N 41  
1E9 C11 C10 SING Y N 42  
1E9 C15 C16 DOUB Y N 43  
1E9 C12 C5  SING Y N 44  
1E9 C30 C29 DOUB Y N 45  
1E9 C27 C28 DOUB Y N 46  
1E9 C10 C9  DOUB Y N 47  
1E9 C17 C16 SING Y N 48  
1E9 C17 N2  SING N N 49  
1E9 C4  C2  SING N N 50  
1E9 C4  S1  SING N N 51  
1E9 C16 N7  SING N N 52  
1E9 C5  S1  SING N N 53  
1E9 C5  C8  DOUB Y N 54  
1E9 C29 C28 SING Y N 55  
1E9 C2  N2  SING N N 56  
1E9 C2  C1  SING N N 57  
1E9 C28 CL1 SING N N 58  
1E9 C9  C8  SING Y N 59  
1E9 N7  O6  SING N N 60  
1E9 N7  O5  DOUB N N 61  
1E9 C1  C3  SING N N 62  
1E9 C3  N1  SING N N 63  
1E9 C7  N1  SING N N 64  
1E9 N1  C6  SING N N 65  
1E9 C1  H1  SING N N 66  
1E9 C1  H2  SING N N 67  
1E9 C2  H3  SING N N 68  
1E9 C3  H4  SING N N 69  
1E9 C3  H5  SING N N 70  
1E9 C4  H6  SING N N 71  
1E9 C4  H7  SING N N 72  
1E9 C6  H9  SING N N 73  
1E9 C6  H10 SING N N 74  
1E9 C6  H11 SING N N 75  
1E9 C7  H12 SING N N 76  
1E9 C7  H13 SING N N 77  
1E9 C7  H14 SING N N 78  
1E9 C8  H15 SING N N 79  
1E9 C9  H16 SING N N 80  
1E9 C10 H17 SING N N 81  
1E9 C11 H18 SING N N 82  
1E9 C12 H19 SING N N 83  
1E9 N2  H20 SING N N 84  
1E9 C13 H21 SING N N 85  
1E9 C15 H22 SING N N 86  
1E9 C18 H23 SING N N 87  
1E9 C19 H24 SING N N 88  
1E9 C20 H25 SING N N 89  
1E9 C23 H26 SING N N 90  
1E9 C24 H27 SING N N 91  
1E9 C26 H28 SING N N 92  
1E9 C27 H29 SING N N 93  
1E9 C29 H30 SING N N 94  
1E9 C30 H31 SING N N 95  
1E9 C31 H32 SING N N 96  
1E9 C31 H33 SING N N 97  
1E9 C32 H35 SING N N 98  
1E9 C32 H36 SING N N 99  
1E9 C33 H37 SING N N 100 
1E9 C33 H38 SING N N 101 
1E9 C34 H39 SING N N 102 
1E9 C34 H40 SING N N 103 
1E9 C35 H41 SING N N 104 
1E9 C35 H42 SING N N 105 
1E9 C37 H43 SING N N 106 
1E9 C38 H44 SING N N 107 
1E9 C39 H45 SING N N 108 
1E9 N6  H46 SING N N 109 
# 
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 
1E9 SMILES           ACDLabs              12.01 "Clc1ccc(cc1)c2ccccc2CN7CCN(c3ccc4c(c3)S(=O)(=O)N=C4NS(=O)(=O)c6cc([N+]([O-])=O)c(NC(CCN(C)C)CSc5ccccc5)cc6)CC7" 
1E9 InChI            InChI                1.03  
;InChI=1S/C42H44ClN7O6S3/c1-47(2)21-20-33(29-57-35-9-4-3-5-10-35)44-39-19-17-36(27-40(39)50(51)52)58(53,54)45-42-38-18-16-34(26-41(38)59(55,56)46-42)49-24-22-48(23-25-49)28-31-8-6-7-11-37(31)30-12-14-32(43)15-13-30/h3-19,26-27,33,44H,20-25,28-29H2,1-2H3,(H,45,46)/t33-/m1/s1
;
1E9 InChIKey         InChI                1.03  IXACTXFUQMBZJI-MGBGTMOVSA-N 
1E9 SMILES_CANONICAL CACTVS               3.370 "CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7" 
1E9 SMILES           CACTVS               3.370 "CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7" 
1E9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl" 
1E9 SMILES           "OpenEye OEToolkits" 1.7.6 "CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)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 
1E9 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide"              
1E9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1E9 "Create component" 2012-12-20 RCSB 
1E9 "Initial release"  2013-07-10 RCSB 
# 
