data_5NH
# 
_chem_comp.id                                    5NH 
_chem_comp.name                                  
"1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H58 N6 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-23 
_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                        738.913 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5NH 
_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        2F9U 
_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 
5NH C1   C1   C 0 1 N N N 192.385 -10.445 48.962 1.714   -2.560 0.096  C1   5NH 1   
5NH O2   O2   O 0 1 N N N 192.901 -11.541 49.198 1.736   -2.069 1.207  O2   5NH 2   
5NH O3   O3   O 0 1 N N N 191.116 -10.049 49.068 0.686   -3.348 -0.271 O3   5NH 3   
5NH C4   C4   C 0 1 N N N 190.066 -10.901 49.547 -0.446  -3.526 0.620  C4   5NH 4   
5NH C5   C5   C 0 1 N N N 190.242 -10.888 51.096 -1.056  -2.162 0.949  C5   5NH 5   
5NH C6   C6   C 0 1 N N N 188.760 -10.185 49.129 -1.498  -4.404 -0.062 C6   5NH 6   
5NH C7   C7   C 0 1 N N N 190.116 -12.308 48.879 0.021   -4.201 1.911  C7   5NH 7   
5NH N8   N8   N 0 1 N N N 193.062 -9.395  48.519 2.719   -2.316 -0.769 N8   5NH 8   
5NH C9   C9   C 0 1 N N S 194.510 -9.377  48.416 3.827   -1.443 -0.376 C9   5NH 9   
5NH C10  C10  C 0 1 N N N 194.930 -8.754  47.078 5.010   -2.296 0.087  C10  5NH 10  
5NH C11  C11  C 0 1 N N N 196.437 -8.479  47.024 4.613   -3.082 1.338  C11  5NH 11  
5NH C12  C12  C 0 1 N N N 196.863 -7.857  45.704 5.795   -3.936 1.801  C12  5NH 12  
5NH C13  C13  C 0 1 N N N 196.437 -8.734  44.524 6.186   -4.911 0.689  C13  5NH 13  
5NH C14  C14  C 0 1 N N N 194.937 -9.039  44.561 6.583   -4.126 -0.563 C14  5NH 14  
5NH C15  C15  C 0 1 N N N 194.540 -9.646  45.904 5.400   -3.272 -1.025 C15  5NH 15  
5NH C16  C16  C 0 1 N N N 195.113 -8.528  49.536 4.246   -0.601 -1.554 C16  5NH 16  
5NH O17  O17  O 0 1 N N N 195.042 -7.294  49.488 3.962   -0.951 -2.680 O17  5NH 17  
5NH C18  C18  C 0 1 N N N 197.243 -7.495  51.224 4.030   1.473  0.719  C18  5NH 18  
5NH O19  O19  O 0 1 N N N 197.969 -7.759  50.259 4.054   1.482  1.931  O19  5NH 19  
5NH N20  N20  N 0 1 N N N 195.629 -9.165  50.599 4.936   0.539  -1.357 N20  5NH 20  
5NH C21  C21  C 0 1 N N S 196.257 -8.521  51.757 5.282   1.150  -0.056 C21  5NH 21  
5NH C22  C22  C 0 1 N N S 196.788 -9.702  52.598 6.054   2.460  -0.408 C22  5NH 22  
5NH C23  C23  C 0 1 N N N 195.607 -10.420 53.257 7.426   1.953  -0.951 C23  5NH 23  
5NH C24  C24  C 0 1 N N N 194.876 -11.018 52.059 7.069   1.246  -2.279 C24  5NH 24  
5NH C25  C25  C 0 1 N N R 195.756 -10.632 50.862 5.525   1.419  -2.410 C25  5NH 25  
5NH C26  C26  C 0 1 N N N 197.129 -10.680 51.487 5.316   2.844  -1.741 C26  5NH 26  
5NH N27  N27  N 0 1 N N N 197.172 -6.290  51.775 2.886   1.752  0.065  N27  5NH 27  
5NH C28  C28  C 0 1 N N S 198.032 -5.203  51.344 1.701   2.182  0.812  C28  5NH 28  
5NH C29  C29  C 0 1 N N N 197.195 -4.166  50.577 1.665   3.710  0.875  C29  5NH 29  
5NH C30  C30  C 0 1 N N N 197.455 -4.149  49.072 2.901   4.220  1.619  C30  5NH 30  
5NH C31  C31  C 0 1 N N N 196.185 -4.395  48.252 2.806   5.738  1.785  C31  5NH 31  
5NH C32  C32  C 0 1 N N N 196.337 -4.003  46.794 4.095   6.263  2.421  C32  5NH 32  
5NH O33  O33  O 0 1 N N N 199.167 -5.676  53.555 0.526   1.269  -1.014 O33  5NH 33  
5NH C34  C34  C 0 1 N N N 198.780 -4.637  52.563 0.461   1.678  0.120  C34  5NH 34  
5NH O35  O35  O 0 1 N N N 199.818 -2.894  51.456 -0.912  2.095  1.977  O35  5NH 35  
5NH N36  N36  N 0 1 N N N 201.185 -4.608  51.875 -1.956  1.233  0.218  N36  5NH 36  
5NH C37  C37  C 0 1 N N N 202.425 -3.903  51.590 -3.241  1.239  0.922  C37  5NH 37  
5NH C38  C38  C 0 1 N N N 202.872 -3.859  50.145 -4.312  0.689  0.016  C38  5NH 38  
5NH O39  O39  O 0 1 N N N 202.124 -4.194  49.226 -4.031  0.328  -1.107 O39  5NH 39  
5NH C40  C40  C 0 1 N N N 200.005 -4.011  51.926 -0.847  1.684  0.837  C40  5NH 40  
5NH N41  N41  N 0 1 N N N 204.103 -3.410  49.947 -5.584  0.599  0.454  N41  5NH 41  
5NH C42  C42  C 0 1 N N S 204.681 -3.330  48.621 -6.626  0.064  -0.426 C42  5NH 42  
5NH C43  C43  C 0 1 Y N N 204.427 -2.021  47.952 -7.747  -0.501 0.407  C43  5NH 43  
5NH C44  C44  C 0 1 Y N N 204.193 -1.970  46.587 -8.244  0.220  1.477  C44  5NH 44  
5NH C45  C45  C 0 1 Y N N 204.051 -0.755  45.947 -9.275  -0.297 2.239  C45  5NH 45  
5NH C46  C46  C 0 1 Y N N 204.142 0.429   46.686 -9.803  -1.538 1.937  C46  5NH 46  
5NH C47  C47  C 0 1 Y N N 204.369 0.379   48.054 -9.302  -2.261 0.871  C47  5NH 47  
5NH C48  C48  C 0 1 Y N N 204.506 -0.842  48.676 -8.274  -1.743 0.106  C48  5NH 48  
5NH C49  C49  C 0 1 N N N 206.206 -3.314  48.752 -7.158  1.168  -1.303 C49  5NH 49  
5NH O50  O50  O 0 1 N N N 206.748 -2.772  49.724 -7.102  2.320  -0.928 O50  5NH 50  
5NH N51  N51  N 0 1 N N N 206.917 -3.908  47.777 -7.697  0.876  -2.503 N51  5NH 51  
5NH C52  C52  C 0 1 N N N 208.398 -3.833  47.845 -8.102  1.955  -3.407 C52  5NH 52  
5NH C53  C53  C 0 1 N N N 206.289 -4.638  46.623 -7.879  -0.522 -2.903 C53  5NH 53  
5NH H51  1H5  H 0 1 N N N 189.769 -11.783 51.526 -1.287  -1.635 0.023  H51  5NH 54  
5NH H52  2H5  H 0 1 N N N 189.767 -9.987  51.511 -1.970  -2.302 1.525  H52  5NH 55  
5NH H53  3H5  H 0 1 N N N 191.314 -10.885 51.344 -0.345  -1.578 1.532  H53  5NH 56  
5NH H61  1H6  H 0 1 N N N 188.213 -10.812 48.410 -1.064  -5.376 -0.296 H61  5NH 57  
5NH H62  2H6  H 0 1 N N N 189.005 -9.219  48.663 -2.349  -4.537 0.607  H62  5NH 58  
5NH H63  3H6  H 0 1 N N N 188.134 -10.015 50.017 -1.832  -3.923 -0.982 H63  5NH 59  
5NH H71  1H7  H 0 1 N N N 189.230 -12.887 49.178 0.771   -3.576 2.396  H71  5NH 60  
5NH H72  2H7  H 0 1 N N N 191.025 -12.835 49.203 -0.829  -4.334 2.580  H72  5NH 61  
5NH H73  3H7  H 0 1 N N N 190.128 -12.195 47.785 0.456   -5.173 1.676  H73  5NH 62  
5NH HN8  HN8  H 0 1 N N N 192.553 -8.579  48.244 2.707   -2.718 -1.651 HN8  5NH 63  
5NH H9   H9   H 0 1 N N N 194.870 -10.414 48.491 3.507   -0.793 0.439  H9   5NH 64  
5NH H10  H10  H 0 1 N N N 194.395 -7.796  46.999 5.857   -1.650 0.317  H10  5NH 65  
5NH H111 1H11 H 0 0 N N N 196.960 -9.441  47.129 4.334   -2.387 2.130  H111 5NH 66  
5NH H112 2H11 H 0 0 N N N 196.695 -7.785  47.837 3.766   -3.728 1.108  H112 5NH 67  
5NH H121 1H12 H 0 0 N N N 197.959 -7.764  45.696 6.642   -3.289 2.031  H121 5NH 68  
5NH H122 2H12 H 0 0 N N N 196.390 -6.869  45.605 5.512   -4.495 2.693  H122 5NH 69  
5NH H131 1H13 H 0 0 N N N 196.984 -9.686  44.586 7.028   -5.519 1.019  H131 5NH 70  
5NH H132 2H13 H 0 0 N N N 196.667 -8.204  43.588 5.339   -5.558 0.459  H132 5NH 71  
5NH H141 1H14 H 0 0 N N N 194.704 -9.761  43.764 7.430   -3.479 -0.332 H141 5NH 72  
5NH H142 2H14 H 0 0 N N N 194.377 -8.104  44.410 6.861   -4.821 -1.355 H142 5NH 73  
5NH H151 1H15 H 0 0 N N N 193.446 -9.760  45.914 4.553   -3.919 -1.255 H151 5NH 74  
5NH H152 2H15 H 0 0 N N N 195.050 -10.614 46.015 5.683   -2.712 -1.917 H152 5NH 75  
5NH H21  H21  H 0 1 N N N 195.621 -7.925  52.428 5.919   0.479  0.519  H21  5NH 76  
5NH H22  H22  H 0 1 N N N 197.555 -9.402  53.327 6.093   3.224  0.369  H22  5NH 77  
5NH H231 1H23 H 0 0 N N N 194.976 -9.755  53.865 8.098   2.792  -1.134 H231 5NH 78  
5NH H232 2H23 H 0 0 N N N 195.940 -11.195 53.963 7.877   1.248  -0.252 H232 5NH 79  
5NH H241 1H24 H 0 0 N N N 193.845 -10.645 51.964 7.578   1.725  -3.115 H241 5NH 80  
5NH H242 2H24 H 0 0 N N N 194.781 -12.110 52.151 7.330   0.188  -2.229 H242 5NH 81  
5NH H25  H25  H 0 1 N N N 195.536 -11.241 49.973 5.119   1.300  -3.415 H25  5NH 82  
5NH H261 1H26 H 0 0 N N N 197.526 -11.664 51.776 4.262   3.079  -1.594 H261 5NH 83  
5NH H262 2H26 H 0 0 N N N 197.948 -10.361 50.826 5.837   3.633  -2.283 H262 5NH 84  
5NH H27  H27  H 0 1 N N N 196.509 -6.127  52.506 2.846   1.669  -0.901 H27  5NH 85  
5NH H28  H28  H 0 1 N N N 198.804 -5.552  50.643 1.743   1.778  1.823  H28  5NH 86  
5NH H291 1H29 H 0 0 N N N 197.478 -3.176  50.963 0.766   4.031  1.401  H291 5NH 87  
5NH H292 2H29 H 0 0 N N N 196.132 -4.402  50.736 1.657   4.116  -0.137 H292 5NH 88  
5NH H301 1H30 H 0 0 N N N 198.162 -4.960  48.845 3.796   3.972  1.049  H301 5NH 89  
5NH H302 2H30 H 0 0 N N N 197.859 -3.163  48.800 2.953   3.750  2.601  H302 5NH 90  
5NH H311 1H31 H 0 0 N N N 195.387 -3.771  48.681 1.959   5.982  2.426  H311 5NH 91  
5NH H312 2H31 H 0 0 N N N 195.945 -5.468  48.299 2.668   6.202  0.808  H312 5NH 92  
5NH H321 1H32 H 0 0 N N N 195.480 -4.386  46.220 4.189   5.866  3.432  H321 5NH 93  
5NH H322 2H32 H 0 0 N N N 197.267 -4.432  46.394 4.950   5.944  1.825  H322 5NH 94  
5NH H323 3H32 H 0 0 N N N 196.374 -2.907  46.710 4.064   7.351  2.460  H323 5NH 95  
5NH H36  H36  H 0 1 N N N 201.226 -5.593  52.041 -1.904  0.905  -0.693 H36  5NH 96  
5NH H371 1H37 H 0 0 N N N 203.208 -4.466  52.120 -3.168  0.620  1.816  H371 5NH 97  
5NH H372 2H37 H 0 0 N N N 202.287 -2.862  51.917 -3.495  2.260  1.207  H372 5NH 98  
5NH H41  H41  H 0 1 N N N 204.647 -3.119  50.734 -5.809  0.888  1.352  H41  5NH 99  
5NH H42  H42  H 0 1 N N N 204.249 -4.173  48.062 -6.204  -0.724 -1.051 H42  5NH 100 
5NH H44  H44  H 0 1 N N N 204.121 -2.887  46.020 -7.832  1.190  1.712  H44  5NH 101 
5NH H45  H45  H 0 1 N N N 203.871 -0.719  44.883 -9.667  0.269  3.071  H45  5NH 102 
5NH H46  H46  H 0 1 N N N 204.035 1.383   46.191 -10.607 -1.943 2.534  H46  5NH 103 
5NH H47  H47  H 0 1 N N N 204.438 1.292   48.627 -9.715  -3.231 0.635  H47  5NH 104 
5NH H48  H48  H 0 1 N N N 204.677 -0.881  49.742 -7.883  -2.308 -0.727 H48  5NH 105 
5NH H521 1H52 H 0 0 N N N 208.785 -4.712  48.382 -7.891  2.918  -2.941 H521 5NH 106 
5NH H522 2H52 H 0 0 N N N 208.695 -2.917  48.378 -7.546  1.874  -4.341 H522 5NH 107 
5NH H523 3H52 H 0 0 N N N 208.812 -3.814  46.826 -9.170  1.876  -3.612 H523 5NH 108 
5NH H531 1H53 H 0 0 N N N 205.320 -5.053  46.936 -7.452  -1.176 -2.143 H531 5NH 109 
5NH H532 2H53 H 0 0 N N N 206.952 -5.455  46.302 -8.943  -0.734 -3.009 H532 5NH 110 
5NH H533 3H53 H 0 0 N N N 206.136 -3.940  45.787 -7.377  -0.695 -3.855 H533 5NH 111 
# 
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 
5NH C1  O2   DOUB N N 1   
5NH C1  O3   SING N N 2   
5NH C1  N8   SING N N 3   
5NH O3  C4   SING N N 4   
5NH C4  C5   SING N N 5   
5NH C4  C6   SING N N 6   
5NH C4  C7   SING N N 7   
5NH C5  H51  SING N N 8   
5NH C5  H52  SING N N 9   
5NH C5  H53  SING N N 10  
5NH C6  H61  SING N N 11  
5NH C6  H62  SING N N 12  
5NH C6  H63  SING N N 13  
5NH C7  H71  SING N N 14  
5NH C7  H72  SING N N 15  
5NH C7  H73  SING N N 16  
5NH N8  C9   SING N N 17  
5NH N8  HN8  SING N N 18  
5NH C9  C10  SING N N 19  
5NH C9  C16  SING N N 20  
5NH C9  H9   SING N N 21  
5NH C10 C11  SING N N 22  
5NH C10 C15  SING N N 23  
5NH C10 H10  SING N N 24  
5NH C11 C12  SING N N 25  
5NH C11 H111 SING N N 26  
5NH C11 H112 SING N N 27  
5NH C12 C13  SING N N 28  
5NH C12 H121 SING N N 29  
5NH C12 H122 SING N N 30  
5NH C13 C14  SING N N 31  
5NH C13 H131 SING N N 32  
5NH C13 H132 SING N N 33  
5NH C14 C15  SING N N 34  
5NH C14 H141 SING N N 35  
5NH C14 H142 SING N N 36  
5NH C15 H151 SING N N 37  
5NH C15 H152 SING N N 38  
5NH C16 O17  DOUB N N 39  
5NH C16 N20  SING N N 40  
5NH C18 O19  DOUB N N 41  
5NH C18 C21  SING N N 42  
5NH C18 N27  SING N N 43  
5NH N20 C21  SING N N 44  
5NH N20 C25  SING N N 45  
5NH C21 C22  SING N N 46  
5NH C21 H21  SING N N 47  
5NH C22 C23  SING N N 48  
5NH C22 C26  SING N N 49  
5NH C22 H22  SING N N 50  
5NH C23 C24  SING N N 51  
5NH C23 H231 SING N N 52  
5NH C23 H232 SING N N 53  
5NH C24 C25  SING N N 54  
5NH C24 H241 SING N N 55  
5NH C24 H242 SING N N 56  
5NH C25 C26  SING N N 57  
5NH C25 H25  SING N N 58  
5NH C26 H261 SING N N 59  
5NH C26 H262 SING N N 60  
5NH N27 C28  SING N N 61  
5NH N27 H27  SING N N 62  
5NH C28 C29  SING N N 63  
5NH C28 C34  SING N N 64  
5NH C28 H28  SING N N 65  
5NH C29 C30  SING N N 66  
5NH C29 H291 SING N N 67  
5NH C29 H292 SING N N 68  
5NH C30 C31  SING N N 69  
5NH C30 H301 SING N N 70  
5NH C30 H302 SING N N 71  
5NH C31 C32  SING N N 72  
5NH C31 H311 SING N N 73  
5NH C31 H312 SING N N 74  
5NH C32 H321 SING N N 75  
5NH C32 H322 SING N N 76  
5NH C32 H323 SING N N 77  
5NH O33 C34  DOUB N N 78  
5NH C34 C40  SING N N 79  
5NH O35 C40  DOUB N N 80  
5NH N36 C37  SING N N 81  
5NH N36 C40  SING N N 82  
5NH N36 H36  SING N N 83  
5NH C37 C38  SING N N 84  
5NH C37 H371 SING N N 85  
5NH C37 H372 SING N N 86  
5NH C38 O39  DOUB N N 87  
5NH C38 N41  SING N N 88  
5NH N41 C42  SING N N 89  
5NH N41 H41  SING N N 90  
5NH C42 C43  SING N N 91  
5NH C42 C49  SING N N 92  
5NH C42 H42  SING N N 93  
5NH C43 C44  SING Y N 94  
5NH C43 C48  DOUB Y N 95  
5NH C44 C45  DOUB Y N 96  
5NH C44 H44  SING N N 97  
5NH C45 C46  SING Y N 98  
5NH C45 H45  SING N N 99  
5NH C46 C47  DOUB Y N 100 
5NH C46 H46  SING N N 101 
5NH C47 C48  SING Y N 102 
5NH C47 H47  SING N N 103 
5NH C48 H48  SING N N 104 
5NH C49 O50  DOUB N N 105 
5NH C49 N51  SING N N 106 
5NH N51 C52  SING N N 107 
5NH N51 C53  SING N N 108 
5NH C52 H521 SING N N 109 
5NH C52 H522 SING N N 110 
5NH C52 H523 SING N N 111 
5NH C53 H531 SING N N 112 
5NH C53 H532 SING N N 113 
5NH C53 H533 SING N N 114 
# 
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 
5NH SMILES           ACDLabs              10.04 O=C(N2C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CCCC)C3CC2CC3)C(NC(=O)OC(C)(C)C)C4CCCCC4 
5NH InChI            InChI                1.02b 
;InChI=1/C39H58N6O8/c1-7-8-19-28(33(47)35(49)40-23-29(46)42-30(36(50)44(5)6)24-15-11-9-12-16-24)41-34(48)32-26-20-21-27(22-26)45(32)37(51)31(25-17-13-10-14-18-25)43-38(52)53-39(2,3)4/h9,11-12,15-16,25-28,30-32H,7-8,10,13-14,17-23H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27+,28-,30-,31-,32-/m0/s1/f/h40-43H
;
5NH InChIKey         InChI                1.02b YGRWTFVDMXHDOB-RSSFAFDWDN 
5NH SMILES_CANONICAL CACTVS               3.341 CCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c4ccccc4 
5NH SMILES           CACTVS               3.341 CCCC[CH](NC(=O)[CH]1[CH]2CC[CH](C2)N1C(=O)[CH](NC(=O)OC(C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[CH](C(=O)N(C)C)c4ccccc4 
5NH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)N(C)C)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H](C4CCCCC4)NC(=O)OC(C)(C)C 
5NH SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)NC(=O)C2C3CCC(C3)N2C(=O)C(C4CCCCC4)NC(=O)OC(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 
5NH "SYSTEMATIC NAME" ACDLabs              10.04 
"tert-butyl {(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-{[(1S)-1-{[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}pentyl]carbamoyl}-2-azabicyclo[2.2.1]hept-2-yl]-2-oxoethyl}carbamate"         
5NH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"tert-butyl N-[(1S)-1-cyclohexyl-2-[(1S,4R,6S)-6-[[(3S)-1-[[2-[[(1S)-2-dimethylamino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-1,2-dioxo-heptan-3-yl]carbamoyl]-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxo-ethyl]carbamate" 
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