data_HI0
# 
_chem_comp.id                                    HI0 
_chem_comp.name                                  "(R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H45 Cl N8 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-18 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        837.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HI0 
_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        3QKD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
HI0 C1   C1   C  0  1 N N N -10.737 -39.526 -23.384 -6.227  -0.225 -2.244 C1   HI0 1   
HI0 N1   N1   N  0  1 N N N -10.785 -40.948 -23.001 -7.071  -0.495 -1.072 N1   HI0 2   
HI0 O1   O1   O  0  1 N N N -3.354  -38.043 -31.214 2.700   -4.845 2.267  O1   HI0 3   
HI0 S1   S1   S  0  1 N N N -4.298  -37.081 -30.714 2.607   -4.363 0.933  S1   HI0 4   
HI0 CL1  CL1  CL 0  0 N N N -17.501 -37.840 -23.779 -5.171  5.264  0.008  CL1  HI0 5   
HI0 C2   C2   C  0  1 N N N -10.950 -41.776 -24.218 -6.975  -1.906 -0.671 C2   HI0 6   
HI0 N2   N2   N  0  1 N N N -9.327  -40.228 -25.267 -4.675  -1.970 -1.508 N2   HI0 7   
HI0 O2   O2   O  0  1 N N N -3.809  -35.778 -30.361 2.999   -5.127 -0.199 O2   HI0 8   
HI0 S2   S2   S  0  1 N N N -10.947 -37.555 -34.328 5.013   3.379  -0.413 S2   HI0 9   
HI0 C3   C3   C  0  1 N N N -9.715  -41.636 -25.106 -5.520  -2.240 -0.336 C3   HI0 10  
HI0 N3   N3   N  0  1 Y N N -7.265  -41.294 -29.442 -0.112  -2.363 -2.922 N3   HI0 11  
HI0 O3   O3   O  0  1 N N N -7.602  -33.392 -31.662 4.936   -0.801 4.287  O3   HI0 12  
HI0 C4   C4   C  0  1 N N N -9.440  -39.289 -24.142 -4.772  -0.560 -1.909 C4   HI0 13  
HI0 N4   N4   N  0  1 Y N N -5.690  -39.909 -30.509 1.493   -3.225 -1.495 N4   HI0 14  
HI0 O4   O4   O  -1 1 N N N -8.748  -33.759 -33.325 4.751   1.001  3.207  O4   HI0 15  
HI0 C5   C5   C  0  1 N N N -11.891 -41.234 -22.065 -8.467  -0.115 -1.330 C5   HI0 16  
HI0 N5   N5   N  0  1 N N N -5.028  -37.719 -29.392 1.021   -3.952 0.694  N5   HI0 17  
HI0 C6   C6   C  0  1 Y N N -11.798 -40.398 -20.795 -9.249  -0.172 -0.043 C6   HI0 18  
HI0 N6   N6   N  1  1 N N N -7.862  -34.145 -32.581 4.745   -0.216 3.236  N6   HI0 19  
HI0 C7   C7   C  0  1 Y N N -10.757 -40.675 -19.892 -10.143 -1.200 0.177  C7   HI0 20  
HI0 N7   N7   N  0  1 N N N -8.405  -35.936 -34.701 5.764   0.649  0.741  N7   HI0 21  
HI0 C8   C8   C  0  1 Y N N -10.635 -39.937 -18.712 -10.862 -1.253 1.358  C8   HI0 22  
HI0 N8   N8   N  0  1 N N N -10.469 -36.022 -39.122 8.909   -1.819 -0.776 N8   HI0 23  
HI0 C9   C9   C  0  1 Y N N -11.548 -38.918 -18.433 -10.689 -0.279 2.324  C9   HI0 24  
HI0 C10  C10  C  0  1 Y N N -12.585 -38.645 -19.328 -9.797  0.753  2.115  C10  HI0 25  
HI0 C11  C11  C  0  1 Y N N -12.725 -39.382 -20.516 -9.066  0.809  0.930  C11  HI0 26  
HI0 C12  C12  C  0  1 Y N N -13.778 -39.071 -21.392 -8.101  1.913  0.701  C12  HI0 27  
HI0 C13  C13  C  0  1 Y N N -13.834 -37.822 -22.017 -8.226  2.730  -0.420 C13  HI0 28  
HI0 C14  C14  C  0  1 Y N N -14.954 -37.431 -22.755 -7.326  3.756  -0.628 C14  HI0 29  
HI0 C15  C15  C  0  1 Y N N -16.037 -38.304 -22.864 -6.300  3.973  0.275  C15  HI0 30  
HI0 C16  C16  C  0  1 Y N N -15.990 -39.550 -22.250 -6.171  3.163  1.391  C16  HI0 31  
HI0 C17  C17  C  0  1 Y N N -14.872 -39.932 -21.506 -7.069  2.139  1.611  C17  HI0 32  
HI0 C18  C18  C  0  1 Y N N -8.469  -39.907 -26.269 -3.352  -2.331 -1.263 C18  HI0 33  
HI0 C19  C19  C  0  1 Y N N -8.303  -40.772 -27.355 -2.402  -2.152 -2.250 C19  HI0 34  
HI0 C20  C20  C  0  1 Y N N -7.743  -38.712 -26.215 -2.999  -2.869 -0.021 C20  HI0 35  
HI0 C21  C21  C  0  1 Y N N -6.860  -38.384 -27.238 -1.713  -3.229 0.244  C21  HI0 36  
HI0 C22  C22  C  0  1 Y N N -6.702  -39.254 -28.322 -0.729  -3.060 -0.738 C22  HI0 37  
HI0 C23  C23  C  0  1 Y N N -7.421  -40.449 -28.385 -1.075  -2.515 -1.999 C23  HI0 38  
HI0 C24  C24  C  0  1 Y N N -6.431  -41.025 -30.467 1.124   -2.713 -2.657 C24  HI0 39  
HI0 C25  C25  C  0  1 Y N N -5.797  -38.945 -29.415 0.622   -3.418 -0.513 C25  HI0 40  
HI0 C26  C26  C  0  1 Y N N -5.458  -36.801 -31.858 3.546   -2.873 0.876  C26  HI0 41  
HI0 C27  C27  C  0  1 Y N N -6.193  -35.625 -31.803 3.770   -2.154 2.036  C27  HI0 42  
HI0 C28  C28  C  0  1 Y N N -7.188  -35.323 -32.736 4.506   -0.985 1.995  C28  HI0 43  
HI0 C29  C29  C  0  1 Y N N -7.444  -36.222 -33.779 5.020   -0.533 0.786  C29  HI0 44  
HI0 C30  C30  C  0  1 Y N N -6.699  -37.406 -33.849 4.793   -1.258 -0.377 C30  HI0 45  
HI0 C31  C31  C  0  1 Y N N -5.712  -37.695 -32.902 4.062   -2.428 -0.328 C31  HI0 46  
HI0 C32  C32  C  0  1 N N R -8.776  -36.782 -35.843 6.436   1.044  -0.499 C32  HI0 47  
HI0 C33  C33  C  0  1 N N N -9.547  -35.924 -36.848 7.799   0.355  -0.583 C33  HI0 48  
HI0 C34  C34  C  0  1 N N N -9.253  -36.234 -38.314 7.600   -1.158 -0.696 C34  HI0 49  
HI0 C35  C35  C  0  1 N N N -10.579 -37.092 -40.128 8.772   -3.276 -0.646 C35  HI0 50  
HI0 C36  C36  C  0  1 N N N -10.425 -34.716 -39.801 9.602   -1.464 -2.022 C36  HI0 51  
HI0 C37  C37  C  0  1 N N N -9.629  -37.996 -35.431 6.629   2.562  -0.513 C37  HI0 52  
HI0 C38  C38  C  0  1 Y N N -10.443 -37.586 -32.699 5.431   5.090  -0.441 C38  HI0 53  
HI0 C39  C39  C  0  1 Y N N -9.951  -38.766 -32.140 4.431   6.053  -0.380 C39  HI0 54  
HI0 C40  C40  C  0  1 Y N N -9.532  -38.793 -30.809 4.762   7.393  -0.401 C40  HI0 55  
HI0 C41  C41  C  0  1 Y N N -9.597  -37.630 -30.035 6.088   7.778  -0.484 C41  HI0 56  
HI0 C42  C42  C  0  1 Y N N -10.088 -36.449 -30.594 7.086   6.823  -0.546 C42  HI0 57  
HI0 C43  C43  C  0  1 Y N N -10.509 -36.426 -31.924 6.763   5.481  -0.518 C43  HI0 58  
HI0 H1   H1   H  0  1 N N N -11.597 -39.280 -24.024 -6.558  -0.841 -3.080 H1   HI0 59  
HI0 H1A  H1A  H  0  1 N N N -10.768 -38.893 -22.485 -6.306  0.828  -2.514 H1A  HI0 60  
HI0 H2   H2   H  0  1 N N N -11.075 -42.830 -23.929 -7.599  -2.078 0.206  H2   HI0 61  
HI0 H2A  H2A  H  0  1 N N N -11.839 -41.439 -24.772 -7.315  -2.540 -1.489 H2A  HI0 62  
HI0 H3   H3   H  0  1 N N N -8.881  -42.183 -24.643 -5.189  -1.624 0.501  H3   HI0 63  
HI0 H3A  H3A  H  0  1 N N N -9.940  -42.058 -26.097 -5.441  -3.293 -0.066 H3A  HI0 64  
HI0 H4   H4   H  0  1 N N N -9.430  -38.259 -24.528 -4.148  -0.388 -2.786 H4   HI0 65  
HI0 H4A  H4A  H  0  1 N N N -8.590  -39.438 -23.460 -4.432  0.075  -1.091 H4A  HI0 66  
HI0 H5   H5   H  0  1 N N N -12.843 -41.006 -22.567 -8.499  0.898  -1.730 H5   HI0 67  
HI0 H5A  H5A  H  0  1 N N N -11.850 -42.298 -21.788 -8.904  -0.805 -2.051 H5A  HI0 68  
HI0 HN5  HN5  H  0  1 N N N -4.286  -37.891 -28.744 0.373   -4.087 1.403  HN5  HI0 69  
HI0 H7   H7   H  0  1 N N N -10.049 -41.461 -20.111 -10.283 -1.963 -0.574 H7   HI0 70  
HI0 HN7  HN7  H  0  1 N N N -9.246  -35.857 -34.166 5.836   1.207  1.531  HN7  HI0 71  
HI0 H8   H8   H  0  1 N N N -9.837  -40.154 -18.018 -11.562 -2.059 1.526  H8   HI0 72  
HI0 H9   H9   H  0  1 N N N -11.452 -38.341 -17.525 -11.253 -0.325 3.244  H9   HI0 73  
HI0 H10  H10  H  0  1 N N N -13.289 -37.857 -19.104 -9.662  1.514  2.869  H10  HI0 74  
HI0 H13  H13  H  0  1 N N N -12.996 -37.147 -21.928 -9.026  2.561  -1.126 H13  HI0 75  
HI0 H14  H14  H  0  1 N N N -14.981 -36.464 -23.236 -7.423  4.390  -1.497 H14  HI0 76  
HI0 H16  H16  H  0  1 N N N -16.825 -40.228 -22.349 -5.369  3.337  2.093  H16  HI0 77  
HI0 H17  H17  H  0  1 N N N -14.853 -40.895 -21.018 -6.970  1.511  2.484  H17  HI0 78  
HI0 H19  H19  H  0  1 N N N -8.861  -41.696 -27.396 -2.682  -1.736 -3.206 H19  HI0 79  
HI0 H20  H20  H  0  1 N N N -7.869  -38.043 -25.377 -3.757  -3.001 0.738  H20  HI0 80  
HI0 H21  H21  H  0  1 N N N -6.299  -37.462 -27.196 -1.454  -3.643 1.207  H21  HI0 81  
HI0 H24  H24  H  0  1 N N N -6.358  -41.732 -31.280 1.874   -2.576 -3.422 H24  HI0 82  
HI0 H27  H27  H  0  1 N N N -5.989  -34.919 -31.012 3.370   -2.506 2.975  H27  HI0 83  
HI0 H30  H30  H  0  1 N N N -6.890  -38.107 -34.648 5.192   -0.908 -1.318 H30  HI0 84  
HI0 H31  H31  H  0  1 N N N -5.145  -38.611 -32.977 3.889   -2.994 -1.231 H31  HI0 85  
HI0 H32  H32  H  0  1 N N N -7.853  -37.181 -36.288 5.826   0.748  -1.353 H32  HI0 86  
HI0 H33  H33  H  0  1 N N N -10.621 -36.093 -36.679 8.336   0.717  -1.460 H33  HI0 87  
HI0 H33A H33A H  0  0 N N N -9.277  -34.873 -36.667 8.376   0.580  0.314  H33A HI0 88  
HI0 H34  H34  H  0  1 N N N -8.930  -37.281 -38.408 7.023   -1.383 -1.593 H34  HI0 89  
HI0 H34A H34A H  0  0 N N N -8.455  -35.569 -38.675 7.063   -1.520 0.182  H34A HI0 90  
HI0 H35  H35  H  0  1 N N N -11.485 -36.936 -40.732 8.139   -3.654 -1.449 H35  HI0 91  
HI0 H35A H35A H  0  0 N N N -9.695  -37.073 -40.782 9.756   -3.741 -0.710 H35A HI0 92  
HI0 H35B H35B H  0  0 N N N -10.639 -38.067 -39.621 8.319   -3.514 0.316  H35B HI0 93  
HI0 H36  H36  H  0  1 N N N -11.340 -34.581 -40.396 9.753   -0.386 -2.059 H36  HI0 94  
HI0 H36A H36A H  0  0 N N N -10.354 -33.915 -39.050 10.569  -1.968 -2.056 H36A HI0 95  
HI0 H36B H36B H  0  0 N N N -9.548  -34.677 -40.464 9.000   -1.777 -2.875 H36B HI0 96  
HI0 H37  H37  H  0  1 N N N -8.978  -38.724 -34.924 7.129   2.856  -1.436 H37  HI0 97  
HI0 H37A H37A H  0  0 N N N -10.066 -38.439 -36.338 7.239   2.858  0.341  H37A HI0 98  
HI0 H39  H39  H  0  1 N N N -9.894  -39.662 -32.740 3.395   5.753  -0.315 H39  HI0 99  
HI0 H40  H40  H  0  1 N N N -9.158  -39.710 -30.378 3.985   8.142  -0.354 H40  HI0 100 
HI0 H41  H41  H  0  1 N N N -9.268  -37.646 -29.007 6.345   8.827  -0.502 H41  HI0 101 
HI0 H42  H42  H  0  1 N N N -10.142 -35.551 -29.996 8.121   7.127  -0.611 H42  HI0 102 
HI0 H43  H43  H  0  1 N N N -10.886 -35.510 -32.355 7.543   4.735  -0.561 H43  HI0 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 
HI0 C1  N1   SING N N 1   
HI0 C1  C4   SING N N 2   
HI0 N1  C2   SING N N 3   
HI0 N1  C5   SING N N 4   
HI0 O1  S1   DOUB N N 5   
HI0 S1  O2   DOUB N N 6   
HI0 S1  N5   SING N N 7   
HI0 S1  C26  SING N N 8   
HI0 CL1 C15  SING N N 9   
HI0 C2  C3   SING N N 10  
HI0 N2  C3   SING N N 11  
HI0 N2  C4   SING N N 12  
HI0 N2  C18  SING N N 13  
HI0 S2  C37  SING N N 14  
HI0 S2  C38  SING N N 15  
HI0 N3  C23  DOUB Y N 16  
HI0 N3  C24  SING Y N 17  
HI0 O3  N6   DOUB N N 18  
HI0 N4  C24  DOUB Y N 19  
HI0 N4  C25  SING Y N 20  
HI0 O4  N6   SING N N 21  
HI0 C5  C6   SING N N 22  
HI0 N5  C25  SING N N 23  
HI0 C6  C7   DOUB Y N 24  
HI0 C6  C11  SING Y N 25  
HI0 N6  C28  SING N N 26  
HI0 C7  C8   SING Y N 27  
HI0 N7  C29  SING N N 28  
HI0 N7  C32  SING N N 29  
HI0 C8  C9   DOUB Y N 30  
HI0 N8  C34  SING N N 31  
HI0 N8  C35  SING N N 32  
HI0 N8  C36  SING N N 33  
HI0 C9  C10  SING Y N 34  
HI0 C10 C11  DOUB Y N 35  
HI0 C11 C12  SING Y N 36  
HI0 C12 C13  DOUB Y N 37  
HI0 C12 C17  SING Y N 38  
HI0 C13 C14  SING Y N 39  
HI0 C14 C15  DOUB Y N 40  
HI0 C15 C16  SING Y N 41  
HI0 C16 C17  DOUB Y N 42  
HI0 C18 C19  DOUB Y N 43  
HI0 C18 C20  SING Y N 44  
HI0 C19 C23  SING Y N 45  
HI0 C20 C21  DOUB Y N 46  
HI0 C21 C22  SING Y N 47  
HI0 C22 C23  SING Y N 48  
HI0 C22 C25  DOUB Y N 49  
HI0 C26 C27  DOUB Y N 50  
HI0 C26 C31  SING Y N 51  
HI0 C27 C28  SING Y N 52  
HI0 C28 C29  DOUB Y N 53  
HI0 C29 C30  SING Y N 54  
HI0 C30 C31  DOUB Y N 55  
HI0 C32 C33  SING N N 56  
HI0 C32 C37  SING N N 57  
HI0 C33 C34  SING N N 58  
HI0 C38 C39  DOUB Y N 59  
HI0 C38 C43  SING Y N 60  
HI0 C39 C40  SING Y N 61  
HI0 C40 C41  DOUB Y N 62  
HI0 C41 C42  SING Y N 63  
HI0 C42 C43  DOUB Y N 64  
HI0 C1  H1   SING N N 65  
HI0 C1  H1A  SING N N 66  
HI0 C2  H2   SING N N 67  
HI0 C2  H2A  SING N N 68  
HI0 C3  H3   SING N N 69  
HI0 C3  H3A  SING N N 70  
HI0 C4  H4   SING N N 71  
HI0 C4  H4A  SING N N 72  
HI0 C5  H5   SING N N 73  
HI0 C5  H5A  SING N N 74  
HI0 N5  HN5  SING N N 75  
HI0 C7  H7   SING N N 76  
HI0 N7  HN7  SING N N 77  
HI0 C8  H8   SING N N 78  
HI0 C9  H9   SING N N 79  
HI0 C10 H10  SING N N 80  
HI0 C13 H13  SING N N 81  
HI0 C14 H14  SING N N 82  
HI0 C16 H16  SING N N 83  
HI0 C17 H17  SING N N 84  
HI0 C19 H19  SING N N 85  
HI0 C20 H20  SING N N 86  
HI0 C21 H21  SING N N 87  
HI0 C24 H24  SING N N 88  
HI0 C27 H27  SING N N 89  
HI0 C30 H30  SING N N 90  
HI0 C31 H31  SING N N 91  
HI0 C32 H32  SING N N 92  
HI0 C33 H33  SING N N 93  
HI0 C33 H33A SING N N 94  
HI0 C34 H34  SING N N 95  
HI0 C34 H34A SING N N 96  
HI0 C35 H35  SING N N 97  
HI0 C35 H35A SING N N 98  
HI0 C35 H35B SING N N 99  
HI0 C36 H36  SING N N 100 
HI0 C36 H36A SING N N 101 
HI0 C36 H36B SING N N 102 
HI0 C37 H37  SING N N 103 
HI0 C37 H37A SING N N 104 
HI0 C39 H39  SING N N 105 
HI0 C40 H40  SING N N 106 
HI0 C41 H41  SING N N 107 
HI0 C42 H42  SING N N 108 
HI0 C43 H43  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 
HI0 SMILES           ACDLabs              12.01 "[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)Nc7ncnc6cc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)ccc67" 
HI0 SMILES_CANONICAL CACTVS               3.370 "CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7" 
HI0 SMILES           CACTVS               3.370 "CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7" 
HI0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl" 
HI0 SMILES           "OpenEye OEToolkits" 1.7.0 "CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl" 
HI0 InChI            InChI                1.03  
;InChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-34(29-57-36-9-4-3-5-10-36)47-40-19-17-37(27-42(40)52(53)54)58(55,56)48-43-39-18-16-35(26-41(39)45-30-46-43)51-24-22-50(23-25-51)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,47H,20-25,28-29H2,1-2H3,(H,45,46,48)/t34-/m1/s1
;
HI0 InChIKey         InChI                1.03  LLJSSTLCMHGPSB-UUWRZZSWSA-N 
# 
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 
HI0 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(7-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}quinazolin-4-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide"   
HI0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-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 
HI0 "Create component"     2011-02-18 PDBJ 
HI0 "Modify aromatic_flag" 2011-06-04 RCSB 
HI0 "Modify descriptor"    2011-06-04 RCSB 
# 
