data_1XJ
# 
_chem_comp.id                                    1XJ 
_chem_comp.name                                  "4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H55 Cl F3 N5 O6 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-29 
_chem_comp.pdbx_modified_date                    2013-08-09 
_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                        974.613 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1XJ 
_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        4LVT 
_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 
1XJ C4  C4  C  0 1 Y N N 9.991  5.759   -4.529  8.235   1.659  -1.617 C4  1XJ 1   
1XJ C5  C5  C  0 1 Y N N 8.025  4.456   -4.125  10.339  0.701  -0.922 C5  1XJ 2   
1XJ C6  C6  C  0 1 Y N N 8.057  -1.392  -11.328 1.297   -3.049 1.640  C6  1XJ 3   
1XJ C7  C7  C  0 1 Y N N 5.785  -0.966  -10.638 1.836   -3.178 -0.716 C7  1XJ 4   
1XJ C8  C8  C  0 1 Y N N 8.451  -0.248  -10.676 2.606   -2.727 1.918  C8  1XJ 5   
1XJ C10 C10 C  0 1 Y N N 7.230  -7.608  -11.598 -4.467  -0.760 -1.776 C10 1XJ 6   
1XJ C13 C13 C  0 1 Y N N 6.466  -6.622  -12.206 -3.695  -1.855 -2.109 C13 1XJ 7   
1XJ C15 C15 C  0 1 Y N N 8.701  3.719   -3.177  10.530  0.211  -2.197 C15 1XJ 8   
1XJ C17 C17 C  0 1 Y N N 8.670  5.468   -4.808  9.187   1.431  -0.623 C17 1XJ 9   
1XJ C20 C20 C  0 1 Y N N 6.906  -8.014  -10.321 -4.989  -0.643 -0.494 C20 1XJ 10  
1XJ C21 C21 C  0 1 Y N N 9.550  -6.790  -8.461  -10.086 2.057  -0.348 C21 1XJ 11  
1XJ C22 C22 C  0 1 Y N N 5.395  -6.057  -11.535 -3.441  -2.835 -1.167 C22 1XJ 12  
1XJ C24 C24 C  0 1 Y N N 10.025 4.009   -2.918  9.584   0.445  -3.180 C24 1XJ 13  
1XJ C26 C26 C  0 1 N N N 8.216  6.257   -7.102  8.692   1.108  1.696  C26 1XJ 14  
1XJ C28 C28 C  0 1 N N N 6.874  7.122   -5.188  9.104   3.440  0.952  C28 1XJ 15  
1XJ C1  C1  C  0 1 Y N N 8.101  -4.424  -8.270  -12.261 3.636  0.308  C1  1XJ 16  
1XJ C2  C2  C  0 1 Y N N 8.873  -4.688  -9.378  -11.005 4.204  0.197  C2  1XJ 17  
1XJ C3  C3  C  0 1 Y N N 8.042  -5.346  -7.251  -12.433 2.281  0.091  C3  1XJ 18  
1XJ C9  C9  C  0 1 Y N N 6.204  0.181   -9.988  3.143   -2.855 -0.431 C9  1XJ 19  
1XJ C11 C11 C  0 1 Y N N 9.597  -5.860  -9.470  -9.917  3.419  -0.130 C11 1XJ 20  
1XJ C12 C12 C  0 1 Y N N 8.766  -6.520  -7.355  -11.349 1.490  -0.236 C12 1XJ 21  
1XJ C14 C14 C  0 1 Y N N 10.684 5.017   -3.591  8.437   1.163  -2.888 C14 1XJ 22  
1XJ C16 C16 C  0 1 Y N N 5.059  -6.440  -10.259 -3.959  -2.723 0.110  C16 1XJ 23  
1XJ C18 C18 C  0 1 Y N N 6.722  -1.732  -11.307 0.901   -3.277 0.319  C18 1XJ 24  
1XJ C19 C19 C  0 1 Y N N 7.544  0.547   -10.008 3.535   -2.628 0.886  C19 1XJ 25  
1XJ C23 C23 C  0 1 Y N N 5.849  -7.397  -9.687  -4.737  -1.633 0.447  C23 1XJ 26  
1XJ C25 C25 C  0 1 N N N 7.939  6.275   -5.786  8.977   1.959  0.741  C25 1XJ 27  
1XJ C27 C27 C  0 1 N N N 6.325  -2.982  -11.958 -0.501  -3.623 0.017  C27 1XJ 28  
1XJ C29 C29 C  0 1 N N N 7.475  7.120   -8.062  8.445   1.503  3.123  C29 1XJ 29  
1XJ C30 C30 C  0 1 N N N 5.967  7.693   -6.261  8.452   3.841  2.277  C30 1XJ 30  
1XJ C31 C31 C  0 1 N N N 6.948  2.603   -8.967  4.939   -1.031 1.903  C31 1XJ 31  
1XJ C32 C32 C  0 1 N N N 9.088  2.347   -10.070 5.662   -2.251 -0.058 C32 1XJ 32  
1XJ C33 C33 C  0 1 N N N 7.517  3.650   -8.032  6.399   -0.748 2.266  C33 1XJ 33  
1XJ C34 C34 C  0 1 N N N 9.692  3.454   -9.220  7.122   -1.969 0.305  C34 1XJ 34  
1XJ C35 C35 C  0 1 N N N 10.466 -12.952 -8.636  -2.704  3.811  -2.663 C35 1XJ 35  
1XJ C36 C36 C  0 1 N N N 10.107 -14.361 -10.597 -1.204  2.082  -1.876 C36 1XJ 36  
1XJ C37 C37 C  0 1 N N N 10.590 -14.232 -7.845  -1.554  4.819  -2.602 C37 1XJ 37  
1XJ C38 C38 C  0 1 N N N 10.339 -15.548 -9.697  -0.069  3.108  -1.823 C38 1XJ 38  
1XJ C39 C39 C  0 1 N N N 6.789  8.278   -7.374  8.979   2.913  3.379  C39 1XJ 39  
1XJ C40 C40 C  0 1 N N N 5.904  9.009   -8.359  10.509  2.896  3.353  C40 1XJ 40  
1XJ C41 C41 C  0 1 N N N 7.777  9.264   -6.804  8.494   3.408  4.743  C41 1XJ 41  
1XJ C42 C42 C  0 1 N N N 9.238  5.369   -7.739  8.601   -0.354 1.339  C42 1XJ 42  
1XJ C43 C43 C  0 1 N N N 8.879  -10.958 -9.615  -4.872  2.508  -1.160 C43 1XJ 43  
1XJ C44 C44 C  0 1 N N N 9.205  -12.072 -10.568 -3.599  1.807  -1.639 C44 1XJ 44  
1XJ C45 C45 C  0 1 N N N 9.965  -8.822  -10.295 -7.328  2.237  -0.789 C45 1XJ 45  
1XJ C46 C46 C  0 1 N N R 8.683  -9.644  -10.340 -6.031  1.509  -1.147 C46 1XJ 46  
1XJ C47 C47 C  0 1 N N N 4.354  -9.315  -8.512  -4.570  -0.033 2.772  C47 1XJ 47  
1XJ N48 N48 N  0 1 N N N 8.022  1.701   -9.340  4.856   -2.302 1.170  N48 1XJ 48  
1XJ N51 N51 N  0 1 N N N 7.615  -8.986  -9.603  -5.765  0.467  -0.152 N51 1XJ 49  
1XJ N52 N52 N  0 1 N N N 5.006  -3.343  -11.654 -0.881  -3.843 -1.257 N52 1XJ 50  
1XJ N49 N49 N  0 1 N N N 8.641  4.376   -8.695  7.205   -0.698 1.038  N49 1XJ 51  
1XJ N50 N50 N  0 1 N N N 9.568  -13.264 -9.760  -2.487  2.766  -1.652 N50 1XJ 52  
1XJ O53 O53 O  0 1 N N N 7.079  -3.702  -12.592 -1.313  -3.710 0.917  O53 1XJ 53  
1XJ O54 O54 O  0 1 N N N 6.515  -8.500  -7.344  -6.778  -1.230 1.872  O54 1XJ 54  
1XJ O55 O55 O  0 1 N N N 4.546  -6.929  -7.477  -4.962  -2.672 2.734  O55 1XJ 55  
1XJ O56 O56 O  0 1 N N N 3.060  -4.964  -11.660 -2.815  -5.269 -0.695 O56 1XJ 56  
1XJ O57 O57 O  0 1 N N N 4.491  -4.760  -13.685 -2.540  -4.365 -3.008 O57 1XJ 57  
1XJ O58 O58 O  0 1 N N N 11.248 -15.176 -8.674  -0.313  4.133  -2.791 O58 1XJ 58  
1XJ F59 F59 F  0 1 N N N 3.802  -9.859  -7.419  -4.864  1.089  1.989  F59 1XJ 59  
1XJ F60 F60 F  0 1 N N N 3.299  -8.964  -9.298  -3.187  -0.243 2.785  F60 1XJ 60  
1XJ F61 F61 F  0 1 N N N 5.030  -10.305 -9.156  -5.022  0.179  4.079  F61 1XJ 61  
1XJ S62 S62 S  0 1 N N N 10.441 -8.324  -8.602  -8.701  1.053  -0.773 S62 1XJ 62  
1XJ S63 S63 S  0 1 N N N 5.403  -7.935  -8.085  -5.396  -1.490 2.075  S63 1XJ 63  
1XJ S64 S64 S  0 1 N N N 4.372  -4.786  -12.242 -2.455  -4.232 -1.596 S64 1XJ 64  
1XJ CL6 CL6 CL 0 0 N N N 10.863 3.074   -1.739  9.831   -0.176 -4.783 CL6 1XJ 65  
1XJ H1  H1  H  0 1 N N N 10.484 6.569   -5.046  7.340   2.219  -1.390 H1  1XJ 66  
1XJ H2  H2  H  0 1 N N N 6.987  4.241   -4.334  11.077  0.518  -0.155 H2  1XJ 67  
1XJ H3  H3  H  0 1 N N N 8.777  -2.010  -11.845 0.578   -3.129 2.441  H3  1XJ 68  
1XJ H4  H4  H  0 1 N N N 4.745  -1.258  -10.623 1.533   -3.354 -1.737 H4  1XJ 69  
1XJ H5  H5  H  0 1 N N N 9.493  0.034   -10.687 2.913   -2.550 2.938  H5  1XJ 70  
1XJ H6  H6  H  0 1 N N N 8.067  -8.051  -12.118 -4.661  0.008  -2.511 H6  1XJ 71  
1XJ H7  H7  H  0 1 N N N 6.708  -6.294  -13.206 -3.289  -1.946 -3.106 H7  1XJ 72  
1XJ H8  H8  H  0 1 N N N 8.201  2.924   -2.643  11.419  -0.357 -2.428 H8  1XJ 73  
1XJ H9  H9  H  0 1 N N N 7.341  7.950   -4.634  10.159  3.714  0.971  H9  1XJ 74  
1XJ H10 H10 H  0 1 N N N 6.274  6.511   -4.497  8.609   3.965  0.135  H10 1XJ 75  
1XJ H11 H11 H  0 1 N N N 7.546  -3.500  -8.201  -13.110 4.252  0.565  H11 1XJ 76  
1XJ H12 H12 H  0 1 N N N 8.913  -3.971  -10.184 -10.875 5.263  0.367  H12 1XJ 77  
1XJ H13 H13 H  0 1 N N N 7.436  -5.155  -6.378  -13.415 1.841  0.179  H13 1XJ 78  
1XJ H14 H14 H  0 1 N N N 5.487  0.794   -9.463  3.866   -2.777 -1.230 H14 1XJ 79  
1XJ H15 H15 H  0 1 N N N 10.205 -6.047  -10.343 -8.936  3.863  -0.215 H15 1XJ 80  
1XJ H16 H16 H  0 1 N N N 8.718  -7.242  -6.554  -11.484 0.432  -0.405 H16 1XJ 81  
1XJ H17 H17 H  0 1 N N N 11.725 5.223   -3.388  7.699   1.336  -3.658 H17 1XJ 82  
1XJ H18 H18 H  0 1 N N N 4.217  -6.009  -9.737  -3.759  -3.491 0.842  H18 1XJ 83  
1XJ H19 H19 H  0 1 N N N 6.715  6.511   -8.573  7.374   1.480  3.323  H19 1XJ 84  
1XJ H20 H20 H  0 1 N N N 8.185  7.518   -8.802  8.949   0.799  3.785  H20 1XJ 85  
1XJ H21 H21 H  0 1 N N N 5.336  8.480   -5.823  8.709   4.874  2.514  H21 1XJ 86  
1XJ H22 H22 H  0 1 N N N 5.329  6.892   -6.662  7.370   3.742  2.198  H22 1XJ 87  
1XJ H23 H23 H  0 1 N N N 6.539  3.088   -9.866  4.344   -1.098 2.815  H23 1XJ 88  
1XJ H24 H24 H  0 1 N N N 6.150  2.042   -8.458  4.557   -0.224 1.278  H24 1XJ 89  
1XJ H25 H25 H  0 1 N N N 9.865  1.608   -10.314 5.288   -1.459 -0.706 H25 1XJ 90  
1XJ H26 H26 H  0 1 N N N 8.687  2.777   -11.000 5.595   -3.208 -0.576 H26 1XJ 91  
1XJ H27 H27 H  0 1 N N N 6.727  4.368   -7.766  6.466   0.208  2.785  H27 1XJ 92  
1XJ H28 H28 H  0 1 N N N 7.889  3.160   -7.120  6.772   -1.541 2.914  H28 1XJ 93  
1XJ H29 H29 H  0 1 N N N 10.227 3.002   -8.372  7.504   -2.776 0.931  H29 1XJ 94  
1XJ H30 H30 H  0 1 N N N 10.399 4.031   -9.834  7.717   -1.902 -0.606 H30 1XJ 95  
1XJ H31 H31 H  0 1 N N N 11.451 -12.634 -9.009  -3.646  4.321  -2.463 H31 1XJ 96  
1XJ H32 H32 H  0 1 N N N 10.036 -12.155 -8.011  -2.738  3.358  -3.654 H32 1XJ 97  
1XJ H33 H33 H  0 1 N N N 9.384  -14.622 -11.384 -1.214  1.601  -2.854 H33 1XJ 98  
1XJ H34 H34 H  0 1 N N N 11.055 -14.049 -11.059 -1.053  1.331  -1.102 H34 1XJ 99  
1XJ H35 H35 H  0 1 N N N 9.592  -14.603 -7.570  -1.680  5.564  -3.388 H35 1XJ 100 
1XJ H36 H36 H  0 1 N N N 11.180 -14.056 -6.933  -1.553  5.312  -1.630 H36 1XJ 101 
1XJ H37 H37 H  0 1 N N N 9.386  -15.863 -9.248  -0.025  3.551  -0.828 H37 1XJ 102 
1XJ H38 H38 H  0 1 N N N 10.761 -16.379 -10.282 0.877   2.616  -2.045 H38 1XJ 103 
1XJ H39 H39 H  0 1 N N N 5.408  9.850   -7.853  10.852  2.551  2.378  H39 1XJ 104 
1XJ H40 H40 H  0 1 N N N 6.517  9.391   -9.189  10.887  3.902  3.536  H40 1XJ 105 
1XJ H41 H41 H  0 1 N N N 5.144  8.318   -8.752  10.878  2.223  4.127  H41 1XJ 106 
1XJ H42 H42 H  0 1 N N N 8.432  8.752   -6.084  8.855   2.737  5.522  H42 1XJ 107 
1XJ H43 H43 H  0 1 N N N 8.385  9.685   -7.618  8.876   4.412  4.923  H43 1XJ 108 
1XJ H44 H44 H  0 1 N N N 7.234  10.074  -6.295  7.404   3.425  4.756  H44 1XJ 109 
1XJ H45 H45 H  0 1 N N N 9.766  4.818   -6.947  9.221   -0.553 0.465  H45 1XJ 110 
1XJ H46 H46 H  0 1 N N N 9.954  5.997   -8.289  8.951   -0.955 2.178  H46 1XJ 111 
1XJ H47 H47 H  0 1 N N N 7.954  -11.209 -9.075  -4.716  2.897  -0.154 H47 1XJ 112 
1XJ H48 H48 H  0 1 N N N 9.705  -10.850 -8.897  -5.109  3.331  -1.835 H48 1XJ 113 
1XJ H49 H49 H  0 1 N N N 10.051 -11.782 -11.209 -3.362  0.984  -0.965 H49 1XJ 114 
1XJ H50 H50 H  0 1 N N N 8.330  -12.297 -11.195 -3.755  1.418  -2.645 H50 1XJ 115 
1XJ H51 H51 H  0 1 N N N 10.780 -9.422  -10.725 -7.229  2.692  0.197  H51 1XJ 116 
1XJ H52 H52 H  0 1 N N N 9.820  -7.914  -10.899 -7.525  3.013  -1.529 H52 1XJ 117 
1XJ H53 H53 H  0 1 N N N 8.388  -9.827  -11.384 -6.130  1.054  -2.132 H53 1XJ 118 
1XJ H54 H54 H  0 1 N N N 6.966  -9.687  -9.307  -6.129  0.547  0.743  H54 1XJ 119 
1XJ H55 H55 H  0 1 N N N 4.441  -2.743  -11.087 -0.233  -3.774 -1.976 H55 1XJ 120 
# 
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 
1XJ O57 S64 DOUB N N 1   
1XJ O53 C27 DOUB N N 2   
1XJ S64 O56 DOUB N N 3   
1XJ S64 N52 SING N N 4   
1XJ S64 C22 SING N N 5   
1XJ C13 C10 DOUB Y N 6   
1XJ C13 C22 SING Y N 7   
1XJ C27 N52 SING N N 8   
1XJ C27 C18 SING N N 9   
1XJ C10 C20 SING Y N 10  
1XJ C22 C16 DOUB Y N 11  
1XJ C6  C18 DOUB Y N 12  
1XJ C6  C8  SING Y N 13  
1XJ C18 C7  SING Y N 14  
1XJ C8  C19 DOUB Y N 15  
1XJ C7  C9  DOUB Y N 16  
1XJ C36 N50 SING N N 17  
1XJ C36 C38 SING N N 18  
1XJ C44 N50 SING N N 19  
1XJ C44 C43 SING N N 20  
1XJ C46 C45 SING N N 21  
1XJ C46 C43 SING N N 22  
1XJ C46 N51 SING N N 23  
1XJ C20 C23 DOUB Y N 24  
1XJ C20 N51 SING N N 25  
1XJ C45 S62 SING N N 26  
1XJ C16 C23 SING Y N 27  
1XJ C32 N48 SING N N 28  
1XJ C32 C34 SING N N 29  
1XJ C19 C9  SING Y N 30  
1XJ C19 N48 SING N N 31  
1XJ N50 C35 SING N N 32  
1XJ C38 O58 SING N N 33  
1XJ C23 S63 SING N N 34  
1XJ C11 C2  DOUB Y N 35  
1XJ C11 C21 SING Y N 36  
1XJ C2  C1  SING Y N 37  
1XJ N48 C31 SING N N 38  
1XJ F60 C47 SING N N 39  
1XJ C34 N49 SING N N 40  
1XJ F61 C47 SING N N 41  
1XJ C31 C33 SING N N 42  
1XJ N49 C33 SING N N 43  
1XJ N49 C42 SING N N 44  
1XJ O58 C37 SING N N 45  
1XJ C35 C37 SING N N 46  
1XJ S62 C21 SING N N 47  
1XJ C47 S63 SING N N 48  
1XJ C47 F59 SING N N 49  
1XJ C21 C12 DOUB Y N 50  
1XJ C40 C39 SING N N 51  
1XJ C1  C3  DOUB Y N 52  
1XJ S63 O55 DOUB N N 53  
1XJ S63 O54 DOUB N N 54  
1XJ C29 C39 SING N N 55  
1XJ C29 C26 SING N N 56  
1XJ C42 C26 SING N N 57  
1XJ C39 C41 SING N N 58  
1XJ C39 C30 SING N N 59  
1XJ C12 C3  SING Y N 60  
1XJ C26 C25 DOUB N N 61  
1XJ C30 C28 SING N N 62  
1XJ C25 C28 SING N N 63  
1XJ C25 C17 SING N N 64  
1XJ C17 C4  DOUB Y N 65  
1XJ C17 C5  SING Y N 66  
1XJ C4  C14 SING Y N 67  
1XJ C5  C15 DOUB Y N 68  
1XJ C14 C24 DOUB Y N 69  
1XJ C15 C24 SING Y N 70  
1XJ C24 CL6 SING N N 71  
1XJ C4  H1  SING N N 72  
1XJ C5  H2  SING N N 73  
1XJ C6  H3  SING N N 74  
1XJ C7  H4  SING N N 75  
1XJ C8  H5  SING N N 76  
1XJ C10 H6  SING N N 77  
1XJ C13 H7  SING N N 78  
1XJ C15 H8  SING N N 79  
1XJ C28 H9  SING N N 80  
1XJ C28 H10 SING N N 81  
1XJ C1  H11 SING N N 82  
1XJ C2  H12 SING N N 83  
1XJ C3  H13 SING N N 84  
1XJ C9  H14 SING N N 85  
1XJ C11 H15 SING N N 86  
1XJ C12 H16 SING N N 87  
1XJ C14 H17 SING N N 88  
1XJ C16 H18 SING N N 89  
1XJ C29 H19 SING N N 90  
1XJ C29 H20 SING N N 91  
1XJ C30 H21 SING N N 92  
1XJ C30 H22 SING N N 93  
1XJ C31 H23 SING N N 94  
1XJ C31 H24 SING N N 95  
1XJ C32 H25 SING N N 96  
1XJ C32 H26 SING N N 97  
1XJ C33 H27 SING N N 98  
1XJ C33 H28 SING N N 99  
1XJ C34 H29 SING N N 100 
1XJ C34 H30 SING N N 101 
1XJ C35 H31 SING N N 102 
1XJ C35 H32 SING N N 103 
1XJ C36 H33 SING N N 104 
1XJ C36 H34 SING N N 105 
1XJ C37 H35 SING N N 106 
1XJ C37 H36 SING N N 107 
1XJ C38 H37 SING N N 108 
1XJ C38 H38 SING N N 109 
1XJ C40 H39 SING N N 110 
1XJ C40 H40 SING N N 111 
1XJ C40 H41 SING N N 112 
1XJ C41 H42 SING N N 113 
1XJ C41 H43 SING N N 114 
1XJ C41 H44 SING N N 115 
1XJ C42 H45 SING N N 116 
1XJ C42 H46 SING N N 117 
1XJ C43 H47 SING N N 118 
1XJ C43 H48 SING N N 119 
1XJ C44 H49 SING N N 120 
1XJ C44 H50 SING N N 121 
1XJ C45 H51 SING N N 122 
1XJ C45 H52 SING N N 123 
1XJ C46 H53 SING N N 124 
1XJ N51 H54 SING N N 125 
1XJ N52 H55 SING N N 126 
# 
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 
1XJ SMILES           ACDLabs              12.01 "Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7" 
1XJ InChI            InChI                1.03  
;InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
;
1XJ InChIKey         InChI                1.03  JLYAXFNOILIKPP-KXQOOQHDSA-N 
1XJ SMILES_CANONICAL CACTVS               3.385 "CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7" 
1XJ SMILES           CACTVS               3.385 "CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[CH](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7" 
1XJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)N[C@H](CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C" 
1XJ SMILES           "OpenEye OEToolkits" 1.7.6 "CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C" 
# 
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 
1XJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide" 
1XJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1XJ "Create component" 2013-07-29 RCSB 
1XJ "Initial release"  2013-08-14 RCSB 
# 
