data_U0E
# 
_chem_comp.id                                    U0E 
_chem_comp.name                                  "N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H52 N8 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        596.762 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U0E 
_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        1A9M 
_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 
U0E C1   C1   C 0 1 N N N 45.510 23.002 66.258 2.648  -2.661 4.652   C1   U0E 1  
U0E C2   C2   C 0 1 N N N 44.710 22.276 65.633 1.454  -1.743 4.681   C2   U0E 2  
U0E C3   C3   C 0 1 N N S 44.359 19.976 64.747 0.425  0.412  5.162   C3   U0E 3  
U0E C4   C4   C 0 1 N N N 45.332 19.284 63.824 0.491  1.291  6.413   C4   U0E 4  
U0E C5   C5   C 0 1 N N N 45.959 19.985 62.647 0.487  0.405  7.660   C5   U0E 5  
U0E C6   C6   C 0 1 N N N 45.163 21.190 62.183 0.553  1.284  8.910   C6   U0E 6  
U0E C7   C7   C 0 1 N N N 45.732 21.766 60.907 0.549  0.398  10.158  C7   U0E 7  
U0E C8   C8   C 0 1 N N N 47.214 22.115 61.083 -0.732 -0.435 10.187  C8   U0E 8  
U0E C9   C9   C 0 1 N N N 48.057 20.985 61.711 -0.798 -1.314 8.937   C9   U0E 9  
U0E C10  C10  C 0 1 N N N 47.385 20.404 62.928 -0.795 -0.428 7.690   C10  U0E 10 
U0E C11  C11  C 0 1 N N S 43.638 18.884 65.608 0.428  1.298  3.915   C11  U0E 11 
U0E C12  C12  C 0 1 N N N 42.796 19.505 66.706 0.375  0.419  2.664   C12  U0E 12 
U0E C13  C13  C 0 1 N N S 41.460 18.801 66.866 0.211  1.303  1.426   C13  U0E 13 
U0E C14  C14  C 0 1 N N N 40.536 19.613 67.836 1.468  2.154  1.238   C14  U0E 14 
U0E C15  C15  C 0 1 N N N 39.994 20.878 67.199 2.668  1.242  0.972   C15  U0E 15 
U0E C16  C16  C 0 1 N N N 39.425 18.755 68.389 1.272  3.097  0.049   C16  U0E 16 
U0E C17  C17  C 0 1 N N N 40.839 18.580 65.480 0.007  0.433  0.212   C17  U0E 17 
U0E C18  C18  C 0 1 N N S 39.380 17.115 64.265 -0.863 0.069  -2.034  C18  U0E 18 
U0E C19  C19  C 0 1 N N N 39.962 16.789 62.868 -2.111 -0.803 -1.894  C19  U0E 19 
U0E C20  C20  C 0 1 N N N 40.038 15.326 62.481 -1.966 -1.708 -0.669  C20  U0E 20 
U0E C21  C21  C 0 1 N N N 38.729 14.796 61.971 -3.196 -2.568 -0.531  C21  U0E 21 
U0E C22  C22  C 0 1 N N N 38.397 16.071 64.757 -1.005 0.960  -3.240  C22  U0E 22 
U0E C23  C23  C 0 1 N N S 36.078 15.388 64.762 -1.301 1.284  -5.637  C23  U0E 23 
U0E C24  C24  C 0 1 N N N 35.167 15.245 63.567 -2.759 1.592  -5.864  C24  U0E 24 
U0E C25  C25  C 0 1 N N N 35.338 16.059 65.914 -0.733 0.573  -6.867  C25  U0E 25 
U0E C26  C26  C 0 1 N N N 35.992 15.858 67.259 0.746  0.260  -6.636  C26  U0E 26 
U0E C27  C27  C 0 1 N N N 35.950 17.128 68.077 1.314  -0.451 -7.866  C27  U0E 27 
U0E C28  C28  C 0 1 N N N 34.303 17.214 69.912 3.458  -1.392 -8.620  C28  U0E 28 
U0E N1   N1   N 0 1 N N N 45.062 20.979 65.566 1.587  -0.479 5.131   N1   U0E 29 
U0E N2   N2   N 0 1 N N N 40.435 17.341 65.234 -0.707 0.894  -0.833  N2   U0E 30 
U0E N3   N3   N 0 1 N N N 38.156 15.473 60.994 -3.291 -3.450 0.484   N3   U0E 31 
U0E N4   N4   N 0 1 N N N 37.164 16.221 64.306 -1.162 0.418  -4.464  N4   U0E 32 
U0E N5   N5   N 0 1 N N N 34.606 14.051 63.501 -3.701 0.699  -5.503  N5   U0E 33 
U0E N6   N6   N 0 1 N N N 35.503 16.876 69.442 2.731  -0.751 -7.645  N6   U0E 34 
U0E N7   N7   N 0 1 N N N 33.553 18.105 69.262 2.886  -1.734 -9.741  N7   U0E 35 
U0E N8   N8   N 0 1 N N N 33.854 16.666 71.036 4.788  -1.674 -8.413  N8   U0E 36 
U0E O1   O1   O 0 1 N N N 43.670 22.745 65.125 0.373  -2.140 4.300   O1   U0E 37 
U0E O2   O2   O 0 1 N N N 44.585 18.008 66.196 1.621  2.086  3.894   O2   U0E 38 
U0E O3   O3   O 0 1 N N N 40.761 19.494 64.631 0.485  -0.680 0.176   O3   U0E 39 
U0E O4   O4   O 0 1 N N N 38.218 13.806 62.473 -4.099 -2.468 -1.334  O4   U0E 40 
U0E O5   O5   O 0 1 N N N 38.732 15.197 65.557 -0.980 2.166  -3.110  O5   U0E 41 
U0E O6   O6   O 0 1 N N N 34.993 16.138 62.726 -3.084 2.645  -6.372  O6   U0E 42 
U0E H11A 1H1  H 0 0 N N N 45.218 24.076 66.313 3.039  -2.781 5.663   H11A U0E 43 
U0E H12  2H1  H 0 1 N N N 45.683 22.594 67.281 2.349  -3.634 4.261   H12  U0E 44 
U0E H13A 3H1  H 0 0 N N N 46.536 22.901 65.834 3.420  -2.234 4.013   H13A U0E 45 
U0E H3   H3   H 0 1 N N N 43.584 20.532 64.168 -0.488 -0.181 5.183   H3   U0E 46 
U0E H41  1H4  H 0 1 N N N 46.156 18.869 64.450 1.404  1.885  6.392   H41  U0E 47 
U0E H42  2H4  H 0 1 N N N 44.838 18.359 63.443 -0.373 1.955  6.436   H42  U0E 48 
U0E H5   H5   H 0 1 N N N 45.956 19.231 61.825 1.351  -0.258 7.636   H5   U0E 49 
U0E H61  1H6  H 0 1 N N N 44.079 20.948 62.075 1.467  1.878  8.889   H61  U0E 50 
U0E H62  2H6  H 0 1 N N N 45.087 21.963 62.982 -0.311 1.948  8.934   H62  U0E 51 
U0E H71  1H7  H 0 1 N N N 45.567 21.086 60.038 1.414  -0.265 10.134  H71  U0E 52 
U0E H72  2H7  H 0 1 N N N 45.141 22.641 60.549 0.596  1.024  11.049  H72  U0E 53 
U0E H81  1H8  H 0 1 N N N 47.656 22.440 60.112 -0.735 -1.067 11.076  H81  U0E 54 
U0E H82  2H8  H 0 1 N N N 47.326 23.057 61.667 -1.597 0.227  10.211  H82  U0E 55 
U0E H91  1H9  H 0 1 N N N 48.300 20.194 60.963 0.065  -1.978 8.913   H91  U0E 56 
U0E H92  2H9  H 0 1 N N N 49.092 21.329 61.942 -1.712 -1.908 8.958   H92  U0E 57 
U0E H101 1H10 H 0 0 N N N 47.436 21.107 63.791 -1.659 0.235  7.713   H101 U0E 58 
U0E H102 2H10 H 0 0 N N N 47.977 19.559 63.351 -0.841 -1.054 6.799   H102 U0E 59 
U0E H11  H11  H 0 1 N N N 42.969 18.314 64.921 -0.440 1.956  3.934   H11  U0E 60 
U0E H121 1H12 H 0 0 N N N 43.352 19.540 67.671 -0.469 -0.264 2.737   H121 U0E 61 
U0E H122 2H12 H 0 0 N N N 42.659 20.599 66.541 1.300  -0.152 2.583   H122 U0E 62 
U0E H13  H13  H 0 1 N N N 41.597 17.797 67.332 -0.652 1.954  1.556   H13  U0E 63 
U0E H14  H14  H 0 1 N N N 41.176 19.934 68.690 1.649  2.739  2.139   H14  U0E 64 
U0E H151 1H15 H 0 0 N N N 39.336 21.456 67.889 3.545  1.850  0.754   H151 U0E 65 
U0E H152 2H15 H 0 0 N N N 40.820 21.514 66.805 2.860  0.629  1.853   H152 U0E 66 
U0E H153 3H15 H 0 0 N N N 39.469 20.652 66.241 2.452  0.597  0.121   H153 U0E 67 
U0E H161 1H16 H 0 0 N N N 38.767 19.333 69.079 1.161  2.512  -0.863  H161 U0E 68 
U0E H162 2H16 H 0 0 N N N 38.837 18.273 67.573 0.376  3.699  0.206   H162 U0E 69 
U0E H163 3H16 H 0 0 N N N 39.824 17.836 68.879 2.138  3.753  -0.041  H163 U0E 70 
U0E H18  H18  H 0 1 N N N 38.801 18.060 64.150 0.013  -0.566 -2.154  H18  U0E 71 
U0E H191 1H19 H 0 0 N N N 39.397 17.351 62.088 -2.988 -0.167 -1.774  H191 U0E 72 
U0E H192 2H19 H 0 0 N N N 40.970 17.253 62.766 -2.227 -1.417 -2.787  H192 U0E 73 
U0E H201 1H20 H 0 0 N N N 40.856 15.148 61.745 -1.089 -2.345 -0.789  H201 U0E 74 
U0E H202 2H20 H 0 0 N N N 40.419 14.707 63.326 -1.850 -1.094 0.224   H202 U0E 75 
U0E H23  H23  H 0 1 N N N 36.437 14.401 65.138 -0.755 2.212  -5.470  H23  U0E 76 
U0E H251 1H25 H 0 0 N N N 35.191 17.144 65.707 -1.279 -0.355 -7.034  H251 U0E 77 
U0E H252 2H25 H 0 0 N N N 34.273 15.728 65.942 -0.836 1.217  -7.740  H252 U0E 78 
U0E H261 1H26 H 0 0 N N N 35.543 14.998 67.810 1.292  1.188  -6.469  H261 U0E 79 
U0E H262 2H26 H 0 0 N N N 37.031 15.469 67.156 0.850  -0.384 -5.764  H262 U0E 80 
U0E H271 1H27 H 0 0 N N N 36.933 17.654 68.061 0.768  -1.379 -8.033  H271 U0E 81 
U0E H272 2H27 H 0 0 N N N 35.326 17.909 67.582 1.211  0.193  -8.739  H272 U0E 82 
U0E HN1  HN1  H 0 1 N N N 45.872 20.753 66.143 2.451  -0.160 5.433   HN1  U0E 83 
U0E HN2  HN2  H 0 1 N N N 40.907 16.605 65.759 -1.118 1.771  -0.791  HN2  U0E 84 
U0E HN31 1HN3 H 0 0 N N N 38.582 16.299 60.575 -4.083 -4.003 0.572   HN31 U0E 85 
U0E HN32 2HN3 H 0 0 N N N 37.266 15.113 60.647 -2.569 -3.530 1.126   HN32 U0E 86 
U0E HN4  HN4  H 0 1 N N N 37.052 16.966 63.618 -1.183 -0.546 -4.568  HN4  U0E 87 
U0E HN51 1HN5 H 0 0 N N N 34.749 13.315 64.193 -4.639 0.897  -5.649  HN51 U0E 88 
U0E HN52 2HN5 H 0 0 N N N 33.990 13.954 62.693 -3.440 -0.142 -5.097  HN52 U0E 89 
U0E HN6  HN6  H 0 1 N N N 36.195 17.293 70.064 3.157  -0.496 -6.812  HN6  U0E 90 
U0E HN7  HN7  H 0 1 N N N 33.856 18.942 69.759 3.399  -2.187 -10.428 HN7  U0E 91 
U0E HN81 1HN8 H 0 0 N N N 32.935 16.924 71.395 5.300  -2.127 -9.101  HN81 U0E 92 
U0E HN82 2HN8 H 0 0 N N N 34.544 16.822 71.770 5.213  -1.419 -7.579  HN82 U0E 93 
U0E HO2  HO2  H 0 1 N N N 44.147 17.345 66.718 2.361  1.469  3.812   HO2  U0E 94 
# 
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 
U0E C1  C2   SING N N 1  
U0E C1  H11A SING N N 2  
U0E C1  H12  SING N N 3  
U0E C1  H13A SING N N 4  
U0E C2  N1   SING N N 5  
U0E C2  O1   DOUB N N 6  
U0E C3  C4   SING N N 7  
U0E C3  C11  SING N N 8  
U0E C3  N1   SING N N 9  
U0E C3  H3   SING N N 10 
U0E C4  C5   SING N N 11 
U0E C4  H41  SING N N 12 
U0E C4  H42  SING N N 13 
U0E C5  C6   SING N N 14 
U0E C5  C10  SING N N 15 
U0E C5  H5   SING N N 16 
U0E C6  C7   SING N N 17 
U0E C6  H61  SING N N 18 
U0E C6  H62  SING N N 19 
U0E C7  C8   SING N N 20 
U0E C7  H71  SING N N 21 
U0E C7  H72  SING N N 22 
U0E C8  C9   SING N N 23 
U0E C8  H81  SING N N 24 
U0E C8  H82  SING N N 25 
U0E C9  C10  SING N N 26 
U0E C9  H91  SING N N 27 
U0E C9  H92  SING N N 28 
U0E C10 H101 SING N N 29 
U0E C10 H102 SING N N 30 
U0E C11 C12  SING N N 31 
U0E C11 O2   SING N N 32 
U0E C11 H11  SING N N 33 
U0E C12 C13  SING N N 34 
U0E C12 H121 SING N N 35 
U0E C12 H122 SING N N 36 
U0E C13 C14  SING N N 37 
U0E C13 C17  SING N N 38 
U0E C13 H13  SING N N 39 
U0E C14 C15  SING N N 40 
U0E C14 C16  SING N N 41 
U0E C14 H14  SING N N 42 
U0E C15 H151 SING N N 43 
U0E C15 H152 SING N N 44 
U0E C15 H153 SING N N 45 
U0E C16 H161 SING N N 46 
U0E C16 H162 SING N N 47 
U0E C16 H163 SING N N 48 
U0E C17 N2   SING N N 49 
U0E C17 O3   DOUB N N 50 
U0E C18 C19  SING N N 51 
U0E C18 C22  SING N N 52 
U0E C18 N2   SING N N 53 
U0E C18 H18  SING N N 54 
U0E C19 C20  SING N N 55 
U0E C19 H191 SING N N 56 
U0E C19 H192 SING N N 57 
U0E C20 C21  SING N N 58 
U0E C20 H201 SING N N 59 
U0E C20 H202 SING N N 60 
U0E C21 N3   SING N N 61 
U0E C21 O4   DOUB N N 62 
U0E C22 N4   SING N N 63 
U0E C22 O5   DOUB N N 64 
U0E C23 C24  SING N N 65 
U0E C23 C25  SING N N 66 
U0E C23 N4   SING N N 67 
U0E C23 H23  SING N N 68 
U0E C24 N5   SING N N 69 
U0E C24 O6   DOUB N N 70 
U0E C25 C26  SING N N 71 
U0E C25 H251 SING N N 72 
U0E C25 H252 SING N N 73 
U0E C26 C27  SING N N 74 
U0E C26 H261 SING N N 75 
U0E C26 H262 SING N N 76 
U0E C27 N6   SING N N 77 
U0E C27 H271 SING N N 78 
U0E C27 H272 SING N N 79 
U0E C28 N6   SING N N 80 
U0E C28 N7   DOUB N N 81 
U0E C28 N8   SING N N 82 
U0E N1  HN1  SING N N 83 
U0E N2  HN2  SING N N 84 
U0E N3  HN31 SING N N 85 
U0E N3  HN32 SING N N 86 
U0E N4  HN4  SING N N 87 
U0E N5  HN51 SING N N 88 
U0E N5  HN52 SING N N 89 
U0E N6  HN6  SING N N 90 
U0E N7  HN7  SING N N 91 
U0E N8  HN81 SING N N 92 
U0E N8  HN82 SING N N 93 
U0E O2  HO2  SING N N 94 
# 
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 
U0E SMILES           ACDLabs              10.04 "O=C(N)C(NC(=O)C(NC(=O)C(C(C)C)CC(O)C(NC(=O)C)CC1CCCCC1)CCC(=O)N)CCCNC(=[N@H])N" 
U0E SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O" 
U0E SMILES           CACTVS               3.341 "CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(C)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O" 
U0E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N" 
U0E SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(CC(C(CC1CCCCC1)NC(=O)C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N" 
U0E InChI            InChI                1.03  
;InChI=1S/C28H52N8O6/c1-16(2)19(15-23(38)22(34-17(3)37)14-18-8-5-4-6-9-18)26(41)36-21(11-12-24(29)39)27(42)35-20(25(30)40)10-7-13-33-28(31)32/h16,18-23,38H,4-15H2,1-3H3,(H2,29,39)(H2,30,40)(H,34,37)(H,35,42)(H,36,41)(H4,31,32,33)/t19-,20-,21-,22-,23-/m0/s1
;
U0E InChIKey         InChI                1.03  XTOQWMLQBSGKOK-VUBDRERZSA-N 
# 
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 
U0E "SYSTEMATIC NAME" ACDLabs              10.04 "N~2~-[(2S,4S,5S)-5-(acetylamino)-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoyl]-L-glutaminyl-L-argininamide"                                          
U0E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S,4S,5S)-5-acetamido-6-cyclohexyl-4-hydroxy-2-propan-2-yl-hexanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxo-pentan-2-yl]pentanediamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U0E "Create component"  1999-07-08 PDBJ 
U0E "Modify descriptor" 2011-06-04 RCSB 
# 
