data_PI8
# 
_chem_comp.id                                    PI8 
_chem_comp.name                                  "N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H54 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-07 
_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                        698.891 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PI8 
_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        1D4K 
_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 
PI8 N1   N1   N 0 1 N N N 4.601  2.026   12.062 -0.286 -0.034 -5.850  N1   PI8 1   
PI8 C2   C2   C 0 1 N N S 3.532  1.946   11.050 0.177  0.452  -7.152  C2   PI8 2   
PI8 C1   C1   C 0 1 N N R 3.453  3.326   10.442 -0.237 -0.527 -8.269  C1   PI8 3   
PI8 O1   O1   O 0 1 N N N 3.769  4.311   11.431 -0.375 -1.854 -7.756  O1   PI8 4   
PI8 C9   C9   C 0 1 N N N 2.044  3.496   10.013 0.952  -0.435 -9.248  C9   PI8 5   
PI8 C3   C3   C 0 1 Y N N 2.140  1.692   11.535 1.689  0.486  -7.191  C3   PI8 6   
PI8 C8   C8   C 0 1 Y N N 1.275  2.587   10.931 2.135  -0.026 -8.397  C8   PI8 7   
PI8 C4   C4   C 0 1 Y N N 1.665  0.748   12.432 2.604  0.924  -6.250  C4   PI8 8   
PI8 C7   C7   C 0 1 Y N N -0.080 2.552   11.214 3.494  -0.094 -8.656  C7   PI8 9   
PI8 C5   C5   C 0 1 Y N N 0.306  0.699   12.728 3.958  0.855  -6.510  C5   PI8 10  
PI8 C6   C6   C 0 1 Y N N -0.572 1.607   12.116 4.404  0.344  -7.715  C6   PI8 11  
PI8 C11  C11  C 0 1 N N R 6.391  1.167   13.471 -0.914 0.332  -3.486  C11  PI8 12  
PI8 C12  C12  C 0 1 N N N 7.743  1.292   12.774 -2.433 0.394  -3.316  C12  PI8 13  
PI8 C13  C13  C 0 1 Y N N 7.738  2.240   11.618 -3.089 -0.517 -4.320  C13  PI8 14  
PI8 C18  C18  C 0 1 Y N N 7.723  1.762   10.313 -3.226 -1.865 -4.044  C18  PI8 15  
PI8 C14  C14  C 0 1 Y N N 7.728  3.613   11.833 -3.559 -0.005 -5.515  C14  PI8 16  
PI8 C17  C17  C 0 1 Y N N 7.696  2.640   9.239  -3.827 -2.701 -4.965  C17  PI8 17  
PI8 C15  C15  C 0 1 Y N N 7.701  4.499   10.767 -4.157 -0.843 -6.438  C15  PI8 18  
PI8 C16  C16  C 0 1 Y N N 7.684  4.014   9.467  -4.293 -2.191 -6.163  C16  PI8 19  
PI8 C10  C10  C 0 1 N N N 5.285  0.946   12.429 -0.540 0.838  -4.855  C10  PI8 20  
PI8 O2   O2   O 0 1 N N N 5.057  -0.181  11.977 -0.468 2.031  -5.062  O2   PI8 21  
PI8 C19  C19  C 0 1 N N N 6.445  -0.018  14.421 -0.245 1.202  -2.420  C19  PI8 22  
PI8 O3   O3   O 0 1 N N N 5.281  0.339   16.506 -1.837 0.599  -0.705  O3   PI8 23  
PI8 C20  C20  C 0 1 N N S 5.187  -0.292  15.223 -0.449 0.569  -1.043  C20  PI8 24  
PI8 C21  C21  C 0 1 N N N 5.096  -1.790  15.393 0.347  1.353  0.001   C21  PI8 25  
PI8 N2   N2   N 0 1 N N N 3.915  -2.148  16.170 0.152  0.745  1.324   N2   PI8 26  
PI8 C22  C22  C 0 1 N N S 4.058  -3.482  16.762 1.011  1.483  2.259   C22  PI8 27  
PI8 C23  C23  C 0 1 N N N 2.716  -4.219  16.707 0.286  2.731  2.755   C23  PI8 28  
PI8 C24  C24  C 0 1 Y N N 2.830  -5.692  16.995 -0.635 2.394  3.896   C24  PI8 29  
PI8 C25  C25  C 0 1 Y N N 2.898  -6.160  18.305 -1.759 1.617  3.687   C25  PI8 30  
PI8 C26  C26  C 0 1 Y N N 3.065  -7.515  18.575 -2.593 1.305  4.743   C26  PI8 31  
PI8 C29  C29  C 0 1 Y N N 2.924  -6.616  15.955 -0.358 2.878  5.164   C29  PI8 32  
PI8 C28  C28  C 0 1 Y N N 3.093  -7.970  16.212 -1.192 2.572  6.221   C28  PI8 33  
PI8 C27  C27  C 0 1 Y N N 3.164  -8.418  17.524 -2.310 1.777  6.015   C27  PI8 34  
PI8 O6   O6   O 0 1 N N N 3.352  -9.770  17.750 -3.125 1.461  7.055   O6   PI8 35  
PI8 C30  C30  C 0 1 N N N 5.173  -4.383  16.200 1.401  0.597  3.416   C30  PI8 36  
PI8 O4   O4   O 0 1 N N N 5.248  -4.621  14.994 1.514  1.076  4.524   O4   PI8 37  
PI8 N3   N3   N 0 1 N N N 6.083  -4.800  17.079 1.642  -0.720 3.180   N3   PI8 38  
PI8 C31  C31  C 0 1 N N S 7.166  -5.745  16.733 2.279  -1.536 4.224   C31  PI8 39  
PI8 C32  C32  C 0 1 N N S 8.486  -5.029  16.337 3.617  -0.932 4.647   C32  PI8 40  
PI8 C33  C33  C 0 1 N N N 9.181  -5.810  15.217 4.292  -1.851 5.668   C33  PI8 41  
PI8 C34  C34  C 0 1 N N N 8.217  -3.599  15.865 4.519  -0.782 3.421   C34  PI8 42  
PI8 C35  C35  C 0 1 N N N 9.394  -2.939  15.229 5.859  -0.177 3.844   C35  PI8 43  
PI8 C36  C36  C 0 1 N N N 7.430  -6.595  17.978 1.373  -1.677 5.417   C36  PI8 44  
PI8 O5   O5   O 0 1 N N N 7.400  -6.084  19.104 1.130  -0.736 6.140   O5   PI8 45  
PI8 N4   N4   N 0 1 N N N 7.645  -7.894  17.779 0.829  -2.903 5.676   N4   PI8 46  
PI8 C37  C37  C 0 1 N N N 7.915  -8.864  18.856 0.035  -3.032 6.914   C37  PI8 47  
PI8 C38  C38  C 0 1 N N N 7.609  -10.301 18.446 -1.362 -2.458 6.683   C38  PI8 48  
PI8 C39  C39  C 0 1 N N N 6.134  -10.503 18.127 -1.902 -1.899 8.002   C39  PI8 49  
PI8 C40  C40  C 0 1 N N N 5.248  -10.006 19.257 -2.988 -0.860 7.714   C40  PI8 50  
PI8 C41  C41  C 0 1 N N N 3.778  -10.307 18.995 -2.403 0.543  7.880   C41  PI8 51  
PI8 HN11 1HN1 H 0 0 N N N 4.885  2.882   12.538 -0.410 -0.985 -5.705  HN11 PI8 52  
PI8 H21  1H2  H 0 1 N N N 3.809  1.086   10.395 -0.228 1.445  -7.350  H21  PI8 53  
PI8 H11  1H1  H 0 1 N N N 4.167  3.443   9.593  -1.159 -0.201 -8.749  H11  PI8 54  
PI8 HO11 1HO1 H 0 0 N N N 3.719  5.179   11.048 -0.715 -2.399 -8.479  HO11 PI8 55  
PI8 H91  1H9  H 0 1 N N N 1.689  4.553   10.010 1.137  -1.404 -9.712  H91  PI8 56  
PI8 H92  2H9  H 0 1 N N N 1.868  3.308   8.928  0.757  0.318  -10.011 H92  PI8 57  
PI8 H41  1H4  H 0 1 N N N 2.364  0.039   12.907 2.256  1.323  -5.308  H41  PI8 58  
PI8 H71  1H7  H 0 1 N N N -0.760 3.269   10.725 3.843  -0.493 -9.597  H71  PI8 59  
PI8 H51  1H5  H 0 1 N N N -0.071 -0.052  13.441 4.668  1.199  -5.773  H51  PI8 60  
PI8 H61  1H6  H 0 1 N N N -1.650 1.577   12.344 5.463  0.289  -7.920  H61  PI8 61  
PI8 H111 1H11 H 0 0 N N N 6.167  2.101   14.037 -0.578 -0.699 -3.376  H111 PI8 62  
PI8 H121 1H12 H 0 0 N N N 8.538  1.567   13.505 -2.699 0.076  -2.308  H121 PI8 63  
PI8 H122 2H12 H 0 0 N N N 8.117  0.290   12.459 -2.775 1.417  -3.476  H122 PI8 64  
PI8 H181 1H18 H 0 0 N N N 7.732  0.674   10.127 -2.862 -2.264 -3.109  H181 PI8 65  
PI8 H141 1H14 H 0 0 N N N 7.741  4.004   12.863 -3.453 1.047  -5.731  H141 PI8 66  
PI8 H171 1H17 H 0 0 N N N 7.684  2.247   8.208  -3.934 -3.754 -4.750  H171 PI8 67  
PI8 H151 1H15 H 0 0 N N N 7.693  5.586   10.952 -4.520 -0.444 -7.374  H151 PI8 68  
PI8 H161 1H16 H 0 0 N N N 7.661  4.717   8.618  -4.762 -2.844 -6.883  H161 PI8 69  
PI8 H191 1H19 H 0 0 N N N 6.743  -0.935  13.862 -0.690 2.197  -2.432  H191 PI8 70  
PI8 H192 2H19 H 0 0 N N N 7.315  0.090   15.109 0.821  1.279  -2.631  H192 PI8 71  
PI8 HO31 1HO3 H 0 0 N N N 4.493  0.167   17.008 -2.102 1.529  -0.698  HO31 PI8 72  
PI8 H201 1H20 H 0 0 N N N 4.284  0.108   14.704 -0.102 -0.464 -1.063  H201 PI8 73  
PI8 H211 1H21 H 0 0 N N N 5.122  -2.320  14.412 0.001  2.386  0.022   H211 PI8 74  
PI8 H212 2H21 H 0 0 N N N 6.027  -2.213  15.836 1.406  1.330  -0.256  H212 PI8 75  
PI8 HN21 1HN2 H 0 0 N N N 3.062  -2.072  15.614 0.520  -0.192 1.269   HN21 PI8 76  
PI8 H221 1H22 H 0 0 N N N 4.382  -3.278  17.809 1.922  1.789  1.732   H221 PI8 77  
PI8 H231 1H23 H 0 0 N N N 1.973  -3.739  17.387 1.021  3.467  3.090   H231 PI8 78  
PI8 H232 2H23 H 0 0 N N N 2.209  -4.045  15.728 -0.295 3.163  1.938   H232 PI8 79  
PI8 H251 1H25 H 0 0 N N N 2.818  -5.446  19.142 -1.993 1.258  2.696   H251 PI8 80  
PI8 H261 1H26 H 0 0 N N N 3.118  -7.871  19.617 -3.467 0.692  4.575   H261 PI8 81  
PI8 H291 1H29 H 0 0 N N N 2.863  -6.269  14.909 0.512  3.496  5.324   H291 PI8 82  
PI8 H281 1H28 H 0 0 N N N 3.170  -8.686  15.377 -0.975 2.952  7.208   H281 PI8 83  
PI8 HN31 1HN3 H 0 0 N N N 5.951  -4.399  18.007 1.398  -1.128 2.324   HN31 PI8 84  
PI8 H311 1H31 H 0 0 N N N 6.844  -6.349  15.853 2.467  -2.540 3.815   H311 PI8 85  
PI8 H321 1H32 H 0 0 N N N 9.142  -4.987  17.237 3.448  0.046  5.096   H321 PI8 86  
PI8 H331 1H33 H 0 0 N N N 10.128 -5.295  14.932 4.428  -2.840 5.231   H331 PI8 87  
PI8 H332 2H33 H 0 0 N N N 9.348  -6.877  15.490 5.262  -1.438 5.943   H332 PI8 88  
PI8 H333 3H33 H 0 0 N N N 8.511  -5.971  14.340 3.665  -1.929 6.556   H333 PI8 89  
PI8 H341 1H34 H 0 0 N N N 7.336  -3.571  15.182 4.038  -0.127 2.694   H341 PI8 90  
PI8 H342 2H34 H 0 0 N N N 7.825  -2.977  16.703 4.688  -1.761 2.972   H342 PI8 91  
PI8 H351 1H35 H 0 0 N N N 9.197  -1.896  14.885 6.502  -0.070 2.971   H351 PI8 92  
PI8 H352 2H35 H 0 0 N N N 10.274 -2.966  15.912 5.690  0.801  4.293   H352 PI8 93  
PI8 H353 3H35 H 0 0 N N N 9.786  -3.560  14.390 6.340  -0.831 4.571   H353 PI8 94  
PI8 H41N 1NH4 H 0 0 N N N 7.602  -8.148  16.792 0.964  -3.653 5.075   H41N PI8 95  
PI8 H371 1H37 H 0 0 N N N 8.962  -8.768  19.226 0.526  -2.493 7.723   H371 PI8 96  
PI8 H372 2H37 H 0 0 N N N 7.367  -8.589  19.787 -0.047 -4.086 7.184   H372 PI8 97  
PI8 H381 1H38 H 0 0 N N N 8.254  -10.625 17.596 -2.024 -3.247 6.325   H381 PI8 98  
PI8 H382 2H38 H 0 0 N N N 7.958  -11.024 19.218 -1.312 -1.661 5.943   H382 PI8 99  
PI8 H391 1H39 H 0 0 N N N 5.858  -10.032 17.154 -1.090 -1.430 8.558   H391 PI8 100 
PI8 H392 2H39 H 0 0 N N N 5.913  -11.565 17.872 -2.324 -2.712 8.594   H392 PI8 101 
PI8 H401 1H40 H 0 0 N N N 5.577  -10.413 20.241 -3.812 -0.994 8.414   H401 PI8 102 
PI8 H402 2H40 H 0 0 N N N 5.411  -8.920  19.454 -3.352 -0.987 6.695   H402 PI8 103 
PI8 H411 1H41 H 0 0 N N N 3.133  -9.954  19.833 -1.354 0.534  7.584   H411 PI8 104 
PI8 H412 2H41 H 0 0 N N N 3.566  -11.399 19.062 -2.484 0.849  8.922   H412 PI8 105 
# 
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 
PI8 N1  C2   SING N N 1   
PI8 N1  C10  SING N N 2   
PI8 N1  HN11 SING N N 3   
PI8 C2  C1   SING N N 4   
PI8 C2  C3   SING N N 5   
PI8 C2  H21  SING N N 6   
PI8 C1  O1   SING N N 7   
PI8 C1  C9   SING N N 8   
PI8 C1  H11  SING N N 9   
PI8 O1  HO11 SING N N 10  
PI8 C9  C8   SING N N 11  
PI8 C9  H91  SING N N 12  
PI8 C9  H92  SING N N 13  
PI8 C3  C8   DOUB Y N 14  
PI8 C3  C4   SING Y N 15  
PI8 C8  C7   SING Y N 16  
PI8 C4  C5   DOUB Y N 17  
PI8 C4  H41  SING N N 18  
PI8 C7  C6   DOUB Y N 19  
PI8 C7  H71  SING N N 20  
PI8 C5  C6   SING Y N 21  
PI8 C5  H51  SING N N 22  
PI8 C6  H61  SING N N 23  
PI8 C11 C12  SING N N 24  
PI8 C11 C10  SING N N 25  
PI8 C11 C19  SING N N 26  
PI8 C11 H111 SING N N 27  
PI8 C12 C13  SING N N 28  
PI8 C12 H121 SING N N 29  
PI8 C12 H122 SING N N 30  
PI8 C13 C18  DOUB Y N 31  
PI8 C13 C14  SING Y N 32  
PI8 C18 C17  SING Y N 33  
PI8 C18 H181 SING N N 34  
PI8 C14 C15  DOUB Y N 35  
PI8 C14 H141 SING N N 36  
PI8 C17 C16  DOUB Y N 37  
PI8 C17 H171 SING N N 38  
PI8 C15 C16  SING Y N 39  
PI8 C15 H151 SING N N 40  
PI8 C16 H161 SING N N 41  
PI8 C10 O2   DOUB N N 42  
PI8 C19 C20  SING N N 43  
PI8 C19 H191 SING N N 44  
PI8 C19 H192 SING N N 45  
PI8 O3  C20  SING N N 46  
PI8 O3  HO31 SING N N 47  
PI8 C20 C21  SING N N 48  
PI8 C20 H201 SING N N 49  
PI8 C21 N2   SING N N 50  
PI8 C21 H211 SING N N 51  
PI8 C21 H212 SING N N 52  
PI8 N2  C22  SING N N 53  
PI8 N2  HN21 SING N N 54  
PI8 C22 C23  SING N N 55  
PI8 C22 C30  SING N N 56  
PI8 C22 H221 SING N N 57  
PI8 C23 C24  SING N N 58  
PI8 C23 H231 SING N N 59  
PI8 C23 H232 SING N N 60  
PI8 C24 C25  DOUB Y N 61  
PI8 C24 C29  SING Y N 62  
PI8 C25 C26  SING Y N 63  
PI8 C25 H251 SING N N 64  
PI8 C26 C27  DOUB Y N 65  
PI8 C26 H261 SING N N 66  
PI8 C29 C28  DOUB Y N 67  
PI8 C29 H291 SING N N 68  
PI8 C28 C27  SING Y N 69  
PI8 C28 H281 SING N N 70  
PI8 C27 O6   SING N N 71  
PI8 O6  C41  SING N N 72  
PI8 C30 O4   DOUB N N 73  
PI8 C30 N3   SING N N 74  
PI8 N3  C31  SING N N 75  
PI8 N3  HN31 SING N N 76  
PI8 C31 C32  SING N N 77  
PI8 C31 C36  SING N N 78  
PI8 C31 H311 SING N N 79  
PI8 C32 C33  SING N N 80  
PI8 C32 C34  SING N N 81  
PI8 C32 H321 SING N N 82  
PI8 C33 H331 SING N N 83  
PI8 C33 H332 SING N N 84  
PI8 C33 H333 SING N N 85  
PI8 C34 C35  SING N N 86  
PI8 C34 H341 SING N N 87  
PI8 C34 H342 SING N N 88  
PI8 C35 H351 SING N N 89  
PI8 C35 H352 SING N N 90  
PI8 C35 H353 SING N N 91  
PI8 C36 O5   DOUB N N 92  
PI8 C36 N4   SING N N 93  
PI8 N4  C37  SING N N 94  
PI8 N4  H41N SING N N 95  
PI8 C37 C38  SING N N 96  
PI8 C37 H371 SING N N 97  
PI8 C37 H372 SING N N 98  
PI8 C38 C39  SING N N 99  
PI8 C38 H381 SING N N 100 
PI8 C38 H382 SING N N 101 
PI8 C39 C40  SING N N 102 
PI8 C39 H391 SING N N 103 
PI8 C39 H392 SING N N 104 
PI8 C40 C41  SING N N 105 
PI8 C40 H401 SING N N 106 
PI8 C40 H402 SING N N 107 
PI8 C41 H411 SING N N 108 
PI8 C41 H412 SING N N 109 
# 
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 
PI8 SMILES           ACDLabs              10.04 O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CNC5C(=O)NC(C(=O)NCCCCCOc4ccc(cc4)C5)C(C)CC 
PI8 InChI            InChI                1.02b 
;InChI=1/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27-,31+,32-,35-,36+,37-,38-/m0/s1/f/h42,44-45H
;
PI8 InChIKey         InChI                1.02b ZXUOAWXMXWTRGE-SMABGWAYDP 
PI8 SMILES_CANONICAL CACTVS               3.341 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 
PI8 SMILES           CACTVS               3.341 CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCCCNC1=O)cc2)NC[CH](O)C[CH](Cc3ccccc3)C(=O)N[CH]4[CH](O)Cc5ccccc45 
PI8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@H]1C(=O)NCCCCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC[C@H](C[C@@H](Cc3ccccc3)C(=O)N[C@H]4c5ccccc5C[C@H]4O)O 
PI8 SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)C1C(=O)NCCCCCOc2ccc(cc2)CC(C(=O)N1)NCC(CC(Cc3ccccc3)C(=O)NC4c5ccccc5CC4O)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 
PI8 "SYSTEMATIC NAME" ACDLabs              10.04 
"(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-{[(10S,13S)-10-[(1S)-1-methylpropyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]amino}pentanamide (non-preferred name)" 
PI8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2R,4S)-5-[[(3S,6S)-6-[(2S)-butan-2-yl]-4,7-dioxo-14-oxa-5,8-diazabicyclo[13.2.2]nonadeca-1(18),15(19),16-trien-3-yl]amino]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(phenylmethyl)pentanamide                     
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