data_B3C
# 
_chem_comp.id                                    B3C 
_chem_comp.name                                  "benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H51 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-05 
_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                        761.905 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B3C 
_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        3E0P 
_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 
B3C C10  C10  C 0 1 N N N 16.944 37.394 4.797  -0.884  2.774  1.289  C10  B3C 1   
B3C C12  C12  C 0 1 N N N 17.114 39.458 3.654  1.164   2.069  0.249  C12  B3C 2   
B3C C21  C21  C 0 1 Y N N 20.654 38.876 -0.132 7.069   2.871  0.787  C21  B3C 3   
B3C C26  C26  C 0 1 N N N 13.440 41.592 1.434  3.467   -2.628 -0.794 C26  B3C 4   
B3C C24  C24  C 0 1 Y N N 18.901 39.828 -2.044 6.657   0.242  1.535  C24  B3C 5   
B3C C23  C23  C 0 1 Y N N 19.999 39.091 -2.463 7.664   0.979  2.129  C23  B3C 6   
B3C C14  C14  C 0 1 N N N 15.317 38.954 1.977  1.051   -0.383 0.781  C14  B3C 7   
B3C C19  C19  C 0 1 Y N N 18.674 40.088 -0.698 5.856   0.819  0.567  C19  B3C 8   
B3C C18  C18  C 0 1 N N N 17.483 40.905 -0.237 4.758   0.015  -0.080 C18  B3C 9   
B3C C17  C17  C 0 1 N N N 16.322 39.967 0.077  3.466   0.177  0.722  C17  B3C 10  
B3C C16  C16  C 0 1 N N R 15.503 40.293 1.303  2.351   -0.639 0.064  C16  B3C 11  
B3C C7   C7   C 0 1 N N N 14.539 37.013 4.141  -1.862  0.511  0.890  C7   B3C 12  
B3C C5   C5   C 0 1 N N S 12.833 35.379 4.563  -4.241  0.003  0.742  C5   B3C 13  
B3C C4   C4   C 0 1 N N N 12.297 34.423 3.515  -4.389  -1.359 1.423  C4   B3C 14  
B3C C3   C3   C 0 1 N N N 11.886 35.163 2.255  -3.156  -2.214 1.127  C3   B3C 15  
B3C C30  C30  C 0 1 Y N N 10.968 43.961 0.613  4.850   -5.946 -1.522 C30  B3C 16  
B3C C31  C31  C 0 1 Y N N 10.699 45.184 0.014  3.987   -6.878 -2.067 C31  B3C 17  
B3C C2   C2   C 0 1 N N N 11.066 34.225 1.343  -3.304  -3.576 1.807  C2   B3C 18  
B3C O    O    O 0 1 N N N 13.789 37.852 4.612  -1.667  -0.282 -0.006 O    B3C 19  
B3C C    C    C 0 1 N N N 11.057 34.915 -0.028 -2.070  -4.431 1.511  C    B3C 20  
B3C O46  O46  O 0 1 N N N 11.889 34.143 6.347  -5.829  0.901  2.327  O46  B3C 21  
B3C C45  C45  C 0 1 N N S 12.918 34.670 5.910  -5.526  0.812  0.934  C45  B3C 22  
B3C C47  C47  C 0 1 Y N N 13.439 35.684 6.849  -6.661  0.128  0.216  C47  B3C 23  
B3C O51  O51  O 0 1 Y N N 12.615 36.535 7.428  -7.196  0.544  -0.943 O51  B3C 24  
B3C C50  C50  C 0 1 Y N N 13.542 37.327 8.141  -8.186  -0.312 -1.280 C50  B3C 25  
B3C C52  C52  C 0 1 Y N N 13.203 38.392 8.975  -9.070  -0.388 -2.346 C52  B3C 26  
B3C C53  C53  C 0 1 Y N N 14.245 39.051 9.607  -9.990  -1.415 -2.403 C53  B3C 27  
B3C C54  C54  C 0 1 Y N N 15.569 38.662 9.430  -10.037 -2.373 -1.401 C54  B3C 28  
B3C C55  C55  C 0 1 Y N N 15.882 37.584 8.611  -9.167  -2.312 -0.336 C55  B3C 29  
B3C C49  C49  C 0 1 Y N N 14.844 36.908 7.945  -8.231  -1.279 -0.265 C49  B3C 30  
B3C N48  N48  N 0 1 Y N N 14.779 35.813 7.089  -7.257  -0.950 0.626  N48  B3C 31  
B3C N6   N6   N 0 1 N N N 14.156 35.739 4.073  -3.115  0.727  1.338  N6   B3C 32  
B3C C9   C9   C 0 1 N N S 15.916 37.329 3.650  -0.705  1.256  1.503  C9   B3C 33  
B3C N13  N13  N 0 1 N N N 16.057 38.646 3.025  0.548   0.866  0.839  N13  B3C 34  
B3C C11  C11  C 0 1 N N R 17.986 38.429 4.370  -0.013  3.053  0.035  C11  B3C 35  
B3C O36  O36  O 0 1 N N N 18.876 37.887 3.390  0.447   4.406  0.022  O36  B3C 36  
B3C C37  C37  C 0 1 N N N 19.896 37.078 3.936  0.640   4.941  -1.289 C37  B3C 37  
B3C C38  C38  C 0 1 Y N N 20.741 36.341 2.932  1.123   6.365  -1.184 C38  B3C 38  
B3C C44  C44  C 0 1 Y N N 22.082 36.692 2.775  2.477   6.633  -1.126 C44  B3C 39  
B3C C43  C43  C 0 1 Y N N 22.869 35.976 1.867  2.920   7.939  -1.030 C43  B3C 40  
B3C C41  C41  C 0 1 Y N N 22.282 34.952 1.126  2.008   8.977  -0.992 C41  B3C 41  
B3C CL   CL   C 0 1 N N N 23.265 34.039 -0.014 2.491   10.400 -0.887 CL   B3C 42  
B3C C40  C40  C 0 1 Y N N 20.961 34.617 1.288  0.653   8.709  -1.052 C40  B3C 43  
B3C C39  C39  C 0 1 Y N N 20.195 35.304 2.208  0.211   7.403  -1.152 C39  B3C 44  
B3C O15  O15  O 0 1 N N N 14.482 38.195 1.537  0.456   -1.301 1.306  O15  B3C 45  
B3C C22  C22  C 0 1 Y N N 20.866 38.633 -1.480 7.870   2.294  1.755  C22  B3C 46  
B3C C20  C20  C 0 1 Y N N 19.553 39.615 0.264  6.062   2.133  0.193  C20  B3C 47  
B3C N25  N25  N 0 1 N N N 14.196 40.692 0.811  2.679   -2.065 0.143  N25  B3C 48  
B3C O27  O27  O 0 1 N N N 13.785 42.164 2.467  3.906   -1.952 -1.704 O27  B3C 49  
B3C O28  O28  O 0 1 N N N 12.149 41.923 0.895  3.769   -3.938 -0.723 O28  B3C 50  
B3C C29  C29  C 0 1 N N N 12.041 43.073 0.060  4.623   -4.476 -1.766 C29  B3C 51  
B3C C35  C35  C 0 1 Y N N 10.236 43.549 1.715  5.917   -6.361 -0.747 C35  B3C 52  
B3C C34  C34  C 0 1 Y N N 9.236  44.371 2.235  6.121   -7.709 -0.518 C34  B3C 53  
B3C C33  C33  C 0 1 Y N N 8.977  45.599 1.637  5.259   -8.641 -1.063 C33  B3C 54  
B3C C32  C32  C 0 1 Y N N 9.702  46.002 0.524  4.195   -8.226 -1.843 C32  B3C 55  
B3C N    N    N 0 1 N N N 10.119 36.014 -0.033 -2.213  -5.739 2.165  N    B3C 56  
B3C H10  H10  H 0 1 N N N 16.459 37.697 5.736  -1.929  3.015  1.094  H10  B3C 57  
B3C H10A H10A H 0 0 N N N 17.405 36.412 4.980  -0.512  3.331  2.148  H10A B3C 58  
B3C H12  H12  H 0 1 N N N 17.690 40.019 2.903  1.896   2.496  0.934  H12  B3C 59  
B3C H12A H12A H 0 0 N N N 16.712 40.220 4.337  1.633   1.825  -0.705 H12A B3C 60  
B3C H21  H21  H 0 1 N N N 21.344 38.491 0.605  7.228   3.900  0.498  H21  B3C 61  
B3C H24  H24  H 0 1 N N N 18.208 40.208 -2.780 6.496   -0.786 1.827  H24  B3C 62  
B3C H23  H23  H 0 1 N N N 20.172 38.883 -3.508 8.289   0.529  2.885  H23  B3C 63  
B3C H18  H18  H 0 1 N N N 17.753 41.472 0.666  4.601   0.369  -1.099 H18  B3C 64  
B3C H18A H18A H 0 0 N N N 17.187 41.606 -1.031 5.043   -1.038 -0.102 H18A B3C 65  
B3C H17  H17  H 0 1 N N N 15.640 39.994 -0.786 3.623   -0.177 1.740  H17  B3C 66  
B3C H17A H17A H 0 0 N N N 16.781 38.988 0.281  3.181   1.229  0.743  H17A B3C 67  
B3C H16  H16  H 0 1 N N N 15.948 41.059 1.955  2.254   -0.346 -0.981 H16  B3C 68  
B3C H5   H5   H 0 1 N N N 12.196 36.263 4.713  -4.057  -0.141 -0.322 H5   B3C 69  
B3C H4   H4   H 0 1 N N N 13.083 33.696 3.261  -4.484  -1.219 2.500  H4   B3C 70  
B3C H4A  H4A  H 0 1 N N N 11.412 33.915 3.926  -5.279  -1.860 1.042  H4A  B3C 71  
B3C H3   H3   H 0 1 N N N 11.273 36.035 2.527  -3.061  -2.355 0.050  H3   B3C 72  
B3C H3A  H3A  H 0 1 N N N 12.787 35.496 1.719  -2.266  -1.713 1.507  H3A  B3C 73  
B3C H31  H31  H 0 1 N N N 11.266 45.499 -0.849 3.151   -6.553 -2.668 H31  B3C 74  
B3C H2   H2   H 0 1 N N N 11.531 33.230 1.281  -3.398  -3.436 2.884  H2   B3C 75  
B3C H2A  H2A  H 0 1 N N N 10.049 34.061 1.728  -4.194  -4.078 1.427  H2A  B3C 76  
B3C H    H    H 0 1 N N N 12.065 35.299 -0.245 -1.976  -4.572 0.434  H    B3C 77  
B3C HA   HA   H 0 1 N N N 10.756 34.185 -0.793 -1.181  -3.930 1.892  HA   B3C 78  
B3C HO46 HO46 H 0 0 N N N 11.975 34.008 7.283  -5.964  0.045  2.756  HO46 B3C 79  
B3C H45  H45  H 0 1 N N N 13.567 33.791 5.782  -5.389  1.813  0.527  H45  B3C 80  
B3C H52  H52  H 0 1 N N N 12.175 38.689 9.122  -9.039  0.354  -3.129 H52  B3C 81  
B3C H53  H53  H 0 1 N N N 14.024 39.888 10.253 -10.677 -1.473 -3.233 H53  B3C 82  
B3C H54  H54  H 0 1 N N N 16.358 39.201 9.932  -10.762 -3.172 -1.457 H54  B3C 83  
B3C H55  H55  H 0 1 N N N 16.908 37.270 8.488  -9.208  -3.060 0.442  H55  B3C 84  
B3C HN6  HN6  H 0 1 N N N 14.765 35.043 3.693  -3.271  1.362  2.055  HN6  B3C 85  
B3C H9   H9   H 0 1 N N N 16.092 36.515 2.931  -0.646  1.037  2.569  H9   B3C 86  
B3C H11  H11  H 0 1 N N N 18.592 38.796 5.211  -0.558  2.818  -0.879 H11  B3C 87  
B3C H37  H37  H 0 1 N N N 20.564 37.732 4.515  1.382   4.344  -1.820 H37  B3C 88  
B3C H37A H37A H 0 0 N N N 19.389 36.307 4.535  -0.304  4.916  -1.834 H37A B3C 89  
B3C H44  H44  H 0 1 N N N 22.506 37.505 3.346  3.190   5.822  -1.156 H44  B3C 90  
B3C H43  H43  H 0 1 N N N 23.915 36.213 1.742  3.979   8.148  -0.984 H43  B3C 91  
B3C HL   HL   H 0 1 N N N 22.685 33.849 -0.929 2.639   10.809 -1.887 HL   B3C 92  
B3C HLA  HLA  H 0 1 N N N 24.167 34.617 -0.265 1.749   10.997 -0.357 HLA  B3C 93  
B3C HLB  HLB  H 0 1 N N N 23.558 33.081 0.440  3.434   10.425 -0.341 HLB  B3C 94  
B3C H40  H40  H 0 1 N N N 20.525 33.823 0.701  -0.059  9.520  -1.023 H40  B3C 95  
B3C H39  H39  H 0 1 N N N 19.162 35.027 2.361  -0.848  7.194  -1.202 H39  B3C 96  
B3C H22  H22  H 0 1 N N N 21.737 38.067 -1.776 8.657   2.870  2.219  H22  B3C 97  
B3C H20  H20  H 0 1 N N N 19.381 39.821 1.310  5.437   2.584  -0.563 H20  B3C 98  
B3C HN25 HN25 H 0 0 N N N 13.851 40.274 -0.029 2.329   -2.604 0.869  HN25 B3C 99  
B3C H29  H29  H 0 1 N N N 11.781 42.767 -0.964 5.580   -3.954 -1.757 H29  B3C 100 
B3C H29A H29A H 0 0 N N N 13.000 43.611 0.034  4.143   -4.339 -2.735 H29A B3C 101 
B3C H35  H35  H 0 1 N N N 10.440 42.592 2.171  6.591   -5.633 -0.321 H35  B3C 102 
B3C H34  H34  H 0 1 N N N 8.667  44.055 3.097  6.955   -8.033 0.086  H34  B3C 103 
B3C H33  H33  H 0 1 N N N 8.209  46.242 2.040  5.419   -9.694 -0.885 H33  B3C 104 
B3C H32  H32  H 0 1 N N N 9.490  46.952 0.056  3.521   -8.955 -2.269 H32  B3C 105 
B3C HN   HN   H 0 1 N N N 9.902  36.272 0.908  -1.410  -6.323 1.984  HN   B3C 106 
B3C HNA  HNA  H 0 1 N N N 10.524 36.795 -0.508 -2.366  -5.633 3.156  HNA  B3C 107 
# 
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 
B3C C10 C9   SING N N 1   
B3C C10 C11  SING N N 2   
B3C C12 N13  SING N N 3   
B3C C12 C11  SING N N 4   
B3C C21 C22  DOUB N N 5   
B3C C21 C20  SING N N 6   
B3C C26 N25  SING N N 7   
B3C C26 O27  DOUB N N 8   
B3C C26 O28  SING Y N 9   
B3C C24 C23  DOUB Y N 10  
B3C C24 C19  SING N N 11  
B3C C23 C22  SING N N 12  
B3C C14 C16  SING N N 13  
B3C C14 N13  SING N N 14  
B3C C14 O15  DOUB Y N 15  
B3C C19 C18  SING Y N 16  
B3C C19 C20  DOUB N N 17  
B3C C18 C17  SING Y N 18  
B3C C17 C16  SING N N 19  
B3C C16 N25  SING N N 20  
B3C C7  O    DOUB N N 21  
B3C C7  N6   SING N N 22  
B3C C7  C9   SING N N 23  
B3C C5  C4   SING Y N 24  
B3C C5  C45  SING N N 25  
B3C C5  N6   SING N N 26  
B3C C4  C3   SING N N 27  
B3C C3  C2   SING N N 28  
B3C C30 C31  DOUB N N 29  
B3C C30 C29  SING N N 30  
B3C C30 C35  SING N N 31  
B3C C31 C32  SING N N 32  
B3C C2  C    SING N N 33  
B3C C   N    SING N N 34  
B3C O46 C45  SING N N 35  
B3C C45 C47  SING N N 36  
B3C C47 O51  SING N N 37  
B3C C47 N48  DOUB N N 38  
B3C O51 C50  SING N N 39  
B3C C50 C52  DOUB N N 40  
B3C C50 C49  SING N N 41  
B3C C52 C53  SING N N 42  
B3C C53 C54  DOUB N N 43  
B3C C54 C55  SING N N 44  
B3C C55 C49  DOUB N N 45  
B3C C49 N48  SING Y N 46  
B3C C9  N13  SING N N 47  
B3C C11 O36  SING Y N 48  
B3C O36 C37  SING Y N 49  
B3C C37 C38  SING N N 50  
B3C C38 C44  DOUB N N 51  
B3C C38 C39  SING N N 52  
B3C C44 C43  SING N N 53  
B3C C43 C41  DOUB N N 54  
B3C C41 CL   SING N N 55  
B3C C41 C40  SING N N 56  
B3C C40 C39  DOUB N N 57  
B3C O28 C29  SING N N 58  
B3C C35 C34  DOUB N N 59  
B3C C34 C33  SING N N 60  
B3C C33 C32  DOUB Y N 61  
B3C C10 H10  SING Y N 62  
B3C C10 H10A SING Y N 63  
B3C C12 H12  SING Y N 64  
B3C C12 H12A SING Y N 65  
B3C C21 H21  SING Y N 66  
B3C C24 H24  SING N N 67  
B3C C23 H23  SING Y N 68  
B3C C18 H18  SING N N 69  
B3C C18 H18A SING Y N 70  
B3C C17 H17  SING N N 71  
B3C C17 H17A SING Y N 72  
B3C C16 H16  SING N N 73  
B3C C5  H5   SING Y N 74  
B3C C4  H4   SING N N 75  
B3C C4  H4A  SING N N 76  
B3C C3  H3   SING N N 77  
B3C C3  H3A  SING N N 78  
B3C C31 H31  SING N N 79  
B3C C2  H2   SING N N 80  
B3C C2  H2A  SING N N 81  
B3C C   H    SING N N 82  
B3C C   HA   SING N N 83  
B3C O46 HO46 SING Y N 84  
B3C C45 H45  SING Y N 85  
B3C C52 H52  SING Y N 86  
B3C C53 H53  SING N N 87  
B3C C54 H54  SING Y N 88  
B3C C55 H55  SING N N 89  
B3C N6  HN6  SING N N 90  
B3C C9  H9   SING Y N 91  
B3C C11 H11  SING N N 92  
B3C C37 H37  SING N N 93  
B3C C37 H37A SING N N 94  
B3C C44 H44  SING Y N 95  
B3C C43 H43  SING N N 96  
B3C CL  HL   SING N N 97  
B3C CL  HLA  SING N N 98  
B3C CL  HLB  SING N N 99  
B3C C40 H40  SING N N 100 
B3C C39 H39  SING N N 101 
B3C C22 H22  SING N N 102 
B3C C20 H20  SING N N 103 
B3C N25 HN25 SING Y N 104 
B3C C29 H29  SING N N 105 
B3C C29 H29A SING Y N 106 
B3C C35 H35  SING N N 107 
B3C C34 H34  SING Y N 108 
B3C C33 H33  SING N N 109 
B3C C32 H32  SING N N 110 
B3C N   HN   SING N N 111 
B3C N   HNA  SING N N 112 
# 
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 
B3C SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(C(=O)N3CC(OCc2ccc(cc2)C)CC3C(=O)NC(CCCCN)C(O)c4nc5ccccc5o4)CCc6ccccc6 
B3C InChI            InChI                1.02b 
;InChI=1/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+,40+/m1/s1/f/h46,48H
;
B3C InChIKey         InChI                1.02b TVIIOXGKJUPSLO-VJLONWMEDA 
B3C SMILES_CANONICAL CACTVS               3.341 Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@H](O)c5oc6ccccc6n5)cc1 
B3C SMILES           CACTVS               3.341 Cc1ccc(CO[CH]2C[CH](N(C2)C(=O)[CH](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[CH](CCCCN)[CH](O)c5oc6ccccc6n5)cc1 
B3C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@@H](c5nc6ccccc6o5)O 
B3C SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)COC2CC(N(C2)C(=O)C(CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)NC(CCCCN)C(c5nc6ccccc6o5)O 
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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 
B3C "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate"             
B3C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2R)-1-[(2S,4R)-2-[[(1S,2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-hydroxy-hexan-2-yl]carbamoyl]-4-[(4-methylphenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenyl-butan-2-yl]carbamate" 
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