data_0XX
# 
_chem_comp.id                                    0XX 
_chem_comp.name                                  
"N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C54 H66 N8 O14 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-09-18 
_chem_comp.pdbx_modified_date                    2013-04-19 
_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                        1115.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0XX 
_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        4H1Q 
_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 
0XX C2  C2  C 0 1 Y N N 21.740 3.401  15.115 -12.832 2.632  0.148  C2  0XX 1   
0XX C3  C3  C 0 1 Y N N 21.690 2.008  15.234 -12.269 3.141  -1.008 C3  0XX 2   
0XX C4  C4  C 0 1 Y N N 20.452 1.365  15.332 -10.951 3.550  -1.015 C4  0XX 3   
0XX C5  C5  C 0 1 Y N N 19.255 2.134  15.333 -10.187 3.450  0.145  C5  0XX 4   
0XX C6  C6  C 0 1 Y N N 19.311 3.532  15.191 -10.759 2.936  1.308  C6  0XX 5   
0XX C7  C7  C 0 1 Y N N 20.542 4.172  15.092 -12.078 2.530  1.304  C7  0XX 6   
0XX C8  C8  C 0 1 Y N N 17.918 1.426  15.403 -8.769  3.888  0.144  C8  0XX 7   
0XX C9  C9  C 0 1 Y N N 16.873 1.968  14.647 -8.199  4.406  -1.017 C9  0XX 8   
0XX C11 C11 C 0 1 Y N N 15.421 0.181  15.373 -6.124  4.706  0.141  C11 0XX 9   
0XX C12 C12 C 0 1 Y N N 16.452 -0.379 16.113 -6.687  4.196  1.297  C12 0XX 10  
0XX C13 C13 C 0 1 Y N N 17.706 0.246  16.120 -8.005  3.787  1.304  C13 0XX 11  
0XX N16 N16 N 0 1 N N N 24.299 4.260  16.274 -14.543 0.517  -0.273 N16 0XX 12  
0XX O78 O78 O 0 1 N N N 34.776 7.208  15.160 14.254  -2.385 -0.605 O78 0XX 13  
0XX C75 C75 C 0 1 N N N 33.635 7.551  15.259 13.498  -2.525 0.333  C75 0XX 14  
0XX N76 N76 N 0 1 N N N 32.605 6.559  15.308 13.792  -3.406 1.310  N76 0XX 15  
0XX O77 O77 O 0 1 N N N 32.895 5.287  15.250 14.984  -4.167 1.242  O77 0XX 16  
0XX C54 C54 C 0 1 N N S 33.237 9.099  15.323 12.229  -1.715 0.405  C54 0XX 17  
0XX N55 N55 N 0 1 N N N 33.955 10.151 14.335 12.251  -0.681 -0.632 N55 0XX 18  
0XX S60 S60 S 0 1 N N N 35.107 11.287 14.807 12.000  0.905  -0.226 S60 0XX 19  
0XX O62 O62 O 0 1 N N N 35.226 12.377 13.876 11.372  0.898  1.049  O62 0XX 20  
0XX C63 C63 C 0 1 Y N N 36.750 10.634 15.106 13.584  1.641  0.004  C63 0XX 21  
0XX C68 C68 C 0 1 Y N N 36.904 9.239  15.162 14.232  2.230  -1.066 C68 0XX 22  
0XX C67 C67 C 0 1 Y N N 38.161 8.684  15.384 15.473  2.809  -0.892 C67 0XX 23  
0XX C66 C66 C 0 1 Y N N 39.290 9.495  15.564 16.073  2.797  0.366  C66 0XX 24  
0XX C69 C69 C 0 1 Y N N 40.576 8.734  15.805 17.407  3.418  0.560  C69 0XX 25  
0XX C74 C74 C 0 1 Y N N 40.822 8.217  17.078 18.008  3.407  1.817  C74 0XX 26  
0XX C73 C73 C 0 1 Y N N 41.970 7.485  17.328 19.249  3.985  1.992  C73 0XX 27  
0XX C72 C72 C 0 1 Y N N 42.883 7.250  16.288 19.896  4.575  0.921  C72 0XX 28  
0XX C71 C71 C 0 1 Y N N 42.635 7.748  15.010 19.305  4.589  -0.329 C71 0XX 29  
0XX C70 C70 C 0 1 Y N N 41.472 8.485  14.762 18.067  4.009  -0.516 C70 0XX 30  
0XX C65 C65 C 0 1 Y N N 39.169 10.897 15.513 15.416  2.202  1.441  C65 0XX 31  
0XX C64 C64 C 0 1 Y N N 37.889 11.458 15.279 14.173  1.632  1.256  C64 0XX 32  
0XX O61 O61 O 0 1 N N N 34.647 12.023 15.966 11.431  1.527  -1.370 O61 0XX 33  
0XX O56 O56 O 0 1 N N N 33.021 10.759 13.634 12.486  -1.037 -1.982 O56 0XX 34  
0XX C57 C57 C 0 1 N N N 32.837 10.456 12.232 11.295  -1.220 -2.751 C57 0XX 35  
0XX C59 C59 C 0 1 N N N 31.362 10.388 12.010 11.241  -0.172 -3.865 C59 0XX 36  
0XX C58 C58 C 0 1 N N N 33.445 11.564 11.339 11.295  -2.620 -3.368 C58 0XX 37  
0XX C51 C51 C 0 1 N N N 31.615 9.264  15.393 11.025  -2.633 0.186  C51 0XX 38  
0XX C50 C50 C 0 1 N N N 31.199 10.376 16.387 9.734   -1.836 0.382  C50 0XX 39  
0XX N49 N49 N 0 1 N N N 29.750 10.506 16.608 8.581   -2.715 0.172  N49 0XX 40  
0XX C48 C48 C 0 1 N N N 28.898 9.449  17.149 7.330   -2.226 0.294  C48 0XX 41  
0XX O53 O53 O 0 1 N N N 29.343 8.337  17.439 7.160   -1.059 0.577  O53 0XX 42  
0XX C47 C47 C 0 1 N N N 27.402 9.717  17.370 6.144   -3.130 0.078  C47 0XX 43  
0XX C46 C46 C 0 1 N N N 27.105 9.506  18.833 4.853   -2.333 0.274  C46 0XX 44  
0XX C45 C45 C 0 1 N N N 26.615 10.809 19.532 3.649   -3.251 0.055  C45 0XX 45  
0XX N44 N44 N 0 1 N N N 26.661 10.678 20.984 2.412   -2.488 0.243  N44 0XX 46  
0XX C43 C43 C 0 1 N N N 25.520 11.073 21.845 1.217   -3.094 0.099  C43 0XX 47  
0XX O52 O52 O 0 1 N N N 24.467 11.515 21.360 1.165   -4.274 -0.187 O52 0XX 48  
0XX C39 C39 C 0 1 Y N N 25.657 10.888 23.346 -0.030  -2.324 0.289  C39 0XX 49  
0XX C38 C38 C 0 1 Y N N 25.263 9.668  23.891 -1.266  -2.949 0.140  C38 0XX 50  
0XX C40 C40 C 0 1 Y N N 26.188 11.889 24.186 0.028   -0.969 0.623  C40 0XX 51  
0XX C41 C41 C 0 1 Y N N 26.295 11.658 25.571 -1.137  -0.248 0.801  C41 0XX 52  
0XX C42 C42 C 0 1 Y N N 25.899 10.425 26.116 -2.365  -0.860 0.649  C42 0XX 53  
0XX C37 C37 C 0 1 Y N N 25.359 9.425  25.269 -2.437  -2.216 0.321  C37 0XX 54  
0XX C34 C34 C 0 1 N N N 24.924 8.046  25.824 -3.753  -2.872 0.166  C34 0XX 55  
0XX O35 O35 O 0 1 N N N 25.738 7.479  26.540 -3.815  -4.052 -0.120 O35 0XX 56  
0XX N33 N33 N 0 1 N N N 23.688 7.324  25.575 -4.885  -2.161 0.341  N33 0XX 57  
0XX C32 C32 C 0 1 N N N 22.487 7.710  24.779 -6.189  -2.811 0.187  C32 0XX 58  
0XX C31 C31 C 0 1 N N N 22.672 7.747  23.269 -7.300  -1.789 0.437  C31 0XX 59  
0XX C30 C30 C 0 1 N N N 23.323 6.590  22.601 -8.662  -2.468 0.277  C30 0XX 60  
0XX C29 C29 C 0 1 N N N 23.530 7.141  21.204 -9.757  -1.462 0.523  C29 0XX 61  
0XX O36 O36 O 0 1 N N N 22.958 8.168  20.795 -9.475  -0.315 0.800  O36 0XX 62  
0XX N28 N28 N 0 1 N N N 24.425 6.479  20.285 -11.049 -1.836 0.436  N28 0XX 63  
0XX C27 C27 C 0 1 N N N 24.579 7.053  18.977 -12.113 -0.858 0.676  C27 0XX 64  
0XX C26 C26 C 0 1 N N N 25.053 5.925  18.075 -13.475 -1.537 0.515  C26 0XX 65  
0XX C20 C20 C 0 1 N N R 23.893 5.367  17.188 -14.586 -0.515 0.765  C20 0XX 66  
0XX C21 C21 C 0 1 N N N 22.719 4.989  18.067 -15.923 -1.209 0.728  C21 0XX 67  
0XX O25 O25 O 0 1 N N N 22.753 4.015  18.804 -16.711 -0.960 -0.159 O25 0XX 68  
0XX N22 N22 N 0 1 N N N 21.506 5.759  18.012 -16.244 -2.106 1.682  N22 0XX 69  
0XX O23 O23 O 0 1 N N N 20.526 5.390  18.779 -17.500 -2.758 1.647  O23 0XX 70  
0XX O17 O17 O 0 1 N N N 24.363 3.086  16.897 -14.523 0.147  -1.639 O17 0XX 71  
0XX C19 C19 C 0 1 N N N 25.522 2.302  16.783 -15.819 0.033  -2.229 C19 0XX 72  
0XX C24 C24 C 0 1 N N N 25.213 0.869  17.059 -15.923 0.986  -3.422 C24 0XX 73  
0XX C23 C23 C 0 1 N N N 26.589 2.763  17.770 -16.038 -1.405 -2.705 C23 0XX 74  
0XX S1  S1  S 0 1 N N N 23.334 4.200  14.943 -14.517 2.118  0.152  S1  0XX 75  
0XX O14 O14 O 0 1 N N N 23.175 5.489  14.314 -14.953 2.181  1.503  O14 0XX 76  
0XX O15 O15 O 0 1 N N N 24.014 3.460  13.891 -15.154 2.824  -0.904 O15 0XX 77  
0XX C10 C10 C 0 1 Y N N 15.628 1.361  14.632 -6.880  4.812  -1.013 C10 0XX 78  
0XX H1  H1  H 0 1 N N N 22.603 1.432  15.250 -12.862 3.218  -1.907 H1  0XX 79  
0XX H2  H2  H 0 1 N N N 20.405 0.289  15.407 -10.513 3.947  -1.919 H2  0XX 80  
0XX H3  H3  H 0 1 N N N 18.398 4.109  15.159 -10.171 2.856  2.210  H3  0XX 81  
0XX H4  H4  H 0 1 N N N 20.589 5.247  14.998 -12.522 2.131  2.204  H4  0XX 82  
0XX H5  H5  H 0 1 N N N 17.038 2.866  14.071 -8.788  4.490  -1.918 H5  0XX 83  
0XX H6  H6  H 0 1 N N N 14.450 -0.292 15.365 -5.092  5.024  0.139  H6  0XX 84  
0XX H7  H7  H 0 1 N N N 16.290 -1.286 16.677 -6.093  4.119  2.196  H7  0XX 85  
0XX H8  H8  H 0 1 N N N 18.517 -0.189 16.685 -8.443  3.390  2.208  H8  0XX 86  
0XX H9  H9  H 0 1 N N N 31.650 6.844  15.388 13.187  -3.518 2.060  H9  0XX 87  
0XX H10 H10 H 0 1 N N N 33.836 5.179  15.175 15.108  -4.771 1.987  H10 0XX 88  
0XX H11 H11 H 0 1 N N N 33.570 9.413  16.323 12.154  -1.245 1.386  H11 0XX 89  
0XX H12 H12 H 0 1 N N N 36.046 8.596  15.033 13.766  2.238  -2.040 H12 0XX 90  
0XX H13 H13 H 0 1 N N N 38.268 7.610  15.418 15.978  3.269  -1.728 H13 0XX 91  
0XX H14 H14 H 0 1 N N N 40.112 8.389  17.873 17.503  2.947  2.654  H14 0XX 92  
0XX H15 H15 H 0 1 N N N 42.162 7.097  18.317 19.715  3.977  2.966  H15 0XX 93  
0XX H16 H16 H 0 1 N N N 43.781 6.681  16.479 20.867  5.027  1.062  H16 0XX 94  
0XX H17 H17 H 0 1 N N N 43.340 7.565  14.212 19.815  5.051  -1.161 H17 0XX 95  
0XX H18 H18 H 0 1 N N N 41.268 8.859  13.770 17.606  4.020  -1.493 H18 0XX 96  
0XX H19 H19 H 0 1 N N N 40.033 11.531 15.649 15.877  2.191  2.417  H19 0XX 97  
0XX H20 H20 H 0 1 N N N 37.780 12.531 15.232 13.661  1.174  2.089  H20 0XX 98  
0XX H21 H21 H 0 1 N N N 33.300 9.491  11.979 10.424  -1.108 -2.105 H21 0XX 99  
0XX H22 H22 H 0 1 N N N 30.931 9.600  12.645 10.347  -0.329 -4.468 H22 0XX 100 
0XX H23 H23 H 0 1 N N N 30.908 11.356 12.268 11.212  0.825  -3.425 H23 0XX 101 
0XX H24 H24 H 0 1 N N N 31.161 10.158 10.953 12.125  -0.266 -4.495 H24 0XX 102 
0XX H25 H25 H 0 1 N N N 34.532 11.613 11.503 11.334  -3.366 -2.574 H25 0XX 103 
0XX H26 H26 H 0 1 N N N 33.244 11.334 10.282 10.387  -2.759 -3.954 H26 0XX 104 
0XX H27 H27 H 0 1 N N N 32.991 12.532 11.596 12.166  -2.732 -4.014 H27 0XX 105 
0XX H28 H28 H 0 1 N N N 31.238 9.521  14.392 11.054  -3.034 -0.827 H28 0XX 106 
0XX H29 H29 H 0 1 N N N 31.173 8.311  15.718 11.058  -3.454 0.902  H29 0XX 107 
0XX H30 H30 H 0 1 N N N 31.674 10.162 17.356 9.705   -1.435 1.395  H30 0XX 108 
0XX H31 H31 H 0 1 N N N 31.572 11.336 16.000 9.701   -1.015 -0.335 H31 0XX 109 
0XX H32 H32 H 0 1 N N N 29.319 11.377 16.372 8.717   -3.648 -0.054 H32 0XX 110 
0XX H33 H33 H 0 1 N N N 27.162 10.752 17.085 6.173   -3.531 -0.936 H33 0XX 111 
0XX H34 H34 H 0 1 N N N 26.804 9.021  16.763 6.177   -3.951 0.794  H34 0XX 112 
0XX H35 H35 H 0 1 N N N 26.323 8.738  18.928 4.824   -1.932 1.287  H35 0XX 113 
0XX H36 H36 H 0 1 N N N 28.021 9.160  19.333 4.820   -1.513 -0.443 H36 0XX 114 
0XX H37 H37 H 0 1 N N N 27.261 11.645 19.227 3.677   -3.652 -0.959 H37 0XX 115 
0XX H38 H38 H 0 1 N N N 25.579 11.014 19.223 3.682   -4.071 0.771  H38 0XX 116 
0XX H39 H39 H 0 1 N N N 27.487 10.311 21.412 2.454   -1.546 0.471  H39 0XX 117 
0XX H40 H40 H 0 1 N N N 24.877 8.896  23.241 -1.317  -3.997 -0.114 H40 0XX 118 
0XX H41 H41 H 0 1 N N N 26.512 12.831 23.768 0.985   -0.484 0.743  H41 0XX 119 
0XX H42 H42 H 0 1 N N N 26.683 12.432 26.217 -1.086  0.799  1.060  H42 0XX 120 
0XX H43 H43 H 0 1 N N N 26.006 10.240 27.175 -3.272  -0.291 0.790  H43 0XX 121 
0XX H44 H44 H 0 1 N N N 23.634 6.424  26.007 -4.836  -1.219 0.569  H44 0XX 122 
0XX H45 H45 H 0 1 N N N 22.175 8.713  25.105 -6.281  -3.207 -0.824 H45 0XX 123 
0XX H46 H46 H 0 1 N N N 21.688 6.987  25.003 -6.276  -3.626 0.906  H46 0XX 124 
0XX H47 H47 H 0 1 N N N 23.277 8.636  23.039 -7.209  -1.393 1.449  H47 0XX 125 
0XX H48 H48 H 0 1 N N N 21.673 7.858  22.823 -7.213  -0.974 -0.281 H48 0XX 126 
0XX H49 H49 H 0 1 N N N 22.668 5.707  22.594 -8.754  -2.864 -0.735 H49 0XX 127 
0XX H50 H50 H 0 1 N N N 24.279 6.333  23.080 -8.749  -3.283 0.995  H50 0XX 128 
0XX H51 H51 H 0 1 N N N 24.920 5.651  20.549 -11.274 -2.753 0.214  H51 0XX 129 
0XX H52 H52 H 0 1 N N N 25.324 7.862  19.000 -12.021 -0.462 1.687  H52 0XX 130 
0XX H53 H53 H 0 1 N N N 23.618 7.450  18.619 -12.026 -0.043 -0.043 H53 0XX 131 
0XX H54 H54 H 0 1 N N N 25.447 5.110  18.700 -13.566 -1.933 -0.496 H54 0XX 132 
0XX H55 H55 H 0 1 N N N 25.852 6.304  17.420 -13.561 -2.352 1.234  H55 0XX 133 
0XX H56 H56 H 0 1 N N N 23.560 6.203  16.555 -14.443 -0.055 1.743  H56 0XX 134 
0XX H57 H57 H 0 1 N N N 21.421 6.549  17.405 -15.614 -2.305 2.392  H57 0XX 135 
0XX H58 H58 H 0 1 N N N 20.782 4.619  19.272 -17.639 -3.383 2.372  H58 0XX 136 
0XX H59 H59 H 0 1 N N N 25.933 2.385  15.766 -16.579 0.291  -1.491 H59 0XX 137 
0XX H60 H60 H 0 1 N N N 26.131 0.271  16.965 -15.884 2.016  -3.068 H60 0XX 138 
0XX H61 H61 H 0 1 N N N 24.814 0.770  18.079 -15.093 0.805  -4.105 H61 0XX 139 
0XX H62 H62 H 0 1 N N N 24.466 0.509  16.336 -16.865 0.816  -3.942 H62 0XX 140 
0XX H63 H63 H 0 1 N N N 27.485 2.135  17.662 -15.964 -2.084 -1.856 H63 0XX 141 
0XX H64 H64 H 0 1 N N N 26.849 3.812  17.565 -17.027 -1.492 -3.155 H64 0XX 142 
0XX H65 H65 H 0 1 N N N 26.202 2.675  18.796 -15.278 -1.663 -3.443 H65 0XX 143 
0XX H66 H66 H 0 1 N N N 14.821 1.790  14.056 -6.437  5.214  -1.912 H66 0XX 144 
# 
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 
0XX C58 C57 SING N N 1   
0XX C59 C57 SING N N 2   
0XX C57 O56 SING N N 3   
0XX O56 N55 SING N N 4   
0XX O62 S60 DOUB N N 5   
0XX O15 S1  DOUB N N 6   
0XX O14 S1  DOUB N N 7   
0XX N55 S60 SING N N 8   
0XX N55 C54 SING N N 9   
0XX C10 C9  DOUB Y N 10  
0XX C10 C11 SING Y N 11  
0XX C9  C8  SING Y N 12  
0XX C70 C71 DOUB Y N 13  
0XX C70 C69 SING Y N 14  
0XX S60 C63 SING N N 15  
0XX S60 O61 DOUB N N 16  
0XX S1  C2  SING N N 17  
0XX S1  N16 SING N N 18  
0XX C71 C72 SING Y N 19  
0XX C7  C2  DOUB Y N 20  
0XX C7  C6  SING Y N 21  
0XX C63 C68 DOUB Y N 22  
0XX C63 C64 SING Y N 23  
0XX C2  C3  SING Y N 24  
0XX O78 C75 DOUB N N 25  
0XX C68 C67 SING Y N 26  
0XX C6  C5  DOUB Y N 27  
0XX C3  C4  DOUB Y N 28  
0XX O77 N76 SING N N 29  
0XX C75 N76 SING N N 30  
0XX C75 C54 SING N N 31  
0XX C64 C65 DOUB Y N 32  
0XX C54 C51 SING N N 33  
0XX C4  C5  SING Y N 34  
0XX C5  C8  SING N N 35  
0XX C11 C12 DOUB Y N 36  
0XX C67 C66 DOUB Y N 37  
0XX C51 C50 SING N N 38  
0XX C8  C13 DOUB Y N 39  
0XX C65 C66 SING Y N 40  
0XX C66 C69 SING N N 41  
0XX C69 C74 DOUB Y N 42  
0XX C12 C13 SING Y N 43  
0XX N16 O17 SING N N 44  
0XX N16 C20 SING N N 45  
0XX C72 C73 DOUB Y N 46  
0XX C50 N49 SING N N 47  
0XX N49 C48 SING N N 48  
0XX C19 O17 SING N N 49  
0XX C19 C24 SING N N 50  
0XX C19 C23 SING N N 51  
0XX C74 C73 SING Y N 52  
0XX C48 C47 SING N N 53  
0XX C48 O53 DOUB N N 54  
0XX C20 C21 SING N N 55  
0XX C20 C26 SING N N 56  
0XX C47 C46 SING N N 57  
0XX N22 C21 SING N N 58  
0XX N22 O23 SING N N 59  
0XX C21 O25 DOUB N N 60  
0XX C26 C27 SING N N 61  
0XX C46 C45 SING N N 62  
0XX C27 N28 SING N N 63  
0XX C45 N44 SING N N 64  
0XX N28 C29 SING N N 65  
0XX O36 C29 DOUB N N 66  
0XX N44 C43 SING N N 67  
0XX C29 C30 SING N N 68  
0XX O52 C43 DOUB N N 69  
0XX C43 C39 SING N N 70  
0XX C30 C31 SING N N 71  
0XX C31 C32 SING N N 72  
0XX C39 C38 DOUB Y N 73  
0XX C39 C40 SING Y N 74  
0XX C38 C37 SING Y N 75  
0XX C40 C41 DOUB Y N 76  
0XX C32 N33 SING N N 77  
0XX C37 C34 SING N N 78  
0XX C37 C42 DOUB Y N 79  
0XX C41 C42 SING Y N 80  
0XX N33 C34 SING N N 81  
0XX C34 O35 DOUB N N 82  
0XX C3  H1  SING N N 83  
0XX C4  H2  SING N N 84  
0XX C6  H3  SING N N 85  
0XX C7  H4  SING N N 86  
0XX C9  H5  SING N N 87  
0XX C11 H6  SING N N 88  
0XX C12 H7  SING N N 89  
0XX C13 H8  SING N N 90  
0XX N76 H9  SING N N 91  
0XX O77 H10 SING N N 92  
0XX C54 H11 SING N N 93  
0XX C68 H12 SING N N 94  
0XX C67 H13 SING N N 95  
0XX C74 H14 SING N N 96  
0XX C73 H15 SING N N 97  
0XX C72 H16 SING N N 98  
0XX C71 H17 SING N N 99  
0XX C70 H18 SING N N 100 
0XX C65 H19 SING N N 101 
0XX C64 H20 SING N N 102 
0XX C57 H21 SING N N 103 
0XX C59 H22 SING N N 104 
0XX C59 H23 SING N N 105 
0XX C59 H24 SING N N 106 
0XX C58 H25 SING N N 107 
0XX C58 H26 SING N N 108 
0XX C58 H27 SING N N 109 
0XX C51 H28 SING N N 110 
0XX C51 H29 SING N N 111 
0XX C50 H30 SING N N 112 
0XX C50 H31 SING N N 113 
0XX N49 H32 SING N N 114 
0XX C47 H33 SING N N 115 
0XX C47 H34 SING N N 116 
0XX C46 H35 SING N N 117 
0XX C46 H36 SING N N 118 
0XX C45 H37 SING N N 119 
0XX C45 H38 SING N N 120 
0XX N44 H39 SING N N 121 
0XX C38 H40 SING N N 122 
0XX C40 H41 SING N N 123 
0XX C41 H42 SING N N 124 
0XX C42 H43 SING N N 125 
0XX N33 H44 SING N N 126 
0XX C32 H45 SING N N 127 
0XX C32 H46 SING N N 128 
0XX C31 H47 SING N N 129 
0XX C31 H48 SING N N 130 
0XX C30 H49 SING N N 131 
0XX C30 H50 SING N N 132 
0XX N28 H51 SING N N 133 
0XX C27 H52 SING N N 134 
0XX C27 H53 SING N N 135 
0XX C26 H54 SING N N 136 
0XX C26 H55 SING N N 137 
0XX C20 H56 SING N N 138 
0XX N22 H57 SING N N 139 
0XX O23 H58 SING N N 140 
0XX C19 H59 SING N N 141 
0XX C24 H60 SING N N 142 
0XX C24 H61 SING N N 143 
0XX C24 H62 SING N N 144 
0XX C23 H63 SING N N 145 
0XX C23 H64 SING N N 146 
0XX C23 H65 SING N N 147 
0XX C10 H66 SING N N 148 
# 
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 
0XX SMILES           ACDLabs              12.01 "O=S(=O)(N(OC(C)C)C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5" 
0XX InChI            InChI                1.03  
;InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48+
;
0XX InChIKey         InChI                1.03  QTGQZAQZBAEHLR-WPVYDPPMSA-N 
0XX SMILES_CANONICAL CACTVS               3.370 "CC(C)ON([C@@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5" 
0XX SMILES           CACTVS               3.370 "CC(C)ON([CH](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[CH](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5" 
0XX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5ccccc5" 
0XX SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)ON(C(CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5ccccc5" 
# 
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 
0XX "SYSTEMATIC NAME" ACDLabs              12.01 
"N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide" 
0XX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
;N1-[4-[[(3S)-4-(oxidanylamino)-4-oxidanylidene-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butyl]amino]-4-oxidanylidene-butyl]-N3-[4-[[(3R)-4-(oxidanylamino)-4-oxidanylidene-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0XX "Create component" 2012-09-18 RCSB 
0XX "Initial release"  2013-04-24 RCSB 
# 
