data_ZU5
# 
_chem_comp.id                                    ZU5 
_chem_comp.name                                  N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H52 N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-10 
_chem_comp.pdbx_modified_date                    2009-01-09 
_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                        628.799 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZU5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ZU5 
_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 
ZU5 C1   C1   C 0 1 N N N 16.153 -7.301 24.960 -6.351 4.593  -0.741 C1   ZU5 1  
ZU5 C2   C2   C 0 1 N N N 17.266 -7.713 23.962 -7.658 5.374  -0.892 C2   ZU5 2  
ZU5 C4   C4   C 0 1 N N N 17.565 -6.650 25.011 -6.603 5.835  0.116  C4   ZU5 3  
ZU5 C7   C7   C 0 1 N N N 15.094 -6.230 24.604 -6.417 3.251  -0.058 C7   ZU5 4  
ZU5 C9   C9   C 0 1 N N N 15.392 -5.053 23.693 -5.374 2.204  -0.351 C9   ZU5 5  
ZU5 C11  C11  C 0 1 N N N 14.379 -4.219 23.489 -5.671 0.946  0.467  C11  ZU5 6  
ZU5 C13  C13  C 0 1 N N R 14.537 -2.804 23.638 -4.611 -0.117 0.170  C13  ZU5 7  
ZU5 C15  C15  C 0 1 N N N 13.496 -1.705 23.870 -4.976 -1.417 0.891  C15  ZU5 8  
ZU5 C17  C17  C 0 1 N N S 13.553 -0.210 24.300 -6.270 -1.981 0.300  C17  ZU5 9  
ZU5 C19  C19  C 0 1 N N N 14.039 -0.150 25.754 -6.722 -3.234 1.086  C19  ZU5 10 
ZU5 C21  C21  C 0 1 N N N 13.476 1.170  26.287 -7.299 -4.121 -0.039 C21  ZU5 11 
ZU5 N23  N23  N 0 1 N N N 12.251 1.291  25.553 -6.615 -3.691 -1.265 N23  ZU5 12 
ZU5 C25  C25  C 0 1 N N N 12.285 0.502  24.409 -6.033 -2.490 -1.104 C25  ZU5 13 
ZU5 O28  O28  O 0 1 N N N 11.353 0.418  23.580 -5.410 -1.900 -1.961 O28  ZU5 14 
ZU5 O30  O30  O 0 1 N N N 13.968 -6.374 25.097 -7.306 3.016  0.725  O30  ZU5 15 
ZU5 N32  N32  N 0 1 N N N 15.375 -2.553 22.598 -3.305 0.350  0.639  N32  ZU5 16 
ZU5 C34  C34  C 0 1 N N N 16.650 -1.865 22.636 -2.177 -0.105 0.058  C34  ZU5 17 
ZU5 O36  O36  O 0 1 N N N 17.212 -1.727 23.713 -2.239 -0.971 -0.790 O36  ZU5 18 
ZU5 C38  C38  C 0 1 N N S 17.313 -1.266 21.400 -0.840 0.461  0.460  C38  ZU5 19 
ZU5 C40  C40  C 0 1 N N N 18.439 -2.100 20.734 -0.818 1.965  0.181  C40  ZU5 20 
ZU5 C42  C42  C 0 1 N N N 19.091 -2.120 19.366 0.491  2.561  0.704  C42  ZU5 21 
ZU5 C44  C44  C 0 1 N N N 18.056 -2.277 18.243 0.569  4.039  0.315  C44  ZU5 22 
ZU5 C46  C46  C 0 1 N N N 20.142 -3.248 19.310 0.537  2.432  2.228  C46  ZU5 23 
ZU5 N48  N48  N 0 1 N N N 17.821 0.089  21.629 0.220  -0.194 -0.310 N48  ZU5 24 
ZU5 C50  C50  C 0 1 N N N 16.966 1.104  21.778 1.473  -0.253 0.182  C50  ZU5 25 
ZU5 O52  O52  O 0 1 N N N 15.779 0.927  21.722 1.704  0.152  1.302  O52  ZU5 26 
ZU5 C54  C54  C 0 1 N N S 17.884 2.169  21.997 2.587  -0.820 -0.659 C54  ZU5 27 
ZU5 C56  C56  C 0 1 N N R 17.536 2.970  23.249 2.491  -2.347 -0.670 C56  ZU5 28 
ZU5 C58  C58  C 0 1 N N N 17.773 2.121  24.550 3.623  -2.924 -1.523 C58  ZU5 29 
ZU5 O60  O60  O 0 1 N N N 18.270 4.148  23.771 2.603  -2.841 0.667  O60  ZU5 30 
ZU5 C62  C62  C 0 1 N N N 17.812 5.542  24.075 1.731  -3.934 0.958  C62  ZU5 31 
ZU5 C64  C64  C 0 1 N N N 16.411 5.446  24.676 1.954  -5.051 -0.064 C64  ZU5 32 
ZU5 C66  C66  C 0 1 N N N 17.708 6.334  22.674 2.027  -4.463 2.363  C66  ZU5 33 
ZU5 C68  C68  C 0 1 N N N 19.008 6.332  24.571 0.278  -3.460 0.887  C68  ZU5 34 
ZU5 N70  N70  N 0 1 N N N 17.668 3.037  20.877 3.878  -0.416 -0.097 N70  ZU5 35 
ZU5 C72  C72  C 0 1 N N N 18.637 3.620  20.061 4.886  -0.053 -0.916 C72  ZU5 36 
ZU5 O74  O74  O 0 1 N N N 19.840 3.383  20.303 4.753  -0.144 -2.120 O74  ZU5 37 
ZU5 O76  O76  O 0 1 N N N 18.534 4.460  18.972 6.039  0.410  -0.399 O76  ZU5 38 
ZU5 C78  C78  C 0 1 N N N 19.501 5.081  18.109 7.081  0.782  -1.340 C78  ZU5 39 
ZU5 C80  C80  C 0 1 Y N N 20.238 6.195  18.810 8.288  1.274  -0.584 C80  ZU5 40 
ZU5 C82  C82  C 0 1 Y N N 21.491 6.022  19.315 9.274  0.383  -0.200 C82  ZU5 41 
ZU5 C83  C83  C 0 1 Y N N 22.261 7.077  20.013 10.381 0.834  0.493  C83  ZU5 42 
ZU5 C84  C84  C 0 1 Y N N 21.625 8.412  20.173 10.504 2.176  0.802  C84  ZU5 43 
ZU5 C85  C85  C 0 1 Y N N 20.272 8.595  19.627 9.519  3.067  0.418  C85  ZU5 44 
ZU5 C86  C86  C 0 1 Y N N 19.582 7.482  18.947 8.413  2.616  -0.279 C86  ZU5 45 
ZU5 H1   H1   H 0 1 N N N 15.471 -7.913 25.569 -5.620 4.676  -1.545 H1   ZU5 46 
ZU5 H2   H2   H 0 1 N N N 17.737 -8.691 23.782 -7.786 5.971  -1.795 H2   ZU5 47 
ZU5 H2A  H2A  H 0 1 N N N 17.353 -7.783 22.868 -8.566 4.918  -0.497 H2A  ZU5 48 
ZU5 H4   H4   H 0 1 N N N 17.874 -5.600 24.899 -6.816 5.682  1.173  H4   ZU5 49 
ZU5 H4A  H4A  H 0 1 N N N 18.335 -6.498 25.782 -6.037 6.735  -0.125 H4A  ZU5 50 
ZU5 H9   H9   H 0 1 N N N 16.208 -4.477 24.153 -5.393 1.960  -1.413 H9   ZU5 51 
ZU5 H11  H11  H 0 1 N N N 14.071 -4.375 22.445 -5.652 1.190  1.529  H11  ZU5 52 
ZU5 H13  H13  H 0 1 N N N 14.794 -2.677 24.700 -4.569 -0.297 -0.904 H13  ZU5 53 
ZU5 H15  H15  H 0 1 N N N 13.021 -1.635 22.880 -4.172 -2.141 0.763  H15  ZU5 54 
ZU5 H15A H15A H 0 0 N N N 13.141 -2.088 24.838 -5.119 -1.216 1.952  H15A ZU5 55 
ZU5 H17  H17  H 0 1 N N N 14.173 0.246  23.514 -7.054 -1.223 0.306  H17  ZU5 56 
ZU5 H19  H19  H 0 1 N N N 13.665 -1.006 26.335 -5.874 -3.718 1.570  H19  ZU5 57 
ZU5 H19A H19A H 0 0 N N N 15.135 -0.198 25.831 -7.492 -2.980 1.815  H19A ZU5 58 
ZU5 H21  H21  H 0 1 N N N 13.305 1.137  27.373 -7.087 -5.171 0.163  H21  ZU5 59 
ZU5 H21A H21A H 0 0 N N N 14.156 2.024  26.153 -8.373 -3.963 -0.132 H21A ZU5 60 
ZU5 HN23 HN23 H 0 0 N N N 11.478 1.864  25.826 -6.587 -4.208 -2.085 HN23 ZU5 61 
ZU5 HN32 HN32 H 0 0 N N N 15.077 -2.881 21.702 -3.251 0.988  1.368  HN32 ZU5 62 
ZU5 H38  H38  H 0 1 N N N 16.472 -1.259 20.691 -0.677 0.286  1.524  H38  ZU5 63 
ZU5 H40  H40  H 0 1 N N N 19.296 -1.879 21.387 -0.892 2.136  -0.893 H40  ZU5 64 
ZU5 H40A H40A H 0 0 N N N 17.834 -3.007 20.584 -1.660 2.440  0.684  H40A ZU5 65 
ZU5 H42  H42  H 0 1 N N N 19.590 -1.153 19.207 1.334  2.026  0.268  H42  ZU5 66 
ZU5 H44  H44  H 0 1 N N N 17.046 -2.315 18.677 -0.275 4.575  0.752  H44  ZU5 67 
ZU5 H44A H44A H 0 0 N N N 18.128 -1.421 17.556 1.501  4.464  0.688  H44A ZU5 68 
ZU5 H44B H44B H 0 0 N N N 18.252 -3.208 17.691 0.535  4.132  -0.770 H44B ZU5 69 
ZU5 H46  H46  H 0 1 N N N 20.392 -3.465 18.261 0.482  1.379  2.505  H46  ZU5 70 
ZU5 H46A H46A H 0 0 N N N 21.049 -2.931 19.845 1.469  2.857  2.600  H46A ZU5 71 
ZU5 H46B H46B H 0 0 N N N 19.734 -4.153 19.784 -0.306 2.967  2.664  H46B ZU5 72 
ZU5 HN48 HN48 H 0 0 N N N 18.806 0.254  21.674 0.019  -0.586 -1.174 HN48 ZU5 73 
ZU5 H54  H54  H 0 1 N N N 18.909 1.787  22.112 2.501  -0.444 -1.679 H54  ZU5 74 
ZU5 H56  H56  H 0 1 N N N 16.558 3.273  22.846 1.531  -2.648 -1.088 H56  ZU5 75 
ZU5 H58  H58  H 0 1 N N N 17.828 1.054  24.287 4.580  -2.720 -1.043 H58  ZU5 76 
ZU5 H58A H58A H 0 0 N N N 18.716 2.431  25.023 3.489  -4.001 -1.624 H58A ZU5 77 
ZU5 H58B H58B H 0 0 N N N 16.940 2.283  25.250 3.605  -2.461 -2.510 H58B ZU5 78 
ZU5 H64  H64  H 0 1 N N N 16.483 5.423  25.773 2.996  -5.369 -0.033 H64  ZU5 79 
ZU5 H64A H64A H 0 0 N N N 15.819 6.319  24.366 1.308  -5.896 0.174  H64A ZU5 80 
ZU5 H64B H64B H 0 0 N N N 15.922 4.526  24.321 1.717  -4.682 -1.062 H64B ZU5 81 
ZU5 H66  H66  H 0 1 N N N 17.684 7.417  22.865 1.868  -3.667 3.091  H66  ZU5 82 
ZU5 H66A H66A H 0 0 N N N 18.581 6.091  22.050 1.361  -5.297 2.585  H66A ZU5 83 
ZU5 H66B H66B H 0 0 N N N 16.788 6.034  22.151 3.062  -4.800 2.414  H66B ZU5 84 
ZU5 H68  H68  H 0 1 N N N 19.695 6.523  23.733 0.027  -3.211 -0.144 H68  ZU5 85 
ZU5 H68A H68A H 0 0 N N N 18.666 7.290  24.991 -0.381 -4.254 1.239  H68A ZU5 86 
ZU5 H68B H68B H 0 0 N N N 19.531 5.756  25.349 0.152  -2.579 1.515  H68B ZU5 87 
ZU5 HN70 HN70 H 0 0 N N N 16.716 3.248  20.656 4.008  -0.409 0.864  HN70 ZU5 88 
ZU5 H78  H78  H 0 1 N N N 20.229 4.321  17.790 7.356  -0.086 -1.939 H78  ZU5 89 
ZU5 H78A H78A H 0 0 N N N 18.969 5.509  17.247 6.714  1.573  -1.993 H78A ZU5 90 
ZU5 H82  H82  H 0 1 N N N 21.953 5.053  19.199 9.178  -0.665 -0.442 H82  ZU5 91 
ZU5 H83  H83  H 0 1 N N N 23.253 6.883  20.394 11.151 0.139  0.793  H83  ZU5 92 
ZU5 H84  H84  H 0 1 N N N 22.139 9.219  20.673 11.369 2.528  1.345  H84  ZU5 93 
ZU5 H85  H85  H 0 1 N N N 19.780 9.551  19.724 9.614  4.115  0.660  H85  ZU5 94 
ZU5 H86  H86  H 0 1 N N N 18.588 7.625  18.551 7.646  3.312  -0.582 H86  ZU5 95 
ZU5 H9A  H9A  H 0 1 N N N 15.639 -5.481 22.710 -4.389 2.588  -0.083 H9A  ZU5 96 
ZU5 H11A H11A H 0 0 N N N 13.683 -4.475 24.301 -6.655 0.562  0.200  H11A ZU5 97 
# 
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 
ZU5 C1  C2   SING N N 1  
ZU5 C1  C4   SING N N 2  
ZU5 C1  C7   SING N N 3  
ZU5 C2  C4   SING N N 4  
ZU5 C7  C9   SING N N 5  
ZU5 C7  O30  DOUB N N 6  
ZU5 C9  C11  SING N N 7  
ZU5 C11 C13  SING N N 8  
ZU5 C13 C15  SING N N 9  
ZU5 C13 N32  SING N N 10 
ZU5 C15 C17  SING N N 11 
ZU5 C17 C19  SING N N 12 
ZU5 C17 C25  SING N N 13 
ZU5 C19 C21  SING N N 14 
ZU5 C21 N23  SING N N 15 
ZU5 N23 C25  SING N N 16 
ZU5 C25 O28  DOUB N N 17 
ZU5 N32 C34  SING N N 18 
ZU5 C34 O36  DOUB N N 19 
ZU5 C34 C38  SING N N 20 
ZU5 C38 C40  SING N N 21 
ZU5 C38 N48  SING N N 22 
ZU5 C40 C42  SING N N 23 
ZU5 C42 C44  SING N N 24 
ZU5 C42 C46  SING N N 25 
ZU5 N48 C50  SING N N 26 
ZU5 C50 O52  DOUB N N 27 
ZU5 C50 C54  SING N N 28 
ZU5 C54 C56  SING N N 29 
ZU5 C54 N70  SING N N 30 
ZU5 C56 C58  SING N N 31 
ZU5 C56 O60  SING N N 32 
ZU5 O60 C62  SING N N 33 
ZU5 C62 C64  SING N N 34 
ZU5 C62 C66  SING N N 35 
ZU5 C62 C68  SING N N 36 
ZU5 N70 C72  SING N N 37 
ZU5 C72 O74  DOUB N N 38 
ZU5 C72 O76  SING N N 39 
ZU5 O76 C78  SING N N 40 
ZU5 C78 C80  SING N N 41 
ZU5 C80 C82  DOUB N N 42 
ZU5 C80 C86  SING N N 43 
ZU5 C82 C83  SING N N 44 
ZU5 C83 C84  DOUB N N 45 
ZU5 C84 C85  SING N N 46 
ZU5 C85 C86  DOUB N N 47 
ZU5 C1  H1   SING N N 48 
ZU5 C2  H2   SING N N 49 
ZU5 C2  H2A  SING N N 50 
ZU5 C4  H4   SING N N 51 
ZU5 C4  H4A  SING N N 52 
ZU5 C9  H9   SING N N 53 
ZU5 C11 H11  SING N N 54 
ZU5 C13 H13  SING N N 55 
ZU5 C15 H15  SING N N 56 
ZU5 C15 H15A SING N N 57 
ZU5 C17 H17  SING N N 58 
ZU5 C19 H19  SING N N 59 
ZU5 C19 H19A SING N N 60 
ZU5 C21 H21  SING N N 61 
ZU5 C21 H21A SING N N 62 
ZU5 N23 HN23 SING N N 63 
ZU5 N32 HN32 SING N N 64 
ZU5 C38 H38  SING N N 65 
ZU5 C40 H40  SING N N 66 
ZU5 C40 H40A SING N N 67 
ZU5 C42 H42  SING N N 68 
ZU5 C44 H44  SING N N 69 
ZU5 C44 H44A SING N N 70 
ZU5 C44 H44B SING N N 71 
ZU5 C46 H46  SING N N 72 
ZU5 C46 H46A SING N N 73 
ZU5 C46 H46B SING N N 74 
ZU5 N48 HN48 SING N N 75 
ZU5 C54 H54  SING N N 76 
ZU5 C56 H56  SING N N 77 
ZU5 C58 H58  SING N N 78 
ZU5 C58 H58A SING N N 79 
ZU5 C58 H58B SING N N 80 
ZU5 C64 H64  SING N N 81 
ZU5 C64 H64A SING N N 82 
ZU5 C64 H64B SING N N 83 
ZU5 C66 H66  SING N N 84 
ZU5 C66 H66A SING N N 85 
ZU5 C66 H66B SING N N 86 
ZU5 C68 H68  SING N N 87 
ZU5 C68 H68A SING N N 88 
ZU5 C68 H68B SING Y N 89 
ZU5 N70 HN70 SING Y N 90 
ZU5 C78 H78  SING Y N 91 
ZU5 C78 H78A SING N N 92 
ZU5 C82 H82  SING Y N 93 
ZU5 C83 H83  SING N N 94 
ZU5 C84 H84  SING Y N 95 
ZU5 C85 H85  SING N N 96 
ZU5 C86 H86  SING Y N 97 
ZU5 C9  H9A  SING N N 98 
ZU5 C11 H11A SING N N 99 
# 
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 
ZU5 SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C3CC3)CC(C)C)C(OC(C)(C)C)C 
ZU5 InChI            InChI                1.02b 
;InChI=1/C34H52N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,21-22,24-27,29H,12-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t22-,25+,26-,27+,29+/m1/s1/f/h35-38H
;
ZU5 InChIKey         InChI                1.02b QIMPWBPEAHOISN-XCMADTKMDO 
ZU5 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CCC(=O)C2CC2)C[C@@H]3CCNC3=O 
ZU5 SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)[CH](C)OC(C)(C)C)C(=O)N[CH](CCC(=O)C2CC2)C[CH]3CCNC3=O 
ZU5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@H](CCC(=O)C1CC1)C[C@@H]2CCNC2=O)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc3ccccc3 
ZU5 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC(CCC(=O)C1CC1)CC2CCNC2=O)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc3ccccc3 
# 
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 
ZU5 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide                                                                     
ZU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S,3R)-1-[[(2S)-1-[[(2R)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxo-butan-2-yl]carbamate" 
# 
