data_BEJ
# 
_chem_comp.id                                    BEJ 
_chem_comp.name                                  N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H52 N6 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "INHIBITOR BEA428" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-31 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        768.898 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BEJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EC2 
_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 
BEJ C01  C01  C 0 1 Y N N 9.835  24.397 2.085  4.187  1.249  -0.494 C01  BEJ 1   
BEJ C02  C02  C 0 1 Y N N 9.040  25.549 1.879  4.539  2.270  -1.358 C02  BEJ 2   
BEJ C03  C03  C 0 1 Y N N 7.635  25.501 2.139  5.390  2.021  -2.415 C03  BEJ 3   
BEJ C04  C04  C 0 1 Y N N 7.007  24.279 2.615  5.896  0.737  -2.610 C04  BEJ 4   
BEJ C05  C05  C 0 1 Y N N 7.851  23.116 2.818  5.539  -0.287 -1.736 C05  BEJ 5   
BEJ C06  C06  C 0 1 Y N N 9.248  23.157 2.561  4.691  -0.025 -0.679 C06  BEJ 6   
BEJ C07  C07  C 0 1 Y N N 16.297 22.493 8.554  -4.152 -1.247 -0.560 C07  BEJ 7   
BEJ C08  C08  C 0 1 Y N N 15.453 21.603 9.331  -4.490 -2.268 -1.430 C08  BEJ 8   
BEJ C09  C09  C 0 1 Y N N 16.010 20.427 9.930  -5.325 -2.018 -2.500 C09  BEJ 9   
BEJ C10  C10  C 0 1 Y N N 17.417 20.123 9.761  -5.828 -0.735 -2.703 C10  BEJ 10  
BEJ C11  C11  C 0 1 Y N N 18.251 21.028 8.977  -5.485 0.290  -1.823 C11  BEJ 11  
BEJ C12  C12  C 0 1 Y N N 17.699 22.211 8.372  -4.653 0.027  -0.753 C12  BEJ 12  
BEJ C13  C13  C 0 1 N N N 15.668 23.708 7.925  -3.240 -1.527 0.607  C13  BEJ 13  
BEJ O14  O14  O 0 1 N N N 14.601 23.314 7.007  -1.883 -1.317 0.211  O14  BEJ 14  
BEJ C15  C15  C 0 1 N N R 15.084 22.860 5.730  -1.072 -1.596 1.353  C15  BEJ 15  
BEJ C16  C16  C 0 1 N N R 14.122 23.245 4.616  0.195  -0.740 1.301  C16  BEJ 16  
BEJ C17  C17  C 0 1 N N R 13.715 24.695 4.687  -0.190 0.741  1.298  C17  BEJ 17  
BEJ C18  C18  C 0 1 N N R 12.344 24.926 4.013  1.076  1.597  1.371  C18  BEJ 18  
BEJ C19  C19  C 0 1 N N N 11.220 24.826 5.065  0.697  3.056  1.368  C19  BEJ 19  
BEJ O20  O20  O 0 1 N N N 10.983 23.756 5.642  1.021  3.765  0.439  O20  BEJ 20  
BEJ N21  N21  N 0 1 N N N 10.491 25.992 5.317  -0.002 3.572  2.398  N21  BEJ 21  
BEJ C22  C22  C 0 1 N N S 9.348  26.162 6.285  -0.371 4.990  2.396  C22  BEJ 22  
BEJ C23  C23  C 0 1 N N N 9.818  26.832 7.646  -1.670 5.178  1.610  C23  BEJ 23  
BEJ C24  C24  C 0 1 N N N 10.939 26.046 8.394  -1.470 4.700  0.171  C24  BEJ 24  
BEJ C25  C25  C 0 1 N N N 8.668  27.100 8.658  -2.785 4.362  2.268  C25  BEJ 25  
BEJ C26  C26  C 0 1 N N N 8.603  27.115 5.590  -0.568 5.460  3.814  C26  BEJ 26  
BEJ O27  O27  O 0 1 N N N 8.696  28.142 5.014  -0.416 4.687  4.736  O27  BEJ 27  
BEJ N28  N28  N 0 1 N N N 6.987  26.644 5.553  -0.914 6.740  4.057  N28  BEJ 28  
BEJ C29  C29  C 0 1 N N N 5.954  27.443 4.894  -1.106 7.197  5.436  C29  BEJ 29  
BEJ O30  O30  O 0 1 N N N 12.075 23.973 2.918  1.906  1.318  0.241  O30  BEJ 30  
BEJ C31  C31  C 0 1 N N N 11.304 24.467 1.816  3.256  1.528  0.659  C31  BEJ 31  
BEJ O32  O32  O 0 1 N N N 14.834 25.448 4.220  -1.019 1.020  2.428  O32  BEJ 32  
BEJ O33  O33  O 0 1 N N N 14.651 22.914 3.316  1.007  -1.019 2.443  O33  BEJ 33  
BEJ C34  C34  C 0 1 N N N 15.224 21.362 5.654  -0.692 -3.055 1.356  C34  BEJ 34  
BEJ O35  O35  O 0 1 N N N 14.294 20.658 6.057  -1.002 -3.763 0.422  O35  BEJ 35  
BEJ N36  N36  N 0 1 N N N 16.424 20.899 5.136  -0.009 -3.571 2.397  N36  BEJ 36  
BEJ C37  C37  C 0 1 N N S 16.775 19.488 4.981  0.359  -4.989 2.399  C37  BEJ 37  
BEJ C38  C38  C 0 1 N N N 16.816 19.054 3.464  1.671  -5.177 1.635  C38  BEJ 38  
BEJ C39  C39  C 0 1 N N N 17.255 17.564 3.243  1.459  -4.817 0.163  C39  BEJ 39  
BEJ C40  C40  C 0 1 N N N 15.490 19.321 2.741  2.745  -4.266 2.233  C40  BEJ 40  
BEJ C41  C41  C 0 1 N N N 18.192 19.344 5.557  0.534  -5.460 3.820  C41  BEJ 41  
BEJ O42  O42  O 0 1 N N N 19.118 20.083 5.164  0.775  -4.660 4.699  O42  BEJ 42  
BEJ N43  N43  N 0 1 N N N 18.331 18.347 6.516  0.424  -6.771 4.114  N43  BEJ 43  
BEJ C44  C44  C 0 1 N N N 19.624 18.127 7.114  0.482  -7.216 5.509  C44  BEJ 44  
BEJ C45  C45  C 0 1 Y N N 5.506  24.209 2.892  6.812  0.463  -3.745 C45  BEJ 45  
BEJ C46  C46  C 0 1 Y N N 4.905  23.454 3.965  7.911  -0.385 -3.582 C46  BEJ 46  
BEJ C47  C47  C 0 1 Y N N 3.473  23.439 4.153  8.735  -0.609 -4.671 C47  BEJ 47  
BEJ C48  C48  C 0 1 Y N N 2.685  24.205 3.227  8.447  0.008  -5.875 C48  BEJ 48  
BEJ N49  N49  N 0 1 Y N N 3.217  24.942 2.185  7.403  0.803  -5.999 N49  BEJ 49  
BEJ C50  C50  C 0 1 Y N N 4.577  24.932 2.039  6.587  1.041  -4.992 C50  BEJ 50  
BEJ C51  C51  C 0 1 Y N N 18.004 18.883 10.393 -6.726 -0.459 -3.852 C51  BEJ 51  
BEJ C52  C52  C 0 1 Y N N 17.265 17.646 10.560 -7.828 0.388  -3.705 C52  BEJ 52  
BEJ C53  C53  C 0 1 Y N N 17.875 16.493 11.174 -8.634 0.613  -4.808 C53  BEJ 53  
BEJ C54  C54  C 0 1 Y N N 19.229 16.634 11.602 -8.327 -0.003 -6.007 C54  BEJ 54  
BEJ N55  N55  N 0 1 Y N N 19.966 17.800 11.457 -7.281 -0.799 -6.115 N55  BEJ 55  
BEJ C56  C56  C 0 1 Y N N 19.362 18.876 10.873 -6.481 -1.037 -5.095 C56  BEJ 56  
BEJ H2   H2   H 0 1 N N N 9.494  26.463 1.526  4.146  3.265  -1.205 H2   BEJ 57  
BEJ H3   H3   H 0 1 N N N 7.033  26.383 1.980  5.664  2.819  -3.089 H3   BEJ 58  
BEJ H5   H5   H 0 1 N N N 7.407  22.198 3.173  5.928  -1.284 -1.883 H5   BEJ 59  
BEJ H6   H6   H 0 1 N N N 9.862  22.282 2.717  4.414  -0.819 -0.001 H6   BEJ 60  
BEJ H8   H8   H 0 1 N N N 14.404 21.828 9.457  -4.100 -3.263 -1.272 H8   BEJ 61  
BEJ H9   H9   H 0 1 N N N 15.381 19.766 10.508 -5.588 -2.816 -3.179 H9   BEJ 62  
BEJ H11  H11  H 0 1 N N N 19.300 20.806 8.849  -5.872 1.287  -1.976 H11  BEJ 63  
BEJ H12  H12  H 0 1 N N N 18.323 22.875 7.793  -4.387 0.820  -0.070 H12  BEJ 64  
BEJ H131 1H13 H 0 0 N N N 16.438 24.257 7.363  -3.369 -2.560 0.930  H131 BEJ 65  
BEJ H132 2H13 H 0 0 N N N 15.246 24.346 8.716  -3.486 -0.855 1.429  H132 BEJ 66  
BEJ H15  H15  H 0 1 N N N 16.067 23.339 5.612  -1.629 -1.364 2.261  H15  BEJ 67  
BEJ H16  H16  H 0 1 N N N 13.212 22.647 4.769  0.753  -0.972 0.393  H16  BEJ 68  
BEJ H17  H17  H 0 1 N N N 13.506 25.053 5.706  -0.733 0.973  0.382  H17  BEJ 69  
BEJ H18  H18  H 0 1 N N N 12.371 25.933 3.572  1.620  1.365  2.287  H18  BEJ 70  
BEJ H21  H21  H 0 1 N N N 10.757 26.804 4.797  -0.261 3.005  3.141  H21  BEJ 71  
BEJ H22  H22  H 0 1 N N N 8.853  25.218 6.555  0.424  5.571  1.928  H22  BEJ 72  
BEJ H23  H23  H 0 1 N N N 10.223 27.794 7.297  -1.944 6.233  1.609  H23  BEJ 73  
BEJ H241 1H24 H 0 0 N N N 10.538 25.085 8.750  -2.396 4.834  -0.389 H241 BEJ 74  
BEJ H242 2H24 H 0 0 N N N 11.291 26.637 9.252  -0.675 5.281  -0.297 H242 BEJ 75  
BEJ H243 3H24 H 0 0 N N N 11.778 25.861 7.708  -1.195 3.645  0.173  H243 BEJ 76  
BEJ H251 1H25 H 0 0 N N N 7.938  26.278 8.610  -2.928 4.702  3.293  H251 BEJ 77  
BEJ H252 2H25 H 0 0 N N N 8.171  28.048 8.405  -3.711 4.496  1.708  H252 BEJ 78  
BEJ H253 3H25 H 0 0 N N N 9.081  27.163 9.675  -2.511 3.307  2.270  H253 BEJ 79  
BEJ H28  H28  H 0 1 N N N 6.724  25.788 5.997  -1.035 7.358  3.320  H28  BEJ 80  
BEJ H291 1H29 H 0 0 N N N 5.560  26.891 4.028  -1.380 8.252  5.434  H291 BEJ 81  
BEJ H292 2H29 H 0 0 N N N 6.388  28.396 4.556  -1.900 6.616  5.904  H292 BEJ 82  
BEJ H293 3H29 H 0 0 N N N 5.137  27.644 5.603  -0.180 7.063  5.995  H293 BEJ 83  
BEJ H311 1H31 H 0 0 N N N 11.572 25.522 1.657  3.380  2.561  0.984  H311 BEJ 84  
BEJ H312 2H31 H 0 0 N N N 11.528 23.857 0.928  3.490  0.856  1.485  H312 BEJ 85  
BEJ H32  H32  H 0 1 N N N 14.738 25.615 3.290  -0.502 0.801  3.215  H32  BEJ 86  
BEJ H33  H33  H 0 1 N N N 13.938 22.841 2.693  0.477  -0.801 3.222  H33  BEJ 87  
BEJ H36  H36  H 0 1 N N N 17.098 21.579 4.848  0.238  -3.005 3.144  H36  BEJ 88  
BEJ H37  H37  H 0 1 N N N 16.028 18.859 5.487  -0.428 -5.570 1.918  H37  BEJ 89  
BEJ H38  H38  H 0 1 N N N 17.594 19.692 3.020  1.991  -6.216 1.712  H38  BEJ 90  
BEJ H391 1H39 H 0 0 N N N 16.495 16.891 3.667  1.139  -3.778 0.085  H391 BEJ 91  
BEJ H392 2H39 H 0 0 N N N 18.220 17.388 3.741  2.394  -4.950 -0.382 H392 BEJ 92  
BEJ H393 3H39 H 0 0 N N N 17.358 17.367 2.166  0.694  -5.466 -0.264 H393 BEJ 93  
BEJ H401 1H40 H 0 0 N N N 15.284 18.500 2.038  2.393  -3.234 2.223  H401 BEJ 94  
BEJ H402 2H40 H 0 0 N N N 15.559 20.269 2.188  2.949  -4.570 3.260  H402 BEJ 95  
BEJ H403 3H40 H 0 0 N N N 14.676 19.385 3.478  3.658  -4.344 1.643  H403 BEJ 96  
BEJ H43  H43  H 0 1 N N N 17.545 17.791 6.787  0.306  -7.419 3.402  H43  BEJ 97  
BEJ H441 1H44 H 0 0 N N N 19.611 17.183 7.679  0.375  -8.300 5.549  H441 BEJ 98  
BEJ H442 2H44 H 0 0 N N N 19.859 18.959 7.794  1.440  -6.929 5.942  H442 BEJ 99  
BEJ H443 3H44 H 0 0 N N N 20.389 18.071 6.325  -0.326 -6.751 6.073  H443 BEJ 100 
BEJ H46  H46  H 0 1 N N N 5.536  22.892 4.638  8.113  -0.853 -2.630 H46  BEJ 101 
BEJ H47  H47  H 0 1 N N N 3.015  22.877 4.954  9.594  -1.258 -4.582 H47  BEJ 102 
BEJ H48  H48  H 0 1 N N N 1.612  24.205 3.353  9.088  -0.165 -6.727 H48  BEJ 103 
BEJ H50  H50  H 0 1 N N N 4.994  25.507 1.225  5.742  1.699  -5.132 H50  BEJ 104 
BEJ H52  H52  H 0 1 N N N 16.242 17.588 10.219 -8.044 0.856  -2.756 H52  BEJ 105 
BEJ H53  H53  H 0 1 N N N 17.334 15.568 11.304 -9.494 1.262  -4.731 H53  BEJ 106 
BEJ H54  H54  H 0 1 N N N 19.707 15.784 12.065 -8.955 0.169  -6.869 H54  BEJ 107 
BEJ H56  H56  H 0 1 N N N 19.940 19.781 10.764 -5.634 -1.695 -5.223 H56  BEJ 108 
# 
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 
BEJ C01 C02  DOUB Y N 1   
BEJ C01 C06  SING Y N 2   
BEJ C01 C31  SING N N 3   
BEJ C02 C03  SING Y N 4   
BEJ C02 H2   SING N N 5   
BEJ C03 C04  DOUB Y N 6   
BEJ C03 H3   SING N N 7   
BEJ C04 C05  SING Y N 8   
BEJ C04 C45  SING N N 9   
BEJ C05 C06  DOUB Y N 10  
BEJ C05 H5   SING N N 11  
BEJ C06 H6   SING N N 12  
BEJ C07 C08  DOUB Y N 13  
BEJ C07 C12  SING Y N 14  
BEJ C07 C13  SING N N 15  
BEJ C08 C09  SING Y N 16  
BEJ C08 H8   SING N N 17  
BEJ C09 C10  DOUB Y N 18  
BEJ C09 H9   SING N N 19  
BEJ C10 C11  SING Y N 20  
BEJ C10 C51  SING N N 21  
BEJ C11 C12  DOUB Y N 22  
BEJ C11 H11  SING N N 23  
BEJ C12 H12  SING N N 24  
BEJ C13 O14  SING N N 25  
BEJ C13 H131 SING N N 26  
BEJ C13 H132 SING N N 27  
BEJ O14 C15  SING N N 28  
BEJ C15 C16  SING N N 29  
BEJ C15 C34  SING N N 30  
BEJ C15 H15  SING N N 31  
BEJ C16 C17  SING N N 32  
BEJ C16 O33  SING N N 33  
BEJ C16 H16  SING N N 34  
BEJ C17 C18  SING N N 35  
BEJ C17 O32  SING N N 36  
BEJ C17 H17  SING N N 37  
BEJ C18 C19  SING N N 38  
BEJ C18 O30  SING N N 39  
BEJ C18 H18  SING N N 40  
BEJ C19 O20  DOUB N N 41  
BEJ C19 N21  SING N N 42  
BEJ N21 C22  SING N N 43  
BEJ N21 H21  SING N N 44  
BEJ C22 C23  SING N N 45  
BEJ C22 C26  SING N N 46  
BEJ C22 H22  SING N N 47  
BEJ C23 C24  SING N N 48  
BEJ C23 C25  SING N N 49  
BEJ C23 H23  SING N N 50  
BEJ C24 H241 SING N N 51  
BEJ C24 H242 SING N N 52  
BEJ C24 H243 SING N N 53  
BEJ C25 H251 SING N N 54  
BEJ C25 H252 SING N N 55  
BEJ C25 H253 SING N N 56  
BEJ C26 O27  DOUB N N 57  
BEJ C26 N28  SING N N 58  
BEJ N28 C29  SING N N 59  
BEJ N28 H28  SING N N 60  
BEJ C29 H291 SING N N 61  
BEJ C29 H292 SING N N 62  
BEJ C29 H293 SING N N 63  
BEJ O30 C31  SING N N 64  
BEJ C31 H311 SING N N 65  
BEJ C31 H312 SING N N 66  
BEJ O32 H32  SING N N 67  
BEJ O33 H33  SING N N 68  
BEJ C34 O35  DOUB N N 69  
BEJ C34 N36  SING N N 70  
BEJ N36 C37  SING N N 71  
BEJ N36 H36  SING N N 72  
BEJ C37 C38  SING N N 73  
BEJ C37 C41  SING N N 74  
BEJ C37 H37  SING N N 75  
BEJ C38 C39  SING N N 76  
BEJ C38 C40  SING N N 77  
BEJ C38 H38  SING N N 78  
BEJ C39 H391 SING N N 79  
BEJ C39 H392 SING N N 80  
BEJ C39 H393 SING N N 81  
BEJ C40 H401 SING N N 82  
BEJ C40 H402 SING N N 83  
BEJ C40 H403 SING N N 84  
BEJ C41 O42  DOUB N N 85  
BEJ C41 N43  SING N N 86  
BEJ N43 C44  SING N N 87  
BEJ N43 H43  SING N N 88  
BEJ C44 H441 SING N N 89  
BEJ C44 H442 SING N N 90  
BEJ C44 H443 SING N N 91  
BEJ C45 C46  DOUB Y N 92  
BEJ C45 C50  SING Y N 93  
BEJ C46 C47  SING Y N 94  
BEJ C46 H46  SING N N 95  
BEJ C47 C48  DOUB Y N 96  
BEJ C47 H47  SING N N 97  
BEJ C48 N49  SING Y N 98  
BEJ C48 H48  SING N N 99  
BEJ N49 C50  DOUB Y N 100 
BEJ C50 H50  SING N N 101 
BEJ C51 C52  DOUB Y N 102 
BEJ C51 C56  SING Y N 103 
BEJ C52 C53  SING Y N 104 
BEJ C52 H52  SING N N 105 
BEJ C53 C54  DOUB Y N 106 
BEJ C53 H53  SING N N 107 
BEJ C54 N55  SING Y N 108 
BEJ C54 H54  SING N N 109 
BEJ N55 C56  DOUB Y N 110 
BEJ C56 H56  SING N N 111 
# 
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 
BEJ SMILES           ACDLabs              10.04 O=C(NC)C(NC(=O)C(OCc2ccc(c1cccnc1)cc2)C(O)C(O)C(OCc4ccc(c3cccnc3)cc4)C(=O)NC(C(=O)NC)C(C)C)C(C)C 
BEJ InChI            InChI                1.02b 
;InChI=1/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1/f/h43-44,47-48H
;
BEJ InChIKey         InChI                1.02b FOBRXMROTNVGST-IKDARXNVDY 
BEJ SMILES_CANONICAL CACTVS               3.341 CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cccnc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cccnc4)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C 
BEJ SMILES           CACTVS               3.341 CNC(=O)[CH](NC(=O)[CH](OCc1ccc(cc1)c2cccnc2)[CH](O)[CH](O)[CH](OCc3ccc(cc3)c4cccnc4)C(=O)N[CH](C(C)C)C(=O)NC)C(C)C 
BEJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCc1ccc(cc1)c2cccnc2)O)O)OCc3ccc(cc3)c4cccnc4 
BEJ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NC)OCc1ccc(cc1)c2cccnc2)O)O)OCc3ccc(cc3)c4cccnc4 
# 
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 
BEJ "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[(4-pyridin-3-ylbenzyl)oxy]hexanediamide (non-preferred name)
;
BEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-methylamino-1-oxo-butan-2-yl]-2,5-bis[(4-pyridin-3-ylphenyl)methoxy]hexanediamide"             
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