data_PI5
# 
_chem_comp.id                                    PI5 
_chem_comp.name                                  "N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H53 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        679.846 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PI5 
_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        1B6K 
_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 
PI5 C1   C1   C 0 1 N N N 3.951  3.591   8.449  5.366  -0.768 -3.295 C1   PI5 1   
PI5 C2   C2   C 0 1 N N N 3.359  2.366   9.193  4.207  0.177  -2.907 C2   PI5 2   
PI5 C3   C3   C 0 1 N N N 3.531  4.151   10.659 3.273  -1.429 -4.300 C3   PI5 3   
PI5 O4   O4   O 0 1 N N N 3.545  4.772   11.727 2.495  -1.993 -5.040 O4   PI5 4   
PI5 C5   C5   C 0 1 N N N 3.850  4.804   9.347  4.603  -1.992 -3.849 C5   PI5 5   
PI5 N6   N6   N 0 1 N N N 3.229  2.845   10.595 3.082  -0.210 -3.766 N6   PI5 6   
PI5 C7   C7   C 0 1 N N S 2.904  2.093   11.806 1.901  0.621  -4.007 C7   PI5 7   
PI5 C8   C8   C 0 1 N N N 1.614  1.264   11.573 1.713  0.817  -5.513 C8   PI5 8   
PI5 C9   C9   C 0 1 N N N 1.272  0.458   12.812 0.553  1.783  -5.761 C9   PI5 9   
PI5 C10  C10  C 0 1 N N N 0.456  2.186   11.248 2.995  1.395  -6.115 C10  PI5 10  
PI5 C11  C11  C 0 1 N N N 4.108  1.214   12.123 0.684  -0.056 -3.433 C11  PI5 11  
PI5 O12  O12  O 0 1 N N N 4.251  0.103   11.590 0.732  -1.227 -3.121 O12  PI5 12  
PI5 N13  N13  N 0 1 N N N 4.993  1.739   12.965 -0.458 0.638  -3.267 N13  PI5 13  
PI5 C14  C14  C 0 1 N N S 6.209  1.025   13.362 -1.619 0.000  -2.640 C14  PI5 14  
PI5 C15  C15  C 0 1 N N N 7.437  1.897   13.106 -2.066 -1.190 -3.490 C15  PI5 15  
PI5 C16  C16  C 0 1 Y N N 7.597  2.299   11.670 -2.564 -0.697 -4.824 C16  PI5 16  
PI5 C17  C17  C 0 1 Y N N 7.807  1.343   10.684 -1.720 -0.700 -5.919 C17  PI5 17  
PI5 C18  C18  C 0 1 Y N N 7.514  3.636   11.290 -3.865 -0.248 -4.952 C18  PI5 18  
PI5 C19  C19  C 0 1 Y N N 7.927  1.703   9.354  -2.173 -0.248 -7.143 C19  PI5 19  
PI5 C20  C20  C 0 1 Y N N 7.633  4.009   9.964  -4.322 0.209  -6.173 C20  PI5 20  
PI5 C21  C21  C 0 1 Y N N 7.838  3.036   9.001  -3.477 0.208  -7.274 C21  PI5 21  
PI5 C22  C22  C 0 1 N N R 6.173  0.620   14.824 -1.240 -0.485 -1.240 C22  PI5 22  
PI5 C23  C23  C 0 1 N N N 4.985  -0.289  15.106 -0.793 0.706  -0.390 C23  PI5 23  
PI5 O24  O24  O 0 1 N N N 7.384  -0.073  15.137 -2.372 -1.107 -0.629 O24  PI5 24  
PI5 O25  O25  O 0 1 N N N 7.946  3.390   7.675  -3.925 0.653  -8.477 O25  PI5 25  
PI5 N26  N26  N 0 1 N N N 5.022  -0.658  16.524 -0.429 0.239  0.953  N26  PI5 26  
PI5 C27  C27  C 0 1 N N S 4.809  -2.109  16.808 -0.011 1.425  1.713  C27  PI5 27  
PI5 C28  C28  C 0 1 N N N 3.407  -2.561  16.399 -1.249 2.204  2.162  C28  PI5 28  
PI5 C29  C29  C 0 1 Y N N 3.256  -4.052  16.524 -1.870 1.519  3.352  C29  PI5 29  
PI5 C30  C30  C 0 1 Y N N 3.209  -4.663  17.779 -1.563 1.944  4.631  C30  PI5 30  
PI5 C31  C31  C 0 1 Y N N 3.209  -6.039  17.903 -2.132 1.317  5.723  C31  PI5 31  
PI5 C32  C32  C 0 1 Y N N 3.285  -4.864  15.395 -2.745 0.465  3.162  C32  PI5 32  
PI5 C33  C33  C 0 1 Y N N 3.287  -6.238  15.509 -3.317 -0.163 4.250  C33  PI5 33  
PI5 C34  C34  C 0 1 Y N N 3.255  -6.820  16.762 -3.011 0.261  5.535  C34  PI5 34  
PI5 O35  O35  O 0 1 N N N 3.299  -8.190  16.851 -3.572 -0.356 6.608  O35  PI5 35  
PI5 C36  C36  C 0 1 N N N 3.818  -8.846  17.992 -2.518 -1.040 7.288  C36  PI5 36  
PI5 C37  C37  C 0 1 N N N 5.834  -3.104  16.261 0.778  0.994  2.922  C37  PI5 37  
PI5 O38  O38  O 0 1 N N N 6.091  -3.164  15.056 1.123  1.806  3.755  O38  PI5 38  
PI5 N39  N39  N 0 1 N N N 6.399  -3.897  17.167 1.098  -0.323 3.062  N39  PI5 39  
PI5 C40  C40  C 0 1 N N S 7.389  -4.931  16.830 1.891  -0.672 4.260  C40  PI5 40  
PI5 C41  C41  C 0 1 N N N 7.069  -6.010  17.867 0.957  -0.915 5.416  C41  PI5 41  
PI5 O42  O42  O 0 1 N N N 7.213  -5.779  19.076 0.672  -0.015 6.177  O42  PI5 42  
PI5 C43  C43  C 0 1 N N S 8.856  -4.457  17.051 2.838  0.479  4.600  C43  PI5 43  
PI5 C44  C44  C 0 1 N N N 9.216  -3.331  16.084 3.661  0.846  3.364  C44  PI5 44  
PI5 C45  C45  C 0 1 N N N 9.825  -5.617  16.852 3.778  0.050  5.729  C45  PI5 45  
PI5 C46  C46  C 0 1 N N N 9.552  -3.793  14.695 4.608  1.998  3.705  C46  PI5 46  
PI5 N47  N47  N 0 1 N N N 6.590  -7.161  17.402 0.433  -2.163 5.593  N47  PI5 47  
PI5 C48  C48  C 0 1 N N N 6.267  -8.247  18.315 -0.444 -2.334 6.770  C48  PI5 48  
PI5 C49  C49  C 0 1 N N N 5.268  -9.271  17.781 -1.892 -2.073 6.349  C49  PI5 49  
PI5 H11  1H1  H 0 1 N N N 4.992  3.410   8.093  5.995  -0.319 -4.063 H11  PI5 50  
PI5 H12  2H1  H 0 1 N N N 3.473  3.756   7.454  5.957  -1.040 -2.420 H12  PI5 51  
PI5 H21  1H2  H 0 1 N N N 2.416  1.967   8.750  4.487  1.213  -3.096 H21  PI5 52  
PI5 H22A 2H2  H 0 0 N N N 3.947  1.425   9.077  3.945  0.041  -1.858 H22A PI5 53  
PI5 H51  1H5  H 0 1 N N N 4.738  5.478   9.347  5.141  -2.428 -4.692 H51  PI5 54  
PI5 H52  2H5  H 0 1 N N N 3.134  5.591   9.014  4.453  -2.735 -3.066 H52  PI5 55  
PI5 H7   H7   H 0 1 N N N 2.700  2.764   12.672 2.036  1.591  -3.528 H7   PI5 56  
PI5 H8   H8   H 0 1 N N N 1.793  0.569   10.719 1.493  -0.142 -5.979 H8   PI5 57  
PI5 H91  1H9  H 0 1 N N N 0.344  -0.138  12.644 0.460  1.972  -6.830 H91  PI5 58  
PI5 H92  2H9  H 0 1 N N N 2.124  -0.182  13.138 -0.371 1.343  -5.388 H92  PI5 59  
PI5 H93  3H9  H 0 1 N N N 1.193  1.102   13.718 0.744  2.722  -5.241 H93  PI5 60  
PI5 H101 1H10 H 0 0 N N N -0.471 1.590   11.080 3.173  2.389  -5.705 H101 PI5 61  
PI5 H102 2H10 H 0 0 N N N 0.313  2.969   12.028 3.836  0.746  -5.872 H102 PI5 62  
PI5 H103 3H10 H 0 0 N N N 0.684  2.855   10.385 2.889  1.463  -7.198 H103 PI5 63  
PI5 H13  H13  H 0 1 N N N 4.744  2.670   13.299 -0.512 1.561  -3.561 H13  PI5 64  
PI5 H14  H14  H 0 1 N N N 6.267  0.097   12.746 -2.434 0.721  -2.567 H14  PI5 65  
PI5 H151 1H15 H 0 0 N N N 7.429  2.794   13.768 -1.223 -1.864 -3.643 H151 PI5 66  
PI5 H152 2H15 H 0 0 N N N 8.360  1.397   13.481 -2.868 -1.721 -2.977 H152 PI5 67  
PI5 H17  H17  H 0 1 N N N 7.879  0.278   10.962 -0.705 -1.055 -5.818 H17  PI5 68  
PI5 H18  H18  H 0 1 N N N 7.350  4.414   12.054 -4.522 -0.247 -4.096 H18  PI5 69  
PI5 H19  H19  H 0 1 N N N 8.092  0.933   8.581  -1.513 -0.249 -7.998 H19  PI5 70  
PI5 H20  H20  H 0 1 N N N 7.565  5.071   9.677  -5.337 0.565  -6.272 H20  PI5 71  
PI5 H22  H22  H 0 1 N N N 6.071  1.535   15.452 -0.425 -1.205 -1.313 H22  PI5 72  
PI5 H231 1H23 H 0 0 N N N 4.012  0.166   14.804 -1.607 1.426  -0.317 H231 PI5 73  
PI5 H232 2H23 H 0 0 N N N 4.950  -1.175  14.430 0.070  1.180  -0.856 H232 PI5 74  
PI5 H24  H24  H 0 1 N N N 7.361  -0.326  16.052 -3.068 -0.437 -0.583 H24  PI5 75  
PI5 H25  H25  H 0 1 N N N 7.884  4.306   7.432  -4.296 -0.112 -8.937 H25  PI5 76  
PI5 H26  H26  H 0 1 N N N 4.354  -0.095  17.050 0.389  -0.340 0.847  H26  PI5 77  
PI5 H27  H27  H 0 1 N N N 4.950  -2.143  17.913 0.608  2.061  1.081  H27  PI5 78  
PI5 H281 1H28 H 0 0 N N N 2.618  -2.020  16.973 -0.959 3.219  2.437  H281 PI5 79  
PI5 H282 2H28 H 0 0 N N N 3.145  -2.207  15.374 -1.971 2.242  1.346  H282 PI5 80  
PI5 H30  H30  H 0 1 N N N 3.171  -4.045  18.692 -0.878 2.766  4.777  H30  PI5 81  
PI5 H31  H31  H 0 1 N N N 3.172  -6.508  18.900 -1.892 1.649  6.722  H31  PI5 82  
PI5 H32  H32  H 0 1 N N N 3.306  -4.409  14.390 -2.982 0.135  2.161  H32  PI5 83  
PI5 H33  H33  H 0 1 N N N 3.314  -6.867  14.603 -4.000 -0.986 4.101  H33  PI5 84  
PI5 H361 1H36 H 0 0 N N N 3.705  -8.221  18.908 -1.758 -0.322 7.596  H361 PI5 85  
PI5 H362 2H36 H 0 0 N N N 3.179  -9.709  18.292 -2.919 -1.544 8.167  H362 PI5 86  
PI5 H39  H39  H 0 1 N N N 6.074  -3.712  18.116 0.822  -0.991 2.416  H39  PI5 87  
PI5 H40  H40  H 0 1 N N N 7.328  -5.239  15.760 2.471  -1.575 4.063  H40  PI5 88  
PI5 H43  H43  H 0 1 N N N 8.937  -4.078  18.096 2.258  1.344  4.920  H43  PI5 89  
PI5 H441 1H44 H 0 0 N N N 8.403  -2.568  16.054 2.992  1.151  2.560  H441 PI5 90  
PI5 H442 2H44 H 0 0 N N N 10.044 -2.710  16.499 4.242  -0.019 3.044  H442 PI5 91  
PI5 H451 1H45 H 0 0 N N N 10.875 -5.277  17.010 4.320  -0.845 5.430  H451 PI5 92  
PI5 H452 2H45 H 0 0 N N N 9.568  -6.488  17.498 4.487  0.852  5.936  H452 PI5 93  
PI5 H453 3H45 H 0 0 N N N 9.691  -6.103  15.857 3.196  -0.159 6.627  H453 PI5 94  
PI5 H461 1H46 H 0 0 N N N 9.814  -2.971  13.989 5.194  2.259  2.823  H461 PI5 95  
PI5 H462 2H46 H 0 0 N N N 10.364 -4.556  14.724 4.027  2.863  4.024  H462 PI5 96  
PI5 H463 3H46 H 0 0 N N N 8.723  -4.413  14.279 5.277  1.693  4.509  H463 PI5 97  
PI5 H47  H47  H 0 1 N N N 6.475  -7.208  16.389 0.626  -2.893 4.985  H47  PI5 98  
PI5 H481 1H48 H 0 0 N N N 7.200  -8.758  18.647 -0.157 -1.625 7.546  H481 PI5 99  
PI5 H482 2H48 H 0 0 N N N 5.911  -7.836  19.288 -0.352 -3.351 7.150  H482 PI5 100 
PI5 H491 1H49 H 0 0 N N N 5.456  -10.279 18.218 -2.458 -3.003 6.401  H491 PI5 101 
PI5 H492 2H49 H 0 0 N N N 5.465  -9.499  16.707 -1.910 -1.694 5.327  H492 PI5 102 
# 
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 
PI5 C1  C2   SING N N 1   
PI5 C1  C5   SING N N 2   
PI5 C1  H11  SING N N 3   
PI5 C1  H12  SING N N 4   
PI5 C2  N6   SING N N 5   
PI5 C2  H21  SING N N 6   
PI5 C2  H22A SING N N 7   
PI5 C3  O4   DOUB N N 8   
PI5 C3  C5   SING N N 9   
PI5 C3  N6   SING N N 10  
PI5 C5  H51  SING N N 11  
PI5 C5  H52  SING N N 12  
PI5 N6  C7   SING N N 13  
PI5 C7  C8   SING N N 14  
PI5 C7  C11  SING N N 15  
PI5 C7  H7   SING N N 16  
PI5 C8  C9   SING N N 17  
PI5 C8  C10  SING N N 18  
PI5 C8  H8   SING N N 19  
PI5 C9  H91  SING N N 20  
PI5 C9  H92  SING N N 21  
PI5 C9  H93  SING N N 22  
PI5 C10 H101 SING N N 23  
PI5 C10 H102 SING N N 24  
PI5 C10 H103 SING N N 25  
PI5 C11 O12  DOUB N N 26  
PI5 C11 N13  SING N N 27  
PI5 N13 C14  SING N N 28  
PI5 N13 H13  SING N N 29  
PI5 C14 C15  SING N N 30  
PI5 C14 C22  SING N N 31  
PI5 C14 H14  SING N N 32  
PI5 C15 C16  SING N N 33  
PI5 C15 H151 SING N N 34  
PI5 C15 H152 SING N N 35  
PI5 C16 C17  DOUB Y N 36  
PI5 C16 C18  SING Y N 37  
PI5 C17 C19  SING Y N 38  
PI5 C17 H17  SING N N 39  
PI5 C18 C20  DOUB Y N 40  
PI5 C18 H18  SING N N 41  
PI5 C19 C21  DOUB Y N 42  
PI5 C19 H19  SING N N 43  
PI5 C20 C21  SING Y N 44  
PI5 C20 H20  SING N N 45  
PI5 C21 O25  SING N N 46  
PI5 C22 C23  SING N N 47  
PI5 C22 O24  SING N N 48  
PI5 C22 H22  SING N N 49  
PI5 C23 N26  SING N N 50  
PI5 C23 H231 SING N N 51  
PI5 C23 H232 SING N N 52  
PI5 O24 H24  SING N N 53  
PI5 O25 H25  SING N N 54  
PI5 N26 C27  SING N N 55  
PI5 N26 H26  SING N N 56  
PI5 C27 C28  SING N N 57  
PI5 C27 C37  SING N N 58  
PI5 C27 H27  SING N N 59  
PI5 C28 C29  SING N N 60  
PI5 C28 H281 SING N N 61  
PI5 C28 H282 SING N N 62  
PI5 C29 C30  SING Y N 63  
PI5 C29 C32  DOUB Y N 64  
PI5 C30 C31  DOUB Y N 65  
PI5 C30 H30  SING N N 66  
PI5 C31 C34  SING Y N 67  
PI5 C31 H31  SING N N 68  
PI5 C32 C33  SING Y N 69  
PI5 C32 H32  SING N N 70  
PI5 C33 C34  DOUB Y N 71  
PI5 C33 H33  SING N N 72  
PI5 C34 O35  SING N N 73  
PI5 O35 C36  SING N N 74  
PI5 C36 C49  SING N N 75  
PI5 C36 H361 SING N N 76  
PI5 C36 H362 SING N N 77  
PI5 C37 O38  DOUB N N 78  
PI5 C37 N39  SING N N 79  
PI5 N39 C40  SING N N 80  
PI5 N39 H39  SING N N 81  
PI5 C40 C41  SING N N 82  
PI5 C40 C43  SING N N 83  
PI5 C40 H40  SING N N 84  
PI5 C41 O42  DOUB N N 85  
PI5 C41 N47  SING N N 86  
PI5 C43 C44  SING N N 87  
PI5 C43 C45  SING N N 88  
PI5 C43 H43  SING N N 89  
PI5 C44 C46  SING N N 90  
PI5 C44 H441 SING N N 91  
PI5 C44 H442 SING N N 92  
PI5 C45 H451 SING N N 93  
PI5 C45 H452 SING N N 94  
PI5 C45 H453 SING N N 95  
PI5 C46 H461 SING N N 96  
PI5 C46 H462 SING N N 97  
PI5 C46 H463 SING N N 98  
PI5 N47 C48  SING N N 99  
PI5 N47 H47  SING N N 100 
PI5 C48 C49  SING N N 101 
PI5 C48 H481 SING N N 102 
PI5 C48 H482 SING N N 103 
PI5 C49 H491 SING N N 104 
PI5 C49 H492 SING N N 105 
# 
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 
PI5 SMILES           ACDLabs              10.04 O=C1N(CCC1)C(C(=O)NC(Cc2ccc(O)cc2)C(O)CNC4C(=O)NC(C(=O)NCCCOc3ccc(cc3)C4)C(C)CC)C(C)C 
PI5 InChI            InChI                1.02b 
;InChI=1/C37H53N5O7/c1-5-24(4)33-36(47)38-17-7-19-49-28-15-11-26(12-16-28)21-30(35(46)41-33)39-22-31(44)29(20-25-9-13-27(43)14-10-25)40-37(48)34(23(2)3)42-18-6-8-32(42)45/h9-16,23-24,29-31,33-34,39,43-44H,5-8,17-22H2,1-4H3,(H,38,47)(H,40,48)(H,41,46)/t24-,29-,30-,31+,33-,34-/m0/s1/f/h38,40-41H
;
PI5 InChIKey         InChI                1.02b WGWWDGLTNADWNS-CRMLVPEODA 
PI5 SMILES_CANONICAL CACTVS               3.341 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C(C)C)N4CCCC4=O 
PI5 SMILES           CACTVS               3.341 CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCNC1=O)cc2)NC[CH](O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](C(C)C)N4CCCC4=O 
PI5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@H]1C(=O)NCCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC[C@H]([C@H](Cc3ccc(cc3)O)NC(=O)[C@H](C(C)C)N4CCCC4=O)O 
PI5 SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)C1C(=O)NCCCOc2ccc(cc2)CC(C(=O)N1)NCC(C(Cc3ccc(cc3)O)NC(=O)C(C(C)C)N4CCCC4=O)O 
# 
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 
PI5 "SYSTEMATIC NAME" ACDLabs              10.04 
(2S)-N-[(1S,2R)-2-hydroxy-1-(4-hydroxybenzyl)-3-{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide 
PI5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2S)-N-[(2S,3R)-4-[[(3S,6S)-6-[(2S)-butan-2-yl]-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide   
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