data_MMI
# 
_chem_comp.id                                    MMI 
_chem_comp.name                                  N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4-ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H62 N6 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MMI-175 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-06 
_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                        730.934 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MMI 
_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        1XS7 
_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 
MMI C11  C11  C 0 1 N N S 51.134 21.944 105.988 -6.716 1.441  -1.098 C11  MMI 1   
MMI C12  C12  C 0 1 N N N 52.437 21.524 105.204 -7.848 0.999  -0.169 C12  MMI 2   
MMI C13  C13  C 0 1 N N N 52.476 22.168 103.794 -8.237 2.160  0.749  C13  MMI 3   
MMI C14  C14  C 0 1 N N N 52.604 19.975 105.030 -9.060 0.581  -1.004 C14  MMI 4   
MMI N1   N1   N 0 1 N N N 50.949 23.440 106.126 -6.465 0.388  -2.113 N1   MMI 5   
MMI C16  C16  C 0 1 N N N 51.605 24.376 106.981 -6.787 -0.880 -1.707 C16  MMI 6   
MMI O12  O12  O 0 1 N N N 51.222 25.550 106.867 -7.240 -1.082 -0.597 O12  MMI 7   
MMI O13  O13  O 0 1 N N N 52.607 24.022 107.909 -6.590 -1.897 -2.567 O13  MMI 8   
MMI C17  C17  C 0 1 N N N 53.892 24.671 107.841 -6.923 -3.255 -2.175 C17  MMI 9   
MMI C15  C15  C 0 1 N N N 51.026 21.316 107.415 -5.453 1.647  -0.303 C15  MMI 10  
MMI O11  O11  O 0 1 N N N 51.967 21.043 108.115 -4.575 2.374  -0.718 O11  MMI 11  
MMI N21  N21  N 0 1 N N N 49.772 21.133 107.850 -5.313 1.007  0.890  N21  MMI 12  
MMI C21  C21  C 0 1 N N S 49.379 19.901 108.528 -4.048 1.249  1.617  C21  MMI 13  
MMI C22  C22  C 0 1 N N N 48.982 20.099 110.024 -3.864 0.153  2.669  C22  MMI 14  
MMI C23  C23  C 0 1 N N N 50.151 20.513 110.963 -3.375 -1.107 2.002  C23  MMI 15  
MMI O22  O22  O 0 1 N N N 49.904 21.139 111.994 -2.833 -1.059 0.917  O22  MMI 16  
MMI N22  N22  N 0 1 N N N 51.448 20.118 110.611 -3.550 -2.300 2.636  N22  MMI 17  
MMI C29  C29  C 0 1 N N N 48.171 19.297 107.750 -2.895 1.217  0.647  C29  MMI 18  
MMI O21  O21  O 0 1 N N N 47.138 19.967 107.574 -3.028 0.689  -0.436 O21  MMI 19  
MMI C28  C28  C 0 1 N N N 54.678 24.464 109.147 -5.639 -4.028 -1.870 C28  MMI 20  
MMI C27  C27  C 0 1 N N N 54.777 22.974 109.520 -5.682 -4.539 -0.428 C27  MMI 21  
MMI C26  C26  C 0 1 N N N 53.601 22.477 110.389 -4.254 -4.699 0.099  C26  MMI 22  
MMI C25  C25  C 0 1 N N N 53.761 20.981 110.707 -4.230 -4.409 1.601  C25  MMI 23  
MMI C24  C24  C 0 1 N N N 52.604 20.450 111.504 -3.047 -3.495 1.925  C24  MMI 24  
MMI N3   N3   N 0 1 N N N 48.378 17.982 107.278 -1.716 1.777  0.984  N3   MMI 25  
MMI C31  C31  C 0 1 N N S 47.355 17.219 106.486 -0.631 1.845  0.002  C31  MMI 26  
MMI C32  C32  C 0 1 N N S 46.674 16.167 107.436 0.710  1.961  0.731  C32  MMI 27  
MMI O31  O31  O 0 1 N N N 47.509 15.899 108.584 0.716  3.144  1.532  O31  MMI 28  
MMI C33  C33  C 0 1 N N N 47.967 16.548 105.207 -0.830 3.069  -0.895 C33  MMI 29  
MMI C34  C34  C 0 1 N N N 48.684 17.514 104.188 0.234  3.075  -1.994 C34  MMI 30  
MMI C35  C35  C 0 1 N N N 47.742 18.613 103.626 0.036  1.860  -2.903 C35  MMI 31  
MMI C36  C36  C 0 1 N N N 49.268 16.741 102.986 0.107  4.356  -2.820 C36  MMI 32  
MMI C37  C37  C 0 1 N N N 45.251 16.663 107.860 0.909  0.737  1.628  C37  MMI 33  
MMI C38  C38  C 0 1 N N R 44.699 16.676 109.337 2.318  0.767  2.224  C38  MMI 34  
MMI C39  C39  C 0 1 N N N 45.533 17.486 110.346 2.467  -0.370 3.238  C39  MMI 35  
MMI C30  C30  C 0 1 N N N 43.255 17.249 109.288 3.333  0.595  1.124  C30  MMI 36  
MMI O32  O32  O 0 1 N N N 43.030 18.464 109.339 2.966  0.462  -0.024 O32  MMI 37  
MMI N4   N4   N 0 1 N N N 42.231 16.266 109.138 4.649  0.589  1.416  N4   MMI 38  
MMI C41  C41  C 0 1 N N S 40.738 16.522 109.014 5.636  0.422  0.346  C41  MMI 39  
MMI C42  C42  C 0 1 N N N 39.929 15.188 108.748 5.933  1.781  -0.291 C42  MMI 40  
MMI C45  C45  C 0 1 N N N 40.287 17.256 110.310 6.906  -0.153 0.919  C45  MMI 41  
MMI O4   O4   O 0 1 N N N 40.741 16.934 111.401 7.058  -0.208 2.121  O4   MMI 42  
MMI C44  C44  C 0 1 N N N 40.370 14.480 107.464 4.677  2.301  -0.993 C44  MMI 43  
MMI C43  C43  C 0 1 N N N 38.428 15.412 108.606 6.357  2.771  0.795  C43  MMI 44  
MMI N5   N5   N 0 1 N N N 39.351 18.279 110.095 7.872  -0.606 0.096  N5   MMI 45  
MMI C51  C51  C 0 1 N N N 38.774 19.117 111.179 9.150  -1.062 0.648  C51  MMI 46  
MMI C52  C52  C 0 1 Y N N 38.226 20.453 110.664 10.049 -1.514 -0.474 C52  MMI 47  
MMI C57  C57  C 0 1 Y N N 36.819 20.678 110.439 10.899 -0.612 -1.085 C57  MMI 48  
MMI C56  C56  C 0 1 Y N N 36.335 21.945 109.957 11.724 -1.027 -2.114 C56  MMI 49  
MMI C55  C55  C 0 1 Y N N 37.260 23.013 109.698 11.698 -2.344 -2.531 C55  MMI 50  
MMI C54  C54  C 0 1 Y N N 38.662 22.806 109.916 10.849 -3.247 -1.919 C54  MMI 51  
MMI C53  C53  C 0 1 Y N N 39.132 21.544 110.396 10.028 -2.833 -0.888 C53  MMI 52  
MMI H11  H11  H 0 1 N N N 50.324 21.535 105.340 -6.992 2.371  -1.596 H11  MMI 53  
MMI H12  H12  H 0 1 N N N 53.277 21.895 105.837 -7.514 0.155  0.435  H12  MMI 54  
MMI H131 1H13 H 0 0 N N N 52.369 23.277 103.847 -8.570 3.004  0.145  H131 MMI 55  
MMI H132 2H13 H 0 0 N N N 53.397 21.871 103.240 -9.043 1.846  1.411  H132 MMI 56  
MMI H133 3H13 H 0 0 N N N 51.554 21.935 103.212 -7.373 2.458  1.344  H133 MMI 57  
MMI H141 1H14 H 0 0 N N N 51.699 19.535 104.550 -8.803 -0.289 -1.607 H141 MMI 58  
MMI H142 2H14 H 0 0 N N N 53.525 19.678 104.476 -9.889 0.332  -0.341 H142 MMI 59  
MMI H143 3H14 H 0 0 N N N 52.560 19.463 106.019 -9.352 1.403  -1.657 H143 MMI 60  
MMI HN1  HN1  H 0 1 N N N 50.257 23.901 105.536 -6.102 0.581  -2.992 HN1  MMI 61  
MMI H171 1H17 H 0 0 N N N 53.795 25.752 107.584 -7.459 -3.746 -2.987 H171 MMI 62  
MMI H172 2H17 H 0 0 N N N 54.476 24.339 106.951 -7.554 -3.232 -1.286 H172 MMI 63  
MMI H2   H2   H 0 1 N N N 49.135 21.909 107.670 -6.003 0.424  1.244  H2   MMI 64  
MMI H21  H21  H 0 1 N N N 50.264 19.222 108.534 -4.088 2.222  2.106  H21  MMI 65  
MMI H221 1H22 H 0 0 N N N 48.480 19.183 110.414 -3.133 0.479  3.409  H221 MMI 66  
MMI H222 2H22 H 0 0 N N N 48.144 20.830 110.107 -4.816 -0.043 3.160  H222 MMI 67  
MMI H22  H22  H 0 1 N N N 51.547 19.606 109.734 -3.979 -2.362 3.504  H22  MMI 68  
MMI H281 1H28 H 0 0 N N N 54.246 25.065 109.981 -4.780 -3.369 -1.996 H281 MMI 69  
MMI H282 2H28 H 0 0 N N N 55.686 24.938 109.095 -5.552 -4.873 -2.552 H282 MMI 70  
MMI H271 1H27 H 0 0 N N N 55.753 22.755 110.013 -6.190 -5.503 -0.399 H271 MMI 71  
MMI H272 2H27 H 0 0 N N N 54.886 22.345 108.606 -6.221 -3.825 0.195  H272 MMI 72  
MMI H261 1H26 H 0 0 N N N 52.615 22.698 109.918 -3.596 -4.000 -0.417 H261 MMI 73  
MMI H262 2H26 H 0 0 N N N 53.483 23.087 111.315 -3.913 -5.719 -0.080 H262 MMI 74  
MMI H251 1H25 H 0 0 N N N 54.732 20.777 111.217 -4.126 -5.345 2.150  H251 MMI 75  
MMI H252 2H25 H 0 0 N N N 53.921 20.384 109.779 -5.159 -3.918 1.892  H252 MMI 76  
MMI H241 1H24 H 0 0 N N N 52.902 19.579 112.133 -2.557 -3.190 1.000  H241 MMI 77  
MMI H242 2H24 H 0 0 N N N 52.308 21.152 112.318 -2.337 -4.026 2.559  H242 MMI 78  
MMI HN3  HN3  H 0 1 N N N 49.283 17.576 107.514 -1.586 2.134  1.876  HN3  MMI 79  
MMI H1   H1   H 0 1 N N N 46.585 17.929 106.105 -0.636 0.942  -0.608 H1   MMI 80  
MMI H32  H32  H 0 1 N N N 46.552 15.207 106.882 1.517  2.011  0.001  H32  MMI 81  
MMI H31  H31  H 0 1 N N N 47.098 15.264 109.158 -0.011 3.059  2.163  H31  MMI 82  
MMI H331 1H33 H 0 0 N N N 47.182 15.958 104.679 -0.741 3.976  -0.297 H331 MMI 83  
MMI H332 2H33 H 0 0 N N N 48.665 15.732 105.507 -1.821 3.029  -1.348 H332 MMI 84  
MMI H34  H34  H 0 1 N N N 49.498 17.997 104.777 1.225  3.031  -1.540 H34  MMI 85  
MMI H351 1H35 H 0 0 N N N 47.266 19.190 104.453 -0.990 1.847  -3.272 H351 MMI 86  
MMI H352 2H35 H 0 0 N N N 48.249 19.296 102.905 0.725  1.920  -3.745 H352 MMI 87  
MMI H353 3H35 H 0 0 N N N 46.830 18.161 103.171 0.230  0.948  -2.339 H353 MMI 88  
MMI H361 1H36 H 0 0 N N N 48.489 16.123 102.482 -0.883 4.400  -3.273 H361 MMI 89  
MMI H362 2H36 H 0 0 N N N 49.775 17.424 102.265 0.249  5.221  -2.172 H362 MMI 90  
MMI H363 3H36 H 0 0 N N N 49.949 15.923 103.320 0.866  4.360  -3.603 H363 MMI 91  
MMI H371 1H37 H 0 0 N N N 44.516 16.089 107.248 0.174  0.752  2.432  H371 MMI 92  
MMI H372 2H37 H 0 0 N N N 45.144 17.702 107.469 0.784  -0.170 1.038  H372 MMI 93  
MMI H38  H38  H 0 1 N N N 44.743 15.625 109.708 2.482  1.722  2.723  H38  MMI 94  
MMI H391 1H39 H 0 0 N N N 45.669 18.530 109.979 1.677  -0.296 3.985  H391 MMI 95  
MMI H392 2H39 H 0 0 N N N 45.143 17.495 111.390 2.391  -1.328 2.723  H392 MMI 96  
MMI H393 3H39 H 0 0 N N N 46.591 17.135 110.336 3.438  -0.296 3.727  H393 MMI 97  
MMI HN4  HN4  H 0 1 N N N 42.592 15.312 109.118 4.943  0.695  2.334  HN4  MMI 98  
MMI H41  H41  H 0 1 N N N 40.523 17.163 108.128 5.240  -0.256 -0.411 H41  MMI 99  
MMI H42  H42  H 0 1 N N N 40.148 14.567 109.648 6.737  1.673  -1.019 H42  MMI 100 
MMI H441 1H44 H 0 0 N N N 41.468 14.289 107.469 3.872  2.408  -0.265 H441 MMI 101 
MMI H442 2H44 H 0 0 N N N 39.800 13.540 107.277 4.888  3.269  -1.446 H442 MMI 102 
MMI H443 3H44 H 0 0 N N N 40.311 15.166 106.587 4.374  1.595  -1.766 H443 MMI 103 
MMI H431 1H43 H 0 0 N N N 38.213 16.170 107.817 7.201  2.362  1.351  H431 MMI 104 
MMI H432 2H43 H 0 0 N N N 37.858 14.472 108.419 6.650  3.714  0.333  H432 MMI 105 
MMI H433 3H43 H 0 0 N N N 38.022 15.951 109.494 5.523  2.943  1.476  H433 MMI 106 
MMI HN5  HN5  H 0 1 N N N 39.082 18.418 109.121 7.721  -0.630 -0.862 HN5  MMI 107 
MMI H511 1H51 H 0 0 N N N 39.513 19.277 111.998 9.626  -0.243 1.187  H511 MMI 108 
MMI H512 2H51 H 0 0 N N N 37.995 18.557 111.747 8.975  -1.893 1.331  H512 MMI 109 
MMI H57  H57  H 0 1 N N N 36.100 19.866 110.639 10.919 0.418  -0.759 H57  MMI 110 
MMI H56  H56  H 0 1 N N N 35.256 22.097 109.786 12.387 -0.322 -2.592 H56  MMI 111 
MMI H55  H55  H 0 1 N N N 36.895 23.988 109.333 12.342 -2.668 -3.336 H55  MMI 112 
MMI H54  H54  H 0 1 N N N 39.380 23.619 109.714 10.829 -4.276 -2.246 H54  MMI 113 
MMI H53  H53  H 0 1 N N N 40.214 21.410 110.563 9.364  -3.538 -0.410 H53  MMI 114 
# 
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 
MMI C11 C12  SING N N 1   
MMI C11 N1   SING N N 2   
MMI C11 C15  SING N N 3   
MMI C11 H11  SING N N 4   
MMI C12 C13  SING N N 5   
MMI C12 C14  SING N N 6   
MMI C12 H12  SING N N 7   
MMI C13 H131 SING N N 8   
MMI C13 H132 SING N N 9   
MMI C13 H133 SING N N 10  
MMI C14 H141 SING N N 11  
MMI C14 H142 SING N N 12  
MMI C14 H143 SING N N 13  
MMI N1  C16  SING N N 14  
MMI N1  HN1  SING N N 15  
MMI C16 O12  DOUB N N 16  
MMI C16 O13  SING N N 17  
MMI O13 C17  SING N N 18  
MMI C17 C28  SING N N 19  
MMI C17 H171 SING N N 20  
MMI C17 H172 SING N N 21  
MMI C15 O11  DOUB N N 22  
MMI C15 N21  SING N N 23  
MMI N21 C21  SING N N 24  
MMI N21 H2   SING N N 25  
MMI C21 C22  SING N N 26  
MMI C21 C29  SING N N 27  
MMI C21 H21  SING N N 28  
MMI C22 C23  SING N N 29  
MMI C22 H221 SING N N 30  
MMI C22 H222 SING N N 31  
MMI C23 O22  DOUB N N 32  
MMI C23 N22  SING N N 33  
MMI N22 C24  SING N N 34  
MMI N22 H22  SING N N 35  
MMI C29 O21  DOUB N N 36  
MMI C29 N3   SING N N 37  
MMI C28 C27  SING N N 38  
MMI C28 H281 SING N N 39  
MMI C28 H282 SING N N 40  
MMI C27 C26  SING N N 41  
MMI C27 H271 SING N N 42  
MMI C27 H272 SING N N 43  
MMI C26 C25  SING N N 44  
MMI C26 H261 SING N N 45  
MMI C26 H262 SING N N 46  
MMI C25 C24  SING N N 47  
MMI C25 H251 SING N N 48  
MMI C25 H252 SING N N 49  
MMI C24 H241 SING N N 50  
MMI C24 H242 SING N N 51  
MMI N3  C31  SING N N 52  
MMI N3  HN3  SING N N 53  
MMI C31 C32  SING N N 54  
MMI C31 C33  SING N N 55  
MMI C31 H1   SING N N 56  
MMI C32 O31  SING N N 57  
MMI C32 C37  SING N N 58  
MMI C32 H32  SING N N 59  
MMI O31 H31  SING N N 60  
MMI C33 C34  SING N N 61  
MMI C33 H331 SING N N 62  
MMI C33 H332 SING N N 63  
MMI C34 C35  SING N N 64  
MMI C34 C36  SING N N 65  
MMI C34 H34  SING N N 66  
MMI C35 H351 SING N N 67  
MMI C35 H352 SING N N 68  
MMI C35 H353 SING N N 69  
MMI C36 H361 SING N N 70  
MMI C36 H362 SING N N 71  
MMI C36 H363 SING N N 72  
MMI C37 C38  SING N N 73  
MMI C37 H371 SING N N 74  
MMI C37 H372 SING N N 75  
MMI C38 C39  SING N N 76  
MMI C38 C30  SING N N 77  
MMI C38 H38  SING N N 78  
MMI C39 H391 SING N N 79  
MMI C39 H392 SING N N 80  
MMI C39 H393 SING N N 81  
MMI C30 O32  DOUB N N 82  
MMI C30 N4   SING N N 83  
MMI N4  C41  SING N N 84  
MMI N4  HN4  SING N N 85  
MMI C41 C42  SING N N 86  
MMI C41 C45  SING N N 87  
MMI C41 H41  SING N N 88  
MMI C42 C44  SING N N 89  
MMI C42 C43  SING N N 90  
MMI C42 H42  SING N N 91  
MMI C45 O4   DOUB N N 92  
MMI C45 N5   SING N N 93  
MMI C44 H441 SING N N 94  
MMI C44 H442 SING N N 95  
MMI C44 H443 SING N N 96  
MMI C43 H431 SING N N 97  
MMI C43 H432 SING N N 98  
MMI C43 H433 SING N N 99  
MMI N5  C51  SING N N 100 
MMI N5  HN5  SING N N 101 
MMI C51 C52  SING N N 102 
MMI C51 H511 SING N N 103 
MMI C51 H512 SING N N 104 
MMI C52 C57  DOUB Y N 105 
MMI C52 C53  SING Y N 106 
MMI C57 C56  SING Y N 107 
MMI C57 H57  SING N N 108 
MMI C56 C55  DOUB Y N 109 
MMI C56 H56  SING N N 110 
MMI C55 C54  SING Y N 111 
MMI C55 H55  SING N N 112 
MMI C54 C53  DOUB Y N 113 
MMI C54 H54  SING N N 114 
MMI C53 H53  SING N N 115 
# 
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 
MMI SMILES           ACDLabs              10.04 O=C(NCc1ccccc1)C(NC(=O)C(C)CC(O)C(NC(=O)C2NC(=O)C(NC(=O)OCCCCCCNC(=O)C2)C(C)C)CC(C)C)C(C)C 
MMI InChI            InChI                1.02b 
;InChI=1/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1/f/h39-44H
;
MMI InChIKey         InChI                1.02b QJAPFAZHNSZLJE-RQDZJMQODJ 
MMI SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccc2 
MMI SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)[CH]1CC(=O)NCCCCCCOC(=O)N[CH](C(C)C)C(=O)N1)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NCc2ccccc2 
MMI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)O)NC(=O)[C@@H]2CC(=O)NCCCCCCOC(=O)N[C@H](C(=O)N2)C(C)C 
MMI SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)O)NC(=O)C2CC(=O)NCCCCCCOC(=O)NC(C(=O)N2)C(C)C 
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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 
MMI "SYSTEMATIC NAME" ACDLabs              10.04 (4S,7S)-N-[(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-2-hydroxy-4-methyl-1-(2-methylpropyl)-5-oxopentyl]-4-(1-methylethyl)-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide 
MMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S,7S)-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-8-oxo-octan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide   
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