data_1Y1
# 
_chem_comp.id                                    1Y1 
_chem_comp.name                                  "4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H52 Cl N7 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-30 
_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                        922.487 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1Y1 
_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        4LXE 
_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 
1Y1 C1   C1   C  0  1 Y N N -36.844 -20.512 -22.345 -7.083  1.011  -4.026 C1   1Y1 1   
1Y1 C2   C2   C  0  1 Y N N -37.248 -20.853 -23.605 -6.827  2.172  -3.326 C2   1Y1 2   
1Y1 C3   C3   C  0  1 Y N N -37.962 -23.381 -25.823 -5.288  4.179  -1.539 C3   1Y1 3   
1Y1 C4   C4   C  0  1 Y N N -39.056 -21.260 -25.884 -7.196  3.748  -0.130 C4   1Y1 4   
1Y1 C5   C5   C  0  1 Y N N -46.874 -21.697 -23.043 0.546   0.863  2.993  C5   1Y1 5   
1Y1 C6   C6   C  0  1 Y N N -49.472 -27.162 -20.017 -0.129  -5.592 0.856  C6   1Y1 6   
1Y1 CL6  CL6  CL 0  0 N N N -39.574 -22.969 -29.381 -5.543  7.170  1.093  CL6  1Y1 7   
1Y1 C7   C7   C  0  1 Y N N -45.501 -21.887 -22.984 -0.788  0.880  2.703  C7   1Y1 8   
1Y1 C8   C8   C  0  1 Y N N -52.696 -25.480 -19.289 6.852   1.920  0.585  C8   1Y1 9   
1Y1 C9   C9   C  0  1 Y N N -37.163 -21.321 -21.290 -7.168  -0.198 -3.359 C9   1Y1 10  
1Y1 C10  C10  C  0  1 Y N N -49.004 -26.687 -21.220 0.474   -4.585 1.574  C10  1Y1 11  
1Y1 C11  C11  C  0  1 Y N N -52.462 -25.215 -20.616 6.173   1.934  1.786  C11  1Y1 12  
1Y1 C12  C12  C  0  1 Y N N -38.326 -23.608 -27.132 -5.040  5.342  -0.838 C12  1Y1 13  
1Y1 C13  C13  C  0  1 Y N N -39.427 -21.480 -27.192 -6.936  4.909  0.569  C13  1Y1 14  
1Y1 C14  C14  C  0  1 Y N N -48.815 -24.470 -17.735 -0.267  -4.423 -2.565 C14  1Y1 15  
1Y1 C15  C15  C  0  1 Y N N -48.263 -24.607 -20.229 0.687   -3.244 -0.412 C15  1Y1 16  
1Y1 C16  C16  C  0  1 Y N N -45.824 -24.189 -22.623 -0.624  -1.317 1.717  C16  1Y1 17  
1Y1 C17  C17  C  0  1 Y N N -51.677 -23.039 -20.054 6.139   -0.463 1.804  C17  1Y1 18  
1Y1 C18  C18  C  0  1 Y N N -49.429 -25.380 -16.904 -0.837  -5.631 -2.695 C18  1Y1 19  
1Y1 C19  C19  C  0  1 Y N N -48.753 -25.064 -19.018 0.082   -4.263 -1.151 C19  1Y1 20  
1Y1 C20  C20  C  0  1 Y N N -38.353 -22.222 -25.185 -6.371  3.376  -1.190 C20  1Y1 21  
1Y1 C21  C21  C  0  1 Y N N -38.001 -21.991 -23.810 -6.647  2.128  -1.944 C21  1Y1 22  
1Y1 C22  C22  C  0  1 Y N N -47.751 -22.752 -22.922 1.324   -0.248 2.649  C22  1Y1 23  
1Y1 C23  C23  C  0  1 Y N N -38.368 -22.810 -22.734 -6.727  0.910  -1.275 C23  1Y1 24  
1Y1 C24  C24  C  0  1 Y N N -49.335 -26.311 -18.938 -0.329  -5.447 -0.513 C24  1Y1 25  
1Y1 C25  C25  C  0  1 Y N N -44.928 -23.143 -22.774 -1.384  -0.206 2.064  C25  1Y1 26  
1Y1 C26  C26  C  0  1 Y N N -52.424 -24.551 -18.299 7.173   0.709  -0.016 C26  1Y1 27  
1Y1 C27  C27  C  0  1 Y N N -51.904 -23.331 -18.715 6.813   -0.484 0.598  C27  1Y1 28  
1Y1 C28  C28  C  0  1 Y N N -48.411 -25.448 -21.305 0.883   -3.411 0.945  C28  1Y1 29  
1Y1 C29  C29  C  0  1 Y N N -37.929 -22.452 -21.460 -6.990  -0.250 -1.984 C29  1Y1 30  
1Y1 C30  C30  C  0  1 Y N N -47.194 -23.996 -22.701 0.729   -1.344 2.006  C30  1Y1 31  
1Y1 C31  C31  C  0  1 Y N N -51.953 -24.000 -21.000 5.817   0.745  2.396  C31  1Y1 32  
1Y1 C32  C32  C  0  1 Y N N -39.072 -22.665 -27.789 -5.861  5.707  0.215  C32  1Y1 33  
1Y1 C33  C33  C  0  1 N N N -49.232 -22.528 -22.927 2.763   -0.266 2.961  C33  1Y1 34  
1Y1 C34  C34  C  0  1 N N N -53.417 -25.467 -14.150 9.686   2.928  -3.686 C34  1Y1 35  
1Y1 C35  C35  C  0  1 N N N -53.595 -27.881 -14.864 8.034   1.118  -4.155 C35  1Y1 36  
1Y1 C36  C36  C  0  1 N N N -42.660 -22.234 -22.626 -2.980  -0.391 0.339  C36  1Y1 37  
1Y1 C37  C37  C  0  1 N N N -43.033 -24.511 -23.508 -3.353  1.080  2.225  C37  1Y1 38  
1Y1 C38  C38  C  0  1 N N N -41.266 -22.636 -22.212 -4.487  -0.433 0.075  C38  1Y1 39  
1Y1 C39  C39  C  0  1 N N N -41.610 -24.893 -23.142 -4.860  1.038  1.960  C39  1Y1 40  
1Y1 C40  C40  C  0  1 N N N -54.022 -25.887 -12.820 10.318  2.639  -5.050 C40  1Y1 41  
1Y1 C41  C41  C  0  1 N N N -54.140 -28.155 -13.476 8.730   0.899  -5.501 C41  1Y1 42  
1Y1 C42  C42  C  0  1 N N N -53.753 -26.428 -15.278 9.055   1.643  -3.141 C42  1Y1 43  
1Y1 C43  C43  C  0  1 N N N -38.377 -25.220 -16.411 -9.802  -3.881 -0.973 C43  1Y1 44  
1Y1 C44  C44  C  0  1 N N N -37.929 -25.364 -18.930 -8.378  -4.660 0.824  C44  1Y1 45  
1Y1 C45  C45  C  0  1 N N N -39.262 -24.021 -22.919 -6.533  0.855  0.219  C45  1Y1 46  
1Y1 C46  C46  C  0  1 N N N -52.963 -26.213 -16.561 8.353   1.940  -1.814 C46  1Y1 47  
1Y1 C47  C47  C  0  1 N N N -39.038 -23.310 -18.006 -7.394  -3.833 -1.228 C47  1Y1 48  
1Y1 C48  C48  C  0  1 N N N -38.754 -22.481 -19.252 -7.344  -2.597 -2.128 C48  1Y1 49  
1Y1 N49  N49  N  0  1 Y N N -49.734 -26.485 -17.644 -0.885  -6.258 -1.480 N49  1Y1 50  
1Y1 N50  N50  N  0  1 N N N -43.524 -23.414 -22.661 -2.743  -0.179 1.774  N50  1Y1 51  
1Y1 N51  N51  N  0  1 N N N -40.732 -23.687 -23.139 -5.096  0.826  0.525  N51  1Y1 52  
1Y1 N52  N52  N  0  1 N N N -52.692 -24.825 -16.930 7.854   0.690  -1.235 N52  1Y1 53  
1Y1 N53  N53  N  0  1 N N N -50.030 -23.677 -23.166 3.332   0.788  3.579  N53  1Y1 54  
1Y1 N54  N54  N  0  1 N N N -38.189 -24.507 -17.741 -8.515  -3.708 -0.286 N54  1Y1 55  
1Y1 N55  N55  N  1  1 N N N -51.591 -22.283 -17.761 7.159   -1.777 -0.034 N55  1Y1 56  
1Y1 O56  O56  O  0  1 N N N -51.265 -21.181 -18.199 8.226   -1.909 -0.606 O56  1Y1 57  
1Y1 O57  O57  O  0  1 N N N -49.772 -21.464 -22.619 3.438   -1.232 2.662  O57  1Y1 58  
1Y1 O58  O58  O  -1 1 N N N -51.654 -22.506 -16.551 6.375   -2.708 0.017  O58  1Y1 59  
1Y1 O59  O59  O  0  1 N N N -52.229 -22.354 -22.976 5.209   -0.482 4.556  O59  1Y1 60  
1Y1 O60  O60  O  0  1 N N N -52.256 -24.848 -23.438 5.245   2.018  4.538  O60  1Y1 61  
1Y1 O61  O61  O  0  1 N N N -53.632 -27.227 -12.520 9.321   2.125  -5.936 O61  1Y1 62  
1Y1 O62  O62  O  0  1 N N N -47.984 -25.117 -22.561 1.476   -2.425 1.669  O62  1Y1 63  
1Y1 O63  O63  O  0  1 N N N -38.177 -23.246 -20.323 -7.069  -1.441 -1.334 O63  1Y1 64  
1Y1 S64  S64  S  0  1 N N N -51.719 -23.697 -22.751 4.950   0.768  3.930  S64  1Y1 65  
1Y1 H1   H1   H  0  1 N N N -36.276 -19.608 -22.183 -7.223  1.046  -5.096 H1   1Y1 66  
1Y1 H2   H2   H  0  1 N N N -36.977 -20.229 -24.444 -6.765  3.115  -3.849 H2   1Y1 67  
1Y1 H3   H3   H  0  1 N N N -37.369 -24.113 -25.295 -4.646  3.895  -2.360 H3   1Y1 68  
1Y1 H4   H4   H  0  1 N N N -39.316 -20.329 -25.402 -8.036  3.128  0.145  H4   1Y1 69  
1Y1 H5   H5   H  0  1 N N N -47.264 -20.700 -23.187 1.002   1.710  3.484  H5   1Y1 70  
1Y1 H6   H6   H  0  1 N N N -49.919 -28.140 -19.922 -0.441  -6.498 1.354  H6   1Y1 71  
1Y1 H7   H7   H  0  1 N N N -44.852 -21.032 -23.105 -1.385  1.739  2.971  H7   1Y1 72  
1Y1 H8   H8   H  0  1 N N N -53.104 -26.440 -19.010 7.130   2.849  0.109  H8   1Y1 73  
1Y1 H9   H9   H  0  1 N N N -36.807 -21.067 -20.303 -7.373  -1.103 -3.911 H9   1Y1 74  
1Y1 H10  H10  H  0  1 N N N -49.103 -27.293 -22.108 0.632   -4.705 2.636  H10  1Y1 75  
1Y1 H11  H11  H  0  1 N N N -52.680 -25.966 -21.361 5.919   2.875  2.252  H11  1Y1 76  
1Y1 H12  H12  H  0  1 N N N -38.027 -24.517 -27.634 -4.203  5.967  -1.111 H12  1Y1 77  
1Y1 H13  H13  H  0  1 N N N -39.986 -20.735 -27.738 -7.574  5.199  1.391  H13  1Y1 78  
1Y1 H14  H14  H  0  1 N N N -48.451 -23.491 -17.460 -0.095  -3.705 -3.354 H14  1Y1 79  
1Y1 H15  H15  H  0  1 N N N -47.790 -23.641 -20.323 1.004   -2.334 -0.898 H15  1Y1 80  
1Y1 H16  H16  H  0  1 N N N -45.444 -25.183 -22.439 -1.089  -2.157 1.222  H16  1Y1 81  
1Y1 H17  H17  H  0  1 N N N -51.290 -22.074 -20.348 5.859   -1.390 2.282  H17  1Y1 82  
1Y1 H18  H18  H  0  1 N N N -49.633 -25.243 -15.852 -1.205  -6.047 -3.622 H18  1Y1 83  
1Y1 HN49 HN49 H  0  0 N N N -50.185 -27.304 -17.290 -1.254  -7.140 -1.322 HN49 1Y1 84  
1Y1 HN52 HN52 H  0  0 N N N -51.897 -24.525 -16.403 7.996   -0.150 -1.699 HN52 1Y1 85  
1Y1 H34  H34  H  0  1 N N N -52.323 -25.422 -14.040 10.453  3.279  -2.996 H34  1Y1 86  
1Y1 H34A H34A H  0  0 N N N -53.801 -24.470 -14.412 8.917   3.694  -3.795 H34A 1Y1 87  
1Y1 H35  H35  H  0  1 N N N -54.134 -28.513 -15.585 7.232   1.847  -4.274 H35  1Y1 88  
1Y1 H35A H35A H  0  0 N N N -52.525 -28.137 -14.879 7.620   0.175  -3.801 H35A 1Y1 89  
1Y1 H36  H36  H  0  1 N N N -42.627 -21.776 -23.625 -2.531  -1.335 0.032  H36  1Y1 90  
1Y1 H36A H36A H  0  0 N N N -43.061 -21.509 -21.903 -2.534  0.426  -0.228 H36A 1Y1 91  
1Y1 H37  H37  H  0  1 N N N -43.059 -24.191 -24.560 -2.911  1.914  1.680  H37  1Y1 92  
1Y1 H37A H37A H  0  0 N N N -43.685 -25.387 -23.375 -3.175  1.208  3.293  H37A 1Y1 93  
1Y1 H38  H38  H  0  1 N N N -40.609 -21.754 -22.245 -4.665  -0.561 -0.993 H38  1Y1 94  
1Y1 H38A H38A H  0  0 N N N -41.292 -23.035 -21.187 -4.929  -1.267 0.620  H38A 1Y1 95  
1Y1 H39  H39  H  0  1 N N N -41.603 -25.349 -22.141 -5.306  0.221  2.527  H39  1Y1 96  
1Y1 H39A H39A H  0  0 N N N -41.229 -25.617 -23.877 -5.309  1.982  2.267  H39A 1Y1 97  
1Y1 H40  H40  H  0  1 N N N -53.664 -25.215 -12.026 10.731  3.560  -5.462 H40  1Y1 98  
1Y1 H40A H40A H  0  0 N N N -55.119 -25.830 -12.882 11.114  1.904  -4.933 H40A 1Y1 99  
1Y1 H41  H41  H  0  1 N N N -55.237 -28.077 -13.501 9.505   0.141  -5.390 H41  1Y1 100 
1Y1 H41A H41A H  0  0 N N N -53.852 -29.173 -13.174 7.999   0.566  -6.238 H41A 1Y1 101 
1Y1 H42  H42  H  0  1 N N N -54.814 -26.277 -15.525 9.832   0.894  -2.984 H42  1Y1 102 
1Y1 H43  H43  H  0  1 N N N -38.561 -24.478 -15.620 -10.614 -3.784 -0.252 H43  1Y1 103 
1Y1 H43A H43A H  0  0 N N N -39.236 -25.903 -16.480 -9.907  -3.119 -1.745 H43A 1Y1 104 
1Y1 H43B H43B H  0  0 N N N -37.470 -25.795 -16.172 -9.839  -4.870 -1.431 H43B 1Y1 105 
1Y1 H44  H44  H  0  1 N N N -37.813 -24.730 -19.821 -7.492  -4.412 1.409  H44  1Y1 106 
1Y1 H44A H44A H  0  0 N N N -37.008 -25.944 -18.770 -9.261  -4.605 1.461  H44A 1Y1 107 
1Y1 H44B H44B H  0  0 N N N -38.774 -26.052 -19.078 -8.280  -5.670 0.426  H44B 1Y1 108 
1Y1 H45  H45  H  0  1 N N N -38.902 -24.585 -23.792 -6.984  1.735  0.677  H45  1Y1 109 
1Y1 H45A H45A H  0  0 N N N -39.182 -24.649 -22.019 -7.007  -0.043 0.614  H45A 1Y1 110 
1Y1 H46  H46  H  0  1 N N N -51.996 -26.725 -16.449 9.059   2.403  -1.125 H46  1Y1 111 
1Y1 H46A H46A H  0  0 N N N -53.529 -26.674 -17.384 7.518   2.619  -1.989 H46A 1Y1 112 
1Y1 H47  H47  H  0  1 N N N -38.935 -22.640 -17.140 -7.534  -4.724 -1.842 H47  1Y1 113 
1Y1 H47A H47A H  0  0 N N N -40.079 -23.659 -18.078 -6.460  -3.917 -0.673 H47A 1Y1 114 
1Y1 H48  H48  H  0  1 N N N -39.700 -22.045 -19.605 -6.558  -2.721 -2.872 H48  1Y1 115 
1Y1 H48A H48A H  0  0 N N N -38.056 -21.674 -18.983 -8.304  -2.473 -2.629 H48A 1Y1 116 
1Y1 HN53 HN53 H  0  0 N N N -49.615 -24.487 -23.579 2.794   1.559  3.818  HN53 1Y1 117 
# 
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 
1Y1 C2  C1   DOUB Y N 1   
1Y1 C1  H1   SING N N 2   
1Y1 C1  C9   SING Y N 3   
1Y1 H2  C2   SING N N 4   
1Y1 C21 C2   SING Y N 5   
1Y1 C12 C3   DOUB Y N 6   
1Y1 C3  H3   SING N N 7   
1Y1 C3  C20  SING Y N 8   
1Y1 C13 C4   SING Y N 9   
1Y1 C4  H4   SING N N 10  
1Y1 C4  C20  DOUB Y N 11  
1Y1 H5  C5   SING N N 12  
1Y1 C5  C7   DOUB Y N 13  
1Y1 C5  C22  SING Y N 14  
1Y1 C10 C6   DOUB Y N 15  
1Y1 C6  H6   SING N N 16  
1Y1 C6  C24  SING Y N 17  
1Y1 CL6 C32  SING N N 18  
1Y1 H7  C7   SING N N 19  
1Y1 C7  C25  SING Y N 20  
1Y1 C11 C8   DOUB Y N 21  
1Y1 C8  H8   SING N N 22  
1Y1 C8  C26  SING Y N 23  
1Y1 C29 C9   DOUB Y N 24  
1Y1 C9  H9   SING N N 25  
1Y1 H10 C10  SING N N 26  
1Y1 C28 C10  SING Y N 27  
1Y1 H11 C11  SING N N 28  
1Y1 C31 C11  SING Y N 29  
1Y1 C32 C12  SING Y N 30  
1Y1 H12 C12  SING N N 31  
1Y1 C32 C13  DOUB Y N 32  
1Y1 H13 C13  SING N N 33  
1Y1 C19 C14  SING Y N 34  
1Y1 C14 H14  SING N N 35  
1Y1 C14 C18  DOUB Y N 36  
1Y1 C28 C15  DOUB Y N 37  
1Y1 H15 C15  SING N N 38  
1Y1 C15 C19  SING Y N 39  
1Y1 C25 C16  DOUB Y N 40  
1Y1 C30 C16  SING Y N 41  
1Y1 C16 H16  SING N N 42  
1Y1 C31 C17  DOUB Y N 43  
1Y1 H17 C17  SING N N 44  
1Y1 C17 C27  SING Y N 45  
1Y1 N49 C18  SING Y N 46  
1Y1 C18 H18  SING N N 47  
1Y1 C19 C24  DOUB Y N 48  
1Y1 C20 C21  SING N N 49  
1Y1 C21 C23  DOUB Y N 50  
1Y1 C33 C22  SING N N 51  
1Y1 C22 C30  DOUB Y N 52  
1Y1 C45 C23  SING N N 53  
1Y1 C23 C29  SING Y N 54  
1Y1 C24 N49  SING Y N 55  
1Y1 C25 N50  SING N N 56  
1Y1 C27 C26  DOUB Y N 57  
1Y1 C26 N52  SING N N 58  
1Y1 C27 N55  SING N N 59  
1Y1 O62 C28  SING N N 60  
1Y1 C29 O63  SING N N 61  
1Y1 C30 O62  SING N N 62  
1Y1 S64 C31  SING N N 63  
1Y1 N53 C33  SING N N 64  
1Y1 C33 O57  DOUB N N 65  
1Y1 C42 C34  SING N N 66  
1Y1 C34 C40  SING N N 67  
1Y1 C34 H34  SING N N 68  
1Y1 C34 H34A SING N N 69  
1Y1 C42 C35  SING N N 70  
1Y1 C35 C41  SING N N 71  
1Y1 C35 H35  SING N N 72  
1Y1 C35 H35A SING N N 73  
1Y1 N50 C36  SING N N 74  
1Y1 C36 C38  SING N N 75  
1Y1 C36 H36  SING N N 76  
1Y1 C36 H36A SING N N 77  
1Y1 C37 C39  SING N N 78  
1Y1 C37 N50  SING N N 79  
1Y1 C37 H37  SING N N 80  
1Y1 C37 H37A SING N N 81  
1Y1 N51 C38  SING N N 82  
1Y1 C38 H38  SING N N 83  
1Y1 C38 H38A SING N N 84  
1Y1 C39 N51  SING N N 85  
1Y1 C39 H39  SING N N 86  
1Y1 C39 H39A SING N N 87  
1Y1 C40 O61  SING N N 88  
1Y1 C40 H40  SING N N 89  
1Y1 C40 H40A SING N N 90  
1Y1 C41 O61  SING N N 91  
1Y1 C41 H41  SING N N 92  
1Y1 C41 H41A SING N N 93  
1Y1 C46 C42  SING N N 94  
1Y1 C42 H42  SING N N 95  
1Y1 N54 C43  SING N N 96  
1Y1 C43 H43  SING N N 97  
1Y1 C43 H43A SING N N 98  
1Y1 C43 H43B SING N N 99  
1Y1 C44 N54  SING N N 100 
1Y1 C44 H44  SING N N 101 
1Y1 C44 H44A SING N N 102 
1Y1 C44 H44B SING N N 103 
1Y1 N51 C45  SING N N 104 
1Y1 C45 H45  SING N N 105 
1Y1 C45 H45A SING N N 106 
1Y1 N52 C46  SING N N 107 
1Y1 C46 H46  SING N N 108 
1Y1 C46 H46A SING N N 109 
1Y1 C48 C47  SING N N 110 
1Y1 C47 N54  SING N N 111 
1Y1 C47 H47  SING N N 112 
1Y1 C47 H47A SING N N 113 
1Y1 O63 C48  SING N N 114 
1Y1 C48 H48  SING N N 115 
1Y1 C48 H48A SING N N 116 
1Y1 N49 HN49 SING N N 117 
1Y1 N52 HN52 SING N N 118 
1Y1 N53 S64  SING N N 119 
1Y1 N53 HN53 SING N N 120 
1Y1 O56 N55  DOUB N N 121 
1Y1 N55 O58  SING N N 122 
1Y1 O59 S64  DOUB N N 123 
1Y1 O60 S64  DOUB N N 124 
# 
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 
1Y1 SMILES           ACDLabs              12.01 "Clc1ccc(cc1)c2cccc(OCCN(C)C)c2CN8CCN(c5ccc(c(Oc4cc3ccnc3cc4)c5)C(=O)NS(=O)(=O)c7ccc(NCC6CCOCC6)c([N+]([O-])=O)c7)CC8" 
1Y1 InChI            InChI                1.03  
;InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-46-5-3-4-40(34-6-8-36(49)9-7-34)42(46)32-54-20-22-55(23-21-54)37-10-13-41(47(29-37)64-38-11-14-43-35(28-38)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)
;
1Y1 InChIKey         InChI                1.03  OEPSXIVYHBPSCA-UHFFFAOYSA-N 
1Y1 SMILES_CANONICAL CACTVS               3.385 "CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl)cc8" 
1Y1 SMILES           CACTVS               3.385 "CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl)cc8" 
1Y1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(c(c3)Oc4ccc5c(c4)cc[nH]5)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NCC7CCOCC7)c8ccc(cc8)Cl" 
1Y1 SMILES           "OpenEye OEToolkits" 1.7.6 "CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(c(c3)Oc4ccc5c(c4)cc[nH]5)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NCC7CCOCC7)c8ccc(cc8)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 
1Y1 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide" 
1Y1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)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 
1Y1 "Create component" 2013-07-30 RCSB 
1Y1 "Initial release"  2013-08-14 RCSB 
# 
