data_PI1
# 
_chem_comp.id                                    PI1 
_chem_comp.name                                  
"1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-2-HYDROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1-(1-CARBAMOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-BUTYL]-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H53 N7 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 1" 
_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                        687.827 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PI1 
_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        1B6J 
_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 
PI1 C1   C1   C 0 1 N N N 6.098  4.680   9.603  3.132  0.969  6.625   C1   PI1 1   
PI1 C2   C2   C 0 1 N N N 4.157  3.430   10.590 2.775  0.231  4.285   C2   PI1 2   
PI1 O3   O3   O 0 1 N N N 3.796  4.313   11.374 2.796  1.319  3.749   O3   PI1 3   
PI1 C4   C4   C 0 1 N N N 4.897  3.781   9.314  3.569  -0.018 5.541   C4   PI1 4   
PI1 N5   N5   N 0 1 N N N 3.935  2.139   10.818 2.033  -0.785 3.760   N5   PI1 5   
PI1 C6   C6   C 0 1 N N S 3.265  1.668   12.045 1.279  -0.466 2.528   C6   PI1 6   
PI1 C7   C7   C 0 1 N N N 4.041  0.462   12.556 -0.147 -0.920 2.702   C7   PI1 7   
PI1 O8   O8   O 0 1 N N N 3.957  -0.628  11.992 -0.457 -2.061 2.431   O8   PI1 8   
PI1 C9   C9   C 0 1 N N N 1.804  1.325   11.771 1.910  -1.192 1.338   C9   PI1 9   
PI1 C10  C10  C 0 1 N N N 1.045  2.507   11.210 3.340  -0.745 1.179   C10  PI1 10  
PI1 O11  O11  O 0 1 N N N 0.660  3.416   11.945 3.809  0.071  1.942   O11  PI1 11  
PI1 N12  N12  N 0 1 N N N 0.894  2.541   9.893  4.099  -1.255 0.188   N12  PI1 12  
PI1 N13  N13  N 0 1 N N N 4.849  0.691   13.592 -1.079 -0.060 3.158   N13  PI1 13  
PI1 C14  C14  C 0 1 N N S 5.686  -0.361  14.198 -2.467 -0.494 3.330   C14  PI1 14  
PI1 C15  C15  C 0 1 N N N 7.113  0.192   14.326 -3.020 0.086  4.635   C15  PI1 15  
PI1 C16  C16  C 0 1 Y N N 7.494  0.896   13.055 -1.877 0.342  5.584   C16  PI1 16  
PI1 C17  C17  C 0 1 Y N N 7.499  2.291   12.985 -1.229 -0.721 6.185   C17  PI1 17  
PI1 C18  C18  C 0 1 Y N N 7.607  2.955   11.755 -0.177 -0.491 7.050   C18  PI1 18  
PI1 C19  C19  C 0 1 Y N N 7.630  0.179   11.864 -1.477 1.638  5.851   C19  PI1 19  
PI1 C20  C20  C 0 1 Y N N 7.734  0.831   10.638 -0.425 1.874  6.715   C20  PI1 20  
PI1 C21  C21  C 0 1 Y N N 7.708  2.220   10.575 0.229  0.808  7.315   C21  PI1 21  
PI1 O22  O22  O 0 1 N N N 7.686  2.786   9.298  1.267  1.036  8.162   O22  PI1 22  
PI1 C23  C23  C 0 1 N N N 7.446  4.162   9.012  2.353  0.224  7.711   C23  PI1 23  
PI1 C24  C24  C 0 1 N N S 5.154  -0.686  15.597 -3.308 0.003  2.153   C24  PI1 24  
PI1 O25  O25  O 0 1 N N N 5.248  0.469   16.445 -3.257 1.430  2.100   O25  PI1 25  
PI1 C26  C26  C 0 1 N N N 3.699  -1.090  15.487 -2.754 -0.575 0.849   C26  PI1 26  
PI1 N27  N27  N 0 1 N N N 3.516  -2.544  15.448 -3.561 -0.097 -0.280  N27  PI1 27  
PI1 C28  C28  C 0 1 N N S 4.208  -3.399  16.412 -3.042 -0.773 -1.497  C28  PI1 28  
PI1 C29  C29  C 0 1 N N N 5.501  -4.060  15.938 -1.933 0.038  -2.116  C29  PI1 29  
PI1 O30  O30  O 0 1 N N N 5.813  -4.112  14.746 -1.571 1.070  -1.592  O30  PI1 30  
PI1 C31  C31  C 0 1 N N N 3.160  -4.458  16.716 -4.253 -0.847 -2.451  C31  PI1 31  
PI1 C32  C32  C 0 1 N N N 2.542  -4.666  15.372 -5.491 -0.776 -1.534  C32  PI1 32  
PI1 C33  C33  C 0 1 N N N 2.367  -3.247  14.851 -4.924 -0.665 -0.102  C33  PI1 33  
PI1 N34  N34  N 0 1 N N N 6.267  -4.523  16.915 -1.344 -0.382 -3.253  N34  PI1 34  
PI1 C35  C35  C 0 1 N N S 7.505  -5.263  16.677 -0.267 0.406  -3.855  C35  PI1 35  
PI1 C36  C36  C 0 1 N N N 7.357  -6.401  17.669 -0.277 0.212  -5.350  C36  PI1 36  
PI1 O37  O37  O 0 1 N N N 7.365  -6.176  18.880 -1.103 -0.513 -5.862  O37  PI1 37  
PI1 C38  C38  C 0 1 N N S 8.783  -4.456  17.016 1.078  -0.053 -3.290  C38  PI1 38  
PI1 C39  C39  C 0 1 N N N 8.955  -3.282  16.050 1.288  -1.533 -3.614  C39  PI1 39  
PI1 C40  C40  C 0 1 N N N 10.008 -5.364  16.934 1.088  0.143  -1.773  C40  PI1 40  
PI1 C41  C41  C 0 1 N N N 9.160  -3.698  14.632 2.634  -1.993 -3.049  C41  PI1 41  
PI1 N42  N42  N 0 1 N N N 7.085  -7.593  17.152 0.631  0.845  -6.118  N42  PI1 42  
PI1 C43  C43  C 0 1 N N S 6.920  -8.779  18.002 0.621  0.656  -7.570  C43  PI1 43  
PI1 C44  C44  C 0 1 N N N 8.043  -9.786  17.743 1.503  -0.511 -7.931  C44  PI1 44  
PI1 O45  O45  O 0 1 N N N 8.394  -10.063 16.590 1.252  -1.180 -8.911  O45  PI1 45  
PI1 C46  C46  C 0 1 N N N 5.528  -9.450  17.797 1.147  1.921  -8.253  C46  PI1 46  
PI1 C47  C47  C 0 1 N N N 4.417  -8.430  18.007 1.136  1.724  -9.770  C47  PI1 47  
PI1 C48  C48  C 0 1 N N N 5.418  -10.087 16.413 0.252  3.107  -7.886  C48  PI1 48  
PI1 N49  N49  N 0 1 N N N 8.630  -10.317 18.816 2.570  -0.812 -7.165  N49  PI1 49  
PI1 H11  1H1  H 0 1 N N N 5.896  5.721   9.258  2.495  1.736  6.183   H11  PI1 50  
PI1 H12  2H1  H 0 1 N N N 6.196  4.857   10.699 4.012  1.438  7.066   H12  PI1 51  
PI1 H41  1H4  H 0 1 N N N 4.216  4.236   8.557  4.630  0.116  5.333   H41  PI1 52  
PI1 H42A 2H4  H 0 0 N N N 5.194  2.867   8.748  3.392  -1.037 5.886   H42A PI1 53  
PI1 HN5  HN5  H 0 1 N N N 4.269  1.527   10.073 2.002  -1.664 4.169   HN5  PI1 54  
PI1 H6   H6   H 0 1 N N N 3.257  2.469   12.820 1.301  0.609  2.354   H6   PI1 55  
PI1 H91  1H9  H 0 1 N N N 1.713  0.433   11.108 1.882  -2.267 1.512   H91  PI1 56  
PI1 H92  2H9  H 0 1 N N N 1.305  0.917   12.681 1.352  -0.956 0.432   H92  PI1 57  
PI1 H121 1H12 H 0 0 N N N 1.213  1.787   9.283  5.020  -0.968 0.086   H121 PI1 58  
PI1 H122 2H12 H 0 0 N N N 0.382  3.338   9.514  3.724  -1.909 -0.421  H122 PI1 59  
PI1 H13  H13  H 0 1 N N N 4.827  1.657   13.916 -0.830 0.851  3.374   H13  PI1 60  
PI1 H14  H14  H 0 1 N N N 5.670  -1.282  13.571 -2.506 -1.583 3.371   H14  PI1 61  
PI1 H151 1H15 H 0 0 N N N 7.232  0.845   15.221 -3.538 1.022  4.427   H151 PI1 62  
PI1 H152 2H15 H 0 0 N N N 7.847  -0.598  14.606 -3.714 -0.623 5.085   H152 PI1 63  
PI1 H17  H17  H 0 1 N N N 7.416  2.877   13.915 -1.546 -1.732 5.977   H17  PI1 64  
PI1 H18  H18  H 0 1 N N N 7.612  4.057   11.715 0.327  -1.322 7.519   H18  PI1 65  
PI1 H19  H19  H 0 1 N N N 7.655  -0.923  11.892 -1.988 2.467  5.383   H19  PI1 66  
PI1 H20  H20  H 0 1 N N N 7.837  0.243   9.710  -0.114 2.886  6.924   H20  PI1 67  
PI1 H231 1H23 H 0 0 N N N 7.501  4.356   7.915  3.016  0.006  8.548   H231 PI1 68  
PI1 H232 2H23 H 0 0 N N N 8.299  4.794   9.352  1.964  -0.708 7.303   H232 PI1 69  
PI1 H24  H24  H 0 1 N N N 5.759  -1.514  16.033 -4.342 -0.318 2.282   H24  PI1 70  
PI1 H25  H25  H 0 1 N N N 4.918  0.267   17.312 -2.328 1.672  1.985   H25  PI1 71  
PI1 H261 1H26 H 0 0 N N N 3.094  -0.632  16.304 -2.793 -1.664 0.889   H261 PI1 72  
PI1 H262 2H26 H 0 0 N N N 3.214  -0.602  14.609 -1.720 -0.254 0.720   H262 PI1 73  
PI1 H28  H28  H 0 1 N N N 4.562  -2.788  17.275 -2.688 -1.775 -1.254  H28  PI1 74  
PI1 H311 1H31 H 0 0 N N N 3.546  -5.380  17.208 -4.244 -0.003 -3.141  H311 PI1 75  
PI1 H312 2H31 H 0 0 N N N 2.445  -4.198  17.531 -4.244 -1.787 -3.003  H312 PI1 76  
PI1 H321 1H32 H 0 0 N N N 3.115  -5.342  14.696 -6.089 0.102  -1.773  H321 PI1 77  
PI1 H322 2H32 H 0 0 N N N 1.609  -5.277  15.378 -6.090 -1.681 -1.635  H322 PI1 78  
PI1 H331 1H33 H 0 0 N N N 1.373  -2.788  15.065 -5.539 0.003  0.499   H331 PI1 79  
PI1 H332 2H33 H 0 0 N N N 2.289  -3.161  13.742 -4.866 -1.650 0.360   H332 PI1 80  
PI1 H34  H34  H 0 1 N N N 5.905  -4.311  17.845 -1.634 -1.207 -3.673  H34  PI1 81  
PI1 H35  H35  H 0 1 N N N 7.628  -5.549  15.606 -0.416 1.461  -3.625  H35  PI1 82  
PI1 H38  H38  H 0 1 N N N 8.680  -4.056  18.052 1.880  0.534  -3.738  H38  PI1 83  
PI1 H391 1H39 H 0 0 N N N 8.096  -2.575  16.132 1.281  -1.674 -4.695  H391 PI1 84  
PI1 H392 2H39 H 0 0 N N N 9.780  -2.612  16.387 0.486  -2.120 -3.166  H392 PI1 85  
PI1 H401 1H40 H 0 0 N N N 10.927 -4.783  17.178 0.287  -0.443 -1.325  H401 PI1 86  
PI1 H402 2H40 H 0 0 N N N 9.901  -6.269  17.576 2.047  -0.183 -1.371  H402 PI1 87  
PI1 H403 3H40 H 0 0 N N N 10.085 -5.874  15.945 0.939  1.198  -1.543  H403 PI1 88  
PI1 H411 1H41 H 0 0 N N N 9.285  -2.842  13.928 2.783  -3.048 -3.279  H411 PI1 89  
PI1 H412 2H41 H 0 0 N N N 10.018 -4.404  14.549 3.435  -1.406 -3.497  H412 PI1 90  
PI1 H413 3H41 H 0 0 N N N 8.334  -4.367  14.294 2.641  -1.852 -1.968  H413 PI1 91  
PI1 H42  H42  H 0 1 N N N 7.005  -7.597  16.135 1.292  1.426  -5.708  H42  PI1 92  
PI1 H43  H43  H 0 1 N N N 6.976  -8.440  19.062 -0.396 0.460  -7.904  H43  PI1 93  
PI1 H46  H46  H 0 1 N N N 5.419  -10.261 18.553 2.165  2.118  -7.919  H46  PI1 94  
PI1 H471 1H47 H 0 0 N N N 3.421  -8.910  17.860 1.510  2.625  -10.256 H471 PI1 95  
PI1 H472 2H47 H 0 0 N N N 4.495  -7.927  18.999 1.774  0.880  -10.031 H472 PI1 96  
PI1 H473 3H47 H 0 0 N N N 4.546  -7.532  17.357 0.118  1.528  -10.104 H473 PI1 97  
PI1 H481 1H48 H 0 0 N N N 4.422  -10.567 16.266 -0.766 2.910  -8.220  H481 PI1 98  
PI1 H482 2H48 H 0 0 N N N 5.641  -9.351  15.605 0.259  3.247  -6.805  H482 PI1 99  
PI1 H483 3H48 H 0 0 N N N 6.250  -10.805 16.225 0.626  4.008  -8.372  H483 PI1 100 
PI1 H491 1H49 H 0 0 N N N 8.340  -10.088 19.767 3.137  -1.564 -7.397  H491 PI1 101 
PI1 H492 2H49 H 0 0 N N N 9.378  -10.988 18.643 2.770  -0.277 -6.381  H492 PI1 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 
PI1 C1  C4   SING N N 1   
PI1 C1  C23  SING N N 2   
PI1 C1  H11  SING N N 3   
PI1 C1  H12  SING N N 4   
PI1 C2  O3   DOUB N N 5   
PI1 C2  C4   SING N N 6   
PI1 C2  N5   SING N N 7   
PI1 C4  H41  SING N N 8   
PI1 C4  H42A SING N N 9   
PI1 N5  C6   SING N N 10  
PI1 N5  HN5  SING N N 11  
PI1 C6  C7   SING N N 12  
PI1 C6  C9   SING N N 13  
PI1 C6  H6   SING N N 14  
PI1 C7  O8   DOUB N N 15  
PI1 C7  N13  SING N N 16  
PI1 C9  C10  SING N N 17  
PI1 C9  H91  SING N N 18  
PI1 C9  H92  SING N N 19  
PI1 C10 O11  DOUB N N 20  
PI1 C10 N12  SING N N 21  
PI1 N12 H121 SING N N 22  
PI1 N12 H122 SING N N 23  
PI1 N13 C14  SING N N 24  
PI1 N13 H13  SING N N 25  
PI1 C14 C15  SING N N 26  
PI1 C14 C24  SING N N 27  
PI1 C14 H14  SING N N 28  
PI1 C15 C16  SING N N 29  
PI1 C15 H151 SING N N 30  
PI1 C15 H152 SING N N 31  
PI1 C16 C17  SING Y N 32  
PI1 C16 C19  DOUB Y N 33  
PI1 C17 C18  DOUB Y N 34  
PI1 C17 H17  SING N N 35  
PI1 C18 C21  SING Y N 36  
PI1 C18 H18  SING N N 37  
PI1 C19 C20  SING Y N 38  
PI1 C19 H19  SING N N 39  
PI1 C20 C21  DOUB Y N 40  
PI1 C20 H20  SING N N 41  
PI1 C21 O22  SING N N 42  
PI1 O22 C23  SING N N 43  
PI1 C23 H231 SING N N 44  
PI1 C23 H232 SING N N 45  
PI1 C24 O25  SING N N 46  
PI1 C24 C26  SING N N 47  
PI1 C24 H24  SING N N 48  
PI1 O25 H25  SING N N 49  
PI1 C26 N27  SING N N 50  
PI1 C26 H261 SING N N 51  
PI1 C26 H262 SING N N 52  
PI1 N27 C28  SING N N 53  
PI1 N27 C33  SING N N 54  
PI1 C28 C29  SING N N 55  
PI1 C28 C31  SING N N 56  
PI1 C28 H28  SING N N 57  
PI1 C29 O30  DOUB N N 58  
PI1 C29 N34  SING N N 59  
PI1 C31 C32  SING N N 60  
PI1 C31 H311 SING N N 61  
PI1 C31 H312 SING N N 62  
PI1 C32 C33  SING N N 63  
PI1 C32 H321 SING N N 64  
PI1 C32 H322 SING N N 65  
PI1 C33 H331 SING N N 66  
PI1 C33 H332 SING N N 67  
PI1 N34 C35  SING N N 68  
PI1 N34 H34  SING N N 69  
PI1 C35 C36  SING N N 70  
PI1 C35 C38  SING N N 71  
PI1 C35 H35  SING N N 72  
PI1 C36 O37  DOUB N N 73  
PI1 C36 N42  SING N N 74  
PI1 C38 C39  SING N N 75  
PI1 C38 C40  SING N N 76  
PI1 C38 H38  SING N N 77  
PI1 C39 C41  SING N N 78  
PI1 C39 H391 SING N N 79  
PI1 C39 H392 SING N N 80  
PI1 C40 H401 SING N N 81  
PI1 C40 H402 SING N N 82  
PI1 C40 H403 SING N N 83  
PI1 C41 H411 SING N N 84  
PI1 C41 H412 SING N N 85  
PI1 C41 H413 SING N N 86  
PI1 N42 C43  SING N N 87  
PI1 N42 H42  SING N N 88  
PI1 C43 C44  SING N N 89  
PI1 C43 C46  SING N N 90  
PI1 C43 H43  SING N N 91  
PI1 C44 O45  DOUB N N 92  
PI1 C44 N49  SING N N 93  
PI1 C46 C47  SING N N 94  
PI1 C46 C48  SING N N 95  
PI1 C46 H46  SING N N 96  
PI1 C47 H471 SING N N 97  
PI1 C47 H472 SING N N 98  
PI1 C47 H473 SING N N 99  
PI1 C48 H481 SING N N 100 
PI1 C48 H482 SING N N 101 
PI1 C48 H483 SING N N 102 
PI1 N49 H491 SING N N 103 
PI1 N49 H492 SING N N 104 
# 
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 
PI1 SMILES           ACDLabs              10.04 O=C(N)C(NC(=O)C(NC(=O)C1N(CCC1)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)CC(=O)N)C(C)CC)C(C)C 
PI1 InChI            InChI                1.02b 
;InChI=1/C34H53N7O8/c1-5-20(4)30(34(48)39-29(19(2)3)31(36)45)40-33(47)25-8-6-14-41(25)18-26(42)23-16-21-10-12-22(13-11-21)49-15-7-9-28(44)37-24(17-27(35)43)32(46)38-23/h10-13,19-20,23-26,29-30,42H,5-9,14-18H2,1-4H3,(H2,35,43)(H2,36,45)(H,37,44)(H,38,46)(H,39,48)(H,40,47)/t20-,23-,24-,25-,26-,29-,30-/m0/s1/f/h37-40H,35-36H2
;
PI1 InChIKey         InChI                1.02b NTXPPIBCRQQDJL-MFVFOUAZDE 
PI1 SMILES_CANONICAL CACTVS               3.341 CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]2Cc3ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N2)cc3)C(=O)N[C@@H](C(C)C)C(N)=O 
PI1 SMILES           CACTVS               3.341 CC[CH](C)[CH](NC(=O)[CH]1CCCN1C[CH](O)[CH]2Cc3ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N2)cc3)C(=O)N[CH](C(C)C)C(N)=O 
PI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCC[N@]1C[C@@H]([C@@H]2Cc3ccc(cc3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O 
PI1 SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)C(C(=O)NC(C(C)C)C(=O)N)NC(=O)C1CCCN1CC(C2Cc3ccc(cc3)OCCCC(=O)NC(C(=O)N2)CC(=O)N)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 
PI1 "SYSTEMATIC NAME" ACDLabs              10.04 1-{(2S)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide 
PI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(1S,2S)-N-[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]-1-[(2S)-2-[(3S,6S)-6-(2-amino-2-oxo-ethyl)-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]-2-hydroxy-ethyl]pyrrolidine-2-carboxamide
;
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