data_PI7
# 
_chem_comp.id                                    PI7 
_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-YAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLAMINO-BUTYRAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H53 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7" 
_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                        667.835 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PI7 
_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        1B6P 
_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 
PI7 C1   C1   C 0 1 N N N 4.563  4.001   8.321  -0.737 -1.869 -10.197 C1   PI7 1   
PI7 C2   C2   C 0 1 N N N 3.436  4.531   9.174  0.088  -1.012 -9.236  C2   PI7 2   
PI7 C3   C3   C 0 1 N N N 3.403  3.842   10.538 0.052  -1.625 -7.860  C3   PI7 3   
PI7 O4   O4   O 0 1 N N N 3.761  4.441   11.553 -0.572 -2.646 -7.667  O4   PI7 4   
PI7 N5   N5   N 0 1 N N N 2.983  2.580   10.553 0.715  -1.037 -6.844  N5   PI7 5   
PI7 C6   C6   C 0 1 N N S 2.866  1.805   11.803 0.680  -1.632 -5.506  C6   PI7 6   
PI7 C7   C7   C 0 1 N N N 4.083  0.943   12.149 0.805  -0.546 -4.469  C7   PI7 7   
PI7 O8   O8   O 0 1 N N N 4.198  -0.206  11.711 1.377  0.488  -4.741  O8   PI7 8   
PI7 C9   C9   C 0 1 N N N 1.591  0.931   11.777 1.841  -2.617 -5.355  C9   PI7 9   
PI7 C10  C10  C 0 1 N N N 1.431  0.173   13.084 3.166  -1.878 -5.555  C10  PI7 10  
PI7 C11  C11  C 0 1 N N N 0.374  1.804   11.519 1.808  -3.235 -3.956  C11  PI7 11  
PI7 N12  N12  N 0 1 N N N 4.968  1.491   12.975 0.282  -0.723 -3.240  N12  PI7 12  
PI7 C13  C13  C 0 1 N N S 6.181  0.772   13.394 0.305  0.372  -2.268  C13  PI7 13  
PI7 C14  C14  C 0 1 N N N 7.410  1.656   13.196 -0.968 1.207  -2.411  C14  PI7 14  
PI7 C15  C15  C 0 1 Y N N 7.489  2.261   11.820 -1.044 1.773  -3.805  C15  PI7 15  
PI7 C16  C16  C 0 1 Y N N 7.638  1.456   10.693 -1.677 1.060  -4.806  C16  PI7 16  
PI7 C17  C17  C 0 1 Y N N 7.383  3.637   11.641 -0.487 3.009  -4.080  C17  PI7 17  
PI7 C18  C18  C 0 1 Y N N 7.677  2.007   9.421  -1.747 1.576  -6.086  C18  PI7 18  
PI7 C19  C19  C 0 1 Y N N 7.422  4.199   10.373 -0.550 3.527  -5.359  C19  PI7 19  
PI7 C20  C20  C 0 1 Y N N 7.567  3.377   9.268  -1.184 2.813  -6.365  C20  PI7 20  
PI7 C21  C21  C 0 1 N N R 6.091  0.332   14.858 0.382  -0.202 -0.852  C21  PI7 21  
PI7 C22  C22  C 0 1 N N N 4.884  -0.573  15.082 0.407  0.942  0.161   C22  PI7 22  
PI7 O23  O23  O 0 1 N N N 7.283  -0.377  15.212 -0.757 -1.028 -0.611  O23  PI7 23  
PI7 O24  O24  O 0 1 N N N 7.585  3.928   8.008  -1.252 3.323  -7.623  O24  PI7 24  
PI7 N25  N25  N 0 1 N N N 4.882  -0.967  16.506 0.481  0.390  1.521   N25  PI7 25  
PI7 C26  C26  C 0 1 N N S 4.671  -2.411  16.809 0.501  1.535  2.441   C26  PI7 26  
PI7 C27  C27  C 0 1 N N N 3.232  -2.841  16.501 -0.915 2.088  2.597   C27  PI7 27  
PI7 C28  C28  C 0 1 Y N N 3.055  -4.334  16.641 -1.699 1.204  3.532   C28  PI7 28  
PI7 C29  C29  C 0 1 Y N N 3.040  -4.937  17.899 -1.796 1.529  4.872   C29  PI7 29  
PI7 C30  C30  C 0 1 Y N N 3.024  -6.318  18.030 -2.514 0.720  5.731   C30  PI7 30  
PI7 C31  C31  C 0 1 Y N N 3.033  -5.155  15.517 -2.320 0.067  3.048   C31  PI7 31  
PI7 C32  C32  C 0 1 Y N N 3.016  -6.532  15.635 -3.041 -0.744 3.902   C32  PI7 32  
PI7 C33  C33  C 0 1 Y N N 3.018  -7.112  16.888 -3.140 -0.419 5.247   C33  PI7 33  
PI7 O34  O34  O 0 1 N N N 3.042  -8.489  16.963 -3.847 -1.217 6.090   O34  PI7 34  
PI7 C35  C35  C 0 1 N N N 3.728  -8.952  18.117 -2.904 -1.819 6.978   C35  PI7 35  
PI7 C36  C36  C 0 1 N N N 5.643  -3.439  16.213 1.020  1.091  3.784   C36  PI7 36  
PI7 O37  O37  O 0 1 N N N 5.794  -3.561  14.995 1.011  1.849  4.731   O37  PI7 37  
PI7 N38  N38  N 0 1 N N N 6.262  -4.200  17.112 1.499  -0.179 3.917   N38  PI7 38  
PI7 C39  C39  C 0 1 N N S 7.198  -5.289  16.783 2.010  -0.541 5.255   C39  PI7 39  
PI7 C40  C40  C 0 1 N N N 6.955  -6.366  17.843 0.865  -1.029 6.104   C40  PI7 40  
PI7 O41  O41  O 0 1 N N N 7.102  -6.121  19.045 0.260  -0.260 6.821   O41  PI7 41  
PI7 C42  C42  C 0 1 N N S 8.675  -4.828  16.801 2.646  0.686  5.910   C42  PI7 42  
PI7 C43  C43  C 0 1 N N N 8.908  -3.792  15.698 3.673  1.298  4.955   C43  PI7 43  
PI7 C44  C44  C 0 1 N N N 9.607  -6.020  16.590 3.341  0.269  7.208   C44  PI7 44  
PI7 C45  C45  C 0 1 N N N 10.284 -3.203  15.697 4.309  2.526  5.610   C45  PI7 45  
PI7 N46  N46  N 0 1 N N N 6.513  -7.533  17.384 0.518  -2.347 6.053   N46  PI7 46  
PI7 C47  C47  C 0 1 N N N 6.238  -8.640  18.281 -0.589 -2.758 6.942   C47  PI7 47  
PI7 C48  C48  C 0 1 N N N 5.103  -9.523  17.773 -1.906 -2.654 6.171   C48  PI7 48  
PI7 H11  1H1  H 0 1 N N N 4.587  4.503   7.326  -1.769 -1.917 -9.847  H11  PI7 49  
PI7 H12A 2H1  H 0 0 N N N 5.544  4.080   8.843  -0.711 -1.427 -11.193 H12A PI7 50  
PI7 H13A 3H1  H 0 0 N N N 4.512  2.891   8.218  -0.321 -2.876 -10.237 H13A PI7 51  
PI7 H21A 1H2  H 0 0 N N N 3.486  5.640   9.276  -0.328 -0.006 -9.197  H21A PI7 52  
PI7 H22  2H2  H 0 1 N N N 2.454  4.451   8.651  1.119  -0.965 -9.587  H22  PI7 53  
PI7 H5   H5   H 0 1 N N N 2.756  2.215   9.627  1.214  -0.220 -6.998  H5   PI7 54  
PI7 H6   H6   H 0 1 N N N 2.803  2.569   12.612 -0.263 -2.160 -5.367  H6   PI7 55  
PI7 H9   H9   H 0 1 N N N 1.685  0.185   10.953 1.749  -3.405 -6.102  H9   PI7 56  
PI7 H101 1H10 H 0 0 N N N 0.511  -0.457  13.065 3.993  -2.579 -5.448  H101 PI7 57  
PI7 H102 2H10 H 0 0 N N N 2.338  -0.427  13.326 3.189  -1.438 -6.552  H102 PI7 58  
PI7 H103 3H10 H 0 0 N N N 1.443  0.858   13.963 3.258  -1.090 -4.807  H103 PI7 59  
PI7 H111 1H11 H 0 0 N N N -0.545 1.173   11.500 1.875  -2.445 -3.208  H111 PI7 60  
PI7 H112 2H11 H 0 0 N N N 0.294  2.639   12.252 0.875  -3.783 -3.823  H112 PI7 61  
PI7 H113 3H11 H 0 0 N N N 0.483  2.413   10.591 2.650  -3.917 -3.840  H113 PI7 62  
PI7 H12  H12  H 0 1 N N N 4.723  2.433   13.277 -0.110 -1.577 -2.998  H12  PI7 63  
PI7 H13  H13  H 0 1 N N N 6.272  -0.141  12.760 1.175  1.002  -2.453  H13  PI7 64  
PI7 H141 1H14 H 0 0 N N N 7.460  2.446   13.980 -1.838 0.577  -2.226  H141 PI7 65  
PI7 H142 2H14 H 0 0 N N N 8.344  1.097   13.438 -0.951 2.023  -1.688  H142 PI7 66  
PI7 H16  H16  H 0 1 N N N 7.726  0.362   10.809 -2.115 0.097  -4.588  H16  PI7 67  
PI7 H17  H17  H 0 1 N N N 7.266  4.293   12.519 0.005  3.565  -3.296  H17  PI7 68  
PI7 H18  H18  H 0 1 N N N 7.794  1.359   8.536  -2.241 1.018  -6.867  H18  PI7 69  
PI7 H19  H19  H 0 1 N N N 7.338  5.291   10.244 -0.110 4.490  -5.574  H19  PI7 70  
PI7 H21  H21  H 0 1 N N N 5.977  1.240   15.494 1.290  -0.797 -0.751  H21  PI7 71  
PI7 H221 1H22 H 0 0 N N N 3.924  -0.105  14.759 -0.500 1.537  0.060   H221 PI7 72  
PI7 H222 2H22 H 0 0 N N N 4.861  -1.446  14.389 1.277  1.572  -0.022  H222 PI7 73  
PI7 H23  H23  H 0 1 N N N 7.227  -0.650  16.120 -1.537 -0.464 -0.710  H23  PI7 74  
PI7 H24  H24  H 0 1 N N N 7.509  4.869   7.902  -2.068 3.841  -7.670  H24  PI7 75  
PI7 H25  H25  H 0 1 N N N 4.194  -0.409  17.012 1.380  -0.061 1.601   H25  PI7 76  
PI7 H26  H26  H 0 1 N N N 4.896  -2.436  17.900 1.152  2.312  2.039   H26  PI7 77  
PI7 H271 1H27 H 0 0 N N N 2.497  -2.283  17.127 -0.869 3.098  3.006   H271 PI7 78  
PI7 H272 2H27 H 0 0 N N N 2.907  -2.485  15.495 -1.405 2.113  1.624   H272 PI7 79  
PI7 H29  H29  H 0 1 N N N 3.040  -4.310  18.806 -1.308 2.417  5.248   H29  PI7 80  
PI7 H30  H30  H 0 1 N N N 3.016  -6.779  19.031 -2.589 0.975  6.778   H30  PI7 81  
PI7 H31  H31  H 0 1 N N N 3.028  -4.704  14.510 -2.243 -0.185 2.001   H31  PI7 82  
PI7 H32  H32  H 0 1 N N N 3.000  -7.165  14.732 -3.526 -1.631 3.523   H32  PI7 83  
PI7 H351 1H35 H 0 0 N N N 3.803  -8.153  18.891 -2.369 -1.041 7.523   H351 PI7 84  
PI7 H352 2H35 H 0 0 N N N 3.113  -9.689  18.684 -3.428 -2.463 7.684   H352 PI7 85  
PI7 H38  H38  H 0 1 N N N 6.015  -3.944  18.068 1.504  -0.806 3.177   H38  PI7 86  
PI7 H39  H39  H 0 1 N N N 7.018  -5.661  15.747 2.755  -1.331 5.159   H39  PI7 87  
PI7 H42  H42  H 0 1 N N N 8.894  -4.370  17.793 1.873  1.421  6.132   H42  PI7 88  
PI7 H431 1H43 H 0 0 N N N 8.666  -4.223  14.698 3.178  1.595  4.031   H431 PI7 89  
PI7 H432 2H43 H 0 0 N N N 8.137  -2.987  15.747 4.447  0.563  4.733   H432 PI7 90  
PI7 H441 1H44 H 0 0 N N N 10.671 -5.687  16.603 4.108  -0.473 6.987   H441 PI7 91  
PI7 H442 2H44 H 0 0 N N N 9.416  -6.832  17.329 3.803  1.142  7.669   H442 PI7 92  
PI7 H443 3H44 H 0 0 N N N 9.358  -6.581  15.659 2.608  -0.157 7.892   H443 PI7 93  
PI7 H451 1H45 H 0 0 N N N 10.453 -2.448  14.893 5.041  2.962  4.930   H451 PI7 94  
PI7 H452 2H45 H 0 0 N N N 10.526 -2.771  16.696 3.536  3.261  5.832   H452 PI7 95  
PI7 H453 3H45 H 0 0 N N N 11.054 -4.007  15.647 4.805  2.229  6.534   H453 PI7 96  
PI7 H46  H46  H 0 1 N N N 6.388  -7.577  16.372 0.971  -2.977 5.471   H46  PI7 97  
PI7 H471 1H47 H 0 0 N N N 7.158  -9.238  18.477 -0.622 -2.103 7.812   H471 PI7 98  
PI7 H472 2H47 H 0 0 N N N 6.036  -8.279  19.316 -0.436 -3.788 7.265   H472 PI7 99  
PI7 H481 1H48 H 0 0 N N N 5.209  -10.569 18.143 -2.313 -3.652 6.010   H481 PI7 100 
PI7 H482 2H48 H 0 0 N N N 5.198  -9.712  16.678 -1.726 -2.175 5.208   H482 PI7 101 
# 
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 
PI7 C1  C2   SING N N 1   
PI7 C1  H11  SING N N 2   
PI7 C1  H12A SING N N 3   
PI7 C1  H13A SING N N 4   
PI7 C2  C3   SING N N 5   
PI7 C2  H21A SING N N 6   
PI7 C2  H22  SING N N 7   
PI7 C3  O4   DOUB N N 8   
PI7 C3  N5   SING N N 9   
PI7 N5  C6   SING N N 10  
PI7 N5  H5   SING N N 11  
PI7 C6  C7   SING N N 12  
PI7 C6  C9   SING N N 13  
PI7 C6  H6   SING N N 14  
PI7 C7  O8   DOUB N N 15  
PI7 C7  N12  SING N N 16  
PI7 C9  C10  SING N N 17  
PI7 C9  C11  SING N N 18  
PI7 C9  H9   SING N N 19  
PI7 C10 H101 SING N N 20  
PI7 C10 H102 SING N N 21  
PI7 C10 H103 SING N N 22  
PI7 C11 H111 SING N N 23  
PI7 C11 H112 SING N N 24  
PI7 C11 H113 SING N N 25  
PI7 N12 C13  SING N N 26  
PI7 N12 H12  SING N N 27  
PI7 C13 C14  SING N N 28  
PI7 C13 C21  SING N N 29  
PI7 C13 H13  SING N N 30  
PI7 C14 C15  SING N N 31  
PI7 C14 H141 SING N N 32  
PI7 C14 H142 SING N N 33  
PI7 C15 C16  SING Y N 34  
PI7 C15 C17  DOUB Y N 35  
PI7 C16 C18  DOUB Y N 36  
PI7 C16 H16  SING N N 37  
PI7 C17 C19  SING Y N 38  
PI7 C17 H17  SING N N 39  
PI7 C18 C20  SING Y N 40  
PI7 C18 H18  SING N N 41  
PI7 C19 C20  DOUB Y N 42  
PI7 C19 H19  SING N N 43  
PI7 C20 O24  SING N N 44  
PI7 C21 C22  SING N N 45  
PI7 C21 O23  SING N N 46  
PI7 C21 H21  SING N N 47  
PI7 C22 N25  SING N N 48  
PI7 C22 H221 SING N N 49  
PI7 C22 H222 SING N N 50  
PI7 O23 H23  SING N N 51  
PI7 O24 H24  SING N N 52  
PI7 N25 C26  SING N N 53  
PI7 N25 H25  SING N N 54  
PI7 C26 C27  SING N N 55  
PI7 C26 C36  SING N N 56  
PI7 C26 H26  SING N N 57  
PI7 C27 C28  SING N N 58  
PI7 C27 H271 SING N N 59  
PI7 C27 H272 SING N N 60  
PI7 C28 C29  SING Y N 61  
PI7 C28 C31  DOUB Y N 62  
PI7 C29 C30  DOUB Y N 63  
PI7 C29 H29  SING N N 64  
PI7 C30 C33  SING Y N 65  
PI7 C30 H30  SING N N 66  
PI7 C31 C32  SING Y N 67  
PI7 C31 H31  SING N N 68  
PI7 C32 C33  DOUB Y N 69  
PI7 C32 H32  SING N N 70  
PI7 C33 O34  SING N N 71  
PI7 O34 C35  SING N N 72  
PI7 C35 C48  SING N N 73  
PI7 C35 H351 SING N N 74  
PI7 C35 H352 SING N N 75  
PI7 C36 O37  DOUB N N 76  
PI7 C36 N38  SING N N 77  
PI7 N38 C39  SING N N 78  
PI7 N38 H38  SING N N 79  
PI7 C39 C40  SING N N 80  
PI7 C39 C42  SING N N 81  
PI7 C39 H39  SING N N 82  
PI7 C40 O41  DOUB N N 83  
PI7 C40 N46  SING N N 84  
PI7 C42 C43  SING N N 85  
PI7 C42 C44  SING N N 86  
PI7 C42 H42  SING N N 87  
PI7 C43 C45  SING N N 88  
PI7 C43 H431 SING N N 89  
PI7 C43 H432 SING N N 90  
PI7 C44 H441 SING N N 91  
PI7 C44 H442 SING N N 92  
PI7 C44 H443 SING N N 93  
PI7 C45 H451 SING N N 94  
PI7 C45 H452 SING N N 95  
PI7 C45 H453 SING N N 96  
PI7 N46 C47  SING N N 97  
PI7 N46 H46  SING N N 98  
PI7 C47 C48  SING N N 99  
PI7 C47 H471 SING N N 100 
PI7 C47 H472 SING N N 101 
PI7 C48 H481 SING N N 102 
PI7 C48 H482 SING N N 103 
# 
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 
PI7 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(Cc1ccc(O)cc1)C(O)CNC3C(=O)NC(C(=O)NCCCOc2ccc(cc2)C3)C(C)CC)C(C)C)CC 
PI7 InChI            InChI                1.02b 
;InChI=1/C36H53N5O7/c1-6-23(5)33-35(46)37-17-8-18-48-27-15-11-25(12-16-27)20-29(34(45)41-33)38-21-30(43)28(19-24-9-13-26(42)14-10-24)39-36(47)32(22(3)4)40-31(44)7-2/h9-16,22-23,28-30,32-33,38,42-43H,6-8,17-21H2,1-5H3,(H,37,46)(H,39,47)(H,40,44)(H,41,45)/t23-,28-,29-,30+,32-,33-/m0/s1/f/h37,39-41H
;
PI7 InChIKey         InChI                1.02b GGJVAHWDPSGNIX-PWCDSLRWDX 
PI7 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](NC(=O)CC)C(C)C 
PI7 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](NC(=O)CC)C(C)C 
PI7 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)NC(=O)CC)O 
PI7 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)NC(=O)CC)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 
PI7 "SYSTEMATIC NAME" ACDLabs              10.04 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]-N~2~-propanoyl-L-valinamide 
PI7 "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-(propanoylamino)butanamide 
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