data_JH0
# 
_chem_comp.id                                    JH0 
_chem_comp.name                                  
"6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PHENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC ACID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZEPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C58 H85 N5 O10 Si" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-21 
_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                        1040.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JH0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XZ0 
_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 
JH0 O4   O4   O  0 1 N N N 22.299 -8.101  70.269 -3.838  4.313  4.441  O4   JH0 1   
JH0 C    C    C  0 1 N N N 23.178 -8.573  69.548 -3.474  5.488  4.528  C    JH0 2   
JH0 C12  C12  C  0 1 N N N 24.463 -9.126  70.173 -3.288  6.317  3.268  C12  JH0 3   
JH0 C13  C13  C  0 1 N N N 24.547 -8.971  71.698 -4.222  5.886  2.138  C13  JH0 4   
JH0 C14  C14  C  0 1 N N N 25.869 -9.565  72.218 -5.700  6.071  2.494  C14  JH0 5   
JH0 C15  C15  C  0 1 N N N 26.245 -9.085  73.633 -6.606  5.656  1.332  C15  JH0 6   
JH0 C16  C16  C  0 1 N N N 27.572 -8.308  73.715 -8.084  5.811  1.700  C16  JH0 7   
JH0 C17  C17  C  0 1 N N N 27.699 -7.473  75.007 -9.038  5.481  0.548  C17  JH0 8   
JH0 C18  C18  C  0 1 N N N 29.007 -6.655  75.116 -10.512 5.709  0.896  C18  JH0 9   
JH0 C19  C19  C  0 1 N N N 28.813 -5.156  74.861 -11.465 5.379  -0.258 C19  JH0 10  
JH0 C20  C20  C  0 1 N N N 30.068 -4.294  75.033 -12.937 5.626  0.080  C20  JH0 11  
JH0 C21  C21  C  0 1 N N N 29.705 -2.813  75.247 -13.886 5.305  -1.080 C21  JH0 12  
JH0 C22  C22  C  0 1 N N N 29.403 -2.051  73.948 -15.373 5.553  -0.808 C22  JH0 13  
JH0 C23  C23  C  0 1 N N N 28.001 -1.442  73.844 -16.316 5.298  -1.988 C23  JH0 14  
JH0 C24  C24  C  0 1 N N N 27.389 -1.492  72.422 -17.791 5.514  -1.645 C24  JH0 15  
JH0 C25  C25  C  0 1 N N N 25.939 -0.968  72.412 -18.692 5.159  -2.828 C25  JH0 16  
JH0 C26  C26  C  0 1 N N N 25.222 -0.918  71.057 -20.158 5.401  -2.505 C26  JH0 17  
JH0 N    N    N  0 1 N N N 23.035 -8.609  68.197 -3.217  6.113  5.716  N    JH0 18  
JH0 ON1  ON1  O  0 1 N N N 21.879 -8.025  67.662 -2.803  7.446  5.821  ON1  JH0 19  
JH0 C1   C1   C  0 1 N N N 23.932 -9.183  67.188 -3.341  5.472  7.007  C1   JH0 20  
JH0 C2   C2   C  0 1 N N N 23.095 -10.073 66.247 -2.029  5.449  7.786  C2   JH0 21  
JH0 C3   C3   C  0 1 N N N 22.845 -11.527 66.680 -0.921  4.676  7.062  C3   JH0 22  
JH0 C4   C4   C  0 1 N N N 22.912 -11.823 68.184 0.380   4.684  7.873  C4   JH0 23  
JH0 C5   C5   C  0 1 N N S 23.101 -13.302 68.598 1.495   3.869  7.208  C5   JH0 24  
JH0 N2   N2   N  0 1 N N N 24.446 -13.869 68.479 1.903   4.471  5.963  N2   JH0 25  
JH0 C11  C11  C  0 1 N N N 25.528 -13.371 67.856 2.925   5.399  5.868  C11  JH0 26  
JH0 O3   O3   O  0 1 N N N 25.660 -12.201 67.522 3.604   5.828  6.794  O3   JH0 27  
JH0 C39  C39  C  0 1 N N R 26.620 -14.345 67.438 3.180   5.888  4.481  C39  JH0 28  
JH0 N4   N4   N  0 1 N N N 26.838 -14.341 65.979 4.603   6.233  4.411  N4   JH0 29  
JH0 C38  C38  C  0 1 N N N 26.821 -15.492 65.457 4.606   7.527  4.356  C38  JH0 30  
JH0 O6   O6   O  0 1 N N N 26.599 -16.511 66.453 3.426   8.190  4.323  O6   JH0 31  
JH0 C37  C37  C  0 1 N N N 26.443 -15.864 67.715 2.441   7.174  4.178  C37  JH0 32  
JH0 C45  C45  C  0 1 Y N N 27.058 -15.787 64.001 5.751   8.404  4.322  C45  JH0 33  
JH0 C44  C44  C  0 1 Y N N 27.643 -17.024 63.668 5.660   9.636  3.659  C44  JH0 34  
JH0 C43  C43  C  0 1 Y N N 27.914 -17.348 62.336 6.756   10.498 3.615  C43  JH0 35  
JH0 C42  C42  C  0 1 Y N N 27.602 -16.425 61.335 7.953   10.137 4.232  C42  JH0 36  
JH0 C41  C41  C  0 1 Y N N 27.026 -15.187 61.665 8.055   8.914  4.895  C41  JH0 37  
JH0 C40  C40  C  0 1 Y N N 26.747 -14.860 62.999 6.959   8.051  4.939  C40  JH0 38  
JH0 O7   O7   O  0 1 N N N 26.190 -13.678 63.288 7.079   6.860  5.591  O7   JH0 39  
JH0 C6   C6   C  0 1 N N N 22.169 -14.259 67.879 1.038   2.430  7.002  C6   JH0 40  
JH0 O    O    O  0 1 N N N 21.018 -13.954 67.613 0.716   1.698  7.932  O    JH0 41  
JH0 O1   O1   O  0 1 N N N 22.625 -15.613 67.550 1.030   2.072  5.687  O1   JH0 42  
JH0 C7   C7   C  0 1 N N R 22.809 -16.030 66.183 0.608   0.733  5.408  C7   JH0 43  
JH0 C9   C9   C  0 1 N N N 23.554 -15.027 65.311 1.533   -0.230 6.141  C9   JH0 44  
JH0 C8   C8   C  0 1 N N N 21.446 -16.363 65.596 0.666   0.510  3.897  C8   JH0 45  
JH0 C10  C10  C  0 1 N N N 21.456 -16.459 64.090 -0.205  1.487  3.120  C10  JH0 46  
JH0 O2   O2   O  0 1 N N N 21.009 -15.512 63.483 -0.905  2.341  3.656  O2   JH0 47  
JH0 N1   N1   N  0 1 N N N 21.865 -17.605 63.528 -0.098  1.286  1.751  N1   JH0 48  
JH0 C35  C35  C  0 1 N N S 21.598 -17.993 62.138 -0.816  2.079  0.792  C35  JH0 49  
JH0 C36  C36  C  0 1 N N N 22.353 -19.211 61.642 -1.263  1.191  -0.358 C36  JH0 50  
JH0 O5   O5   O  0 1 N N N 21.722 -20.226 61.380 -2.412  0.738  -0.361 O5   JH0 51  
JH0 C34  C34  C  0 1 N N N 21.732 -16.887 61.079 -0.114  3.377  0.397  C34  JH0 52  
JH0 C33  C33  C  0 1 N N N 23.062 -16.730 60.337 1.335   3.253  -0.068 C33  JH0 53  
JH0 C32  C32  C  0 1 N N N 24.264 -16.722 61.267 1.501   2.551  -1.410 C32  JH0 54  
JH0 C31  C31  C  0 1 N N N 24.549 -18.055 61.984 1.098   1.085  -1.372 C31  JH0 55  
JH0 N3   N3   N  0 1 N N N 23.681 -19.122 61.465 -0.344  0.903  -1.329 N3   JH0 56  
JH0 ON2  ON2  O  0 1 N N N 24.280 -20.113 60.747 -0.803  0.028  -2.330 ON2  JH0 57  
JH0 SI70 SI70 SI 0 0 N N N 25.274 -19.722 59.313 -1.504  0.852  -3.603 SI70 JH0 58  
JH0 C27  C27  C  0 1 N N N ?      ?       ?      -3.078  1.720  -3.128 C27  JH0 59  
JH0 C28  C28  C  0 1 N N N ?      ?       ?      -3.712  2.389  -4.368 C28  JH0 60  
JH0 C29  C29  C  0 1 N N N ?      ?       ?      -4.087  0.710  -2.538 C29  JH0 61  
JH0 C30  C30  C  0 1 N N N ?      ?       ?      -2.788  2.808  -2.070 C30  JH0 62  
JH0 C46  C46  C  0 1 Y N N ?      ?       ?      -0.204  1.997  -4.334 C46  JH0 63  
JH0 C47  C47  C  0 1 Y N N ?      ?       ?      -1.796  -0.375 -5.003 C47  JH0 64  
JH0 C48  C48  C  0 1 Y N N ?      ?       ?      1.981   2.324  -5.275 C48  JH0 65  
JH0 C49  C49  C  0 1 Y N N ?      ?       ?      1.710   3.684  -5.420 C49  JH0 66  
JH0 C50  C50  C  0 1 Y N N ?      ?       ?      0.476   4.196  -5.019 C50  JH0 67  
JH0 C51  C51  C  0 1 Y N N ?      ?       ?      -0.487  3.347  -4.473 C51  JH0 68  
JH0 C52  C52  C  0 1 Y N N ?      ?       ?      1.019   1.475  -4.729 C52  JH0 69  
JH0 C53  C53  C  0 1 Y N N ?      ?       ?      -2.250  0.089  -6.226 C53  JH0 70  
JH0 C54  C54  C  0 1 Y N N ?      ?       ?      -2.462  -0.819 -7.264 C54  JH0 71  
JH0 C55  C55  C  0 1 Y N N ?      ?       ?      -2.217  -2.177 -7.063 C55  JH0 72  
JH0 C56  C56  C  0 1 Y N N ?      ?       ?      -1.760  -2.628 -5.825 C56  JH0 73  
JH0 C57  C57  C  0 1 Y N N ?      ?       ?      -1.548  -1.720 -4.787 C57  JH0 74  
JH0 H121 1H12 H  0 0 N N N 24.516 -10.200 69.940 -3.454  7.371  3.521  H121 JH0 75  
JH0 H122 2H12 H  0 0 N N N 25.295 -8.544  69.750 -2.245  6.243  2.939  H122 JH0 76  
JH0 H131 1H13 H  0 0 N N N 24.502 -7.903  71.957 -4.042  4.839  1.868  H131 JH0 77  
JH0 H132 2H13 H  0 0 N N N 23.705 -9.505  72.162 -3.990  6.488  1.250  H132 JH0 78  
JH0 H141 1H14 H  0 0 N N N 25.766 -10.660 72.244 -5.949  5.472  3.378  H141 JH0 79  
JH0 H142 2H14 H  0 0 N N N 26.666 -9.230  71.538 -5.887  7.121  2.750  H142 JH0 80  
JH0 H151 1H15 H  0 0 N N N 25.443 -8.420  73.986 -6.380  6.271  0.453  H151 JH0 81  
JH0 H152 2H15 H  0 0 N N N 26.371 -9.988  74.249 -6.391  4.616  1.066  H152 JH0 82  
JH0 H161 1H16 H  0 0 N N N 28.400 -9.032  73.688 -8.319  5.180  2.566  H161 JH0 83  
JH0 H162 2H16 H  0 0 N N N 27.602 -7.611  72.864 -8.267  6.849  2.007  H162 JH0 84  
JH0 H171 1H17 H  0 0 N N N 26.856 -6.766  75.035 -8.887  4.442  0.231  H171 JH0 85  
JH0 H172 2H17 H  0 0 N N N 27.702 -8.186  75.845 -8.761  6.115  -0.302 H172 JH0 86  
JH0 H181 1H18 H  0 0 N N N 29.406 -6.781  76.133 -10.790 5.075  1.745  H181 JH0 87  
JH0 H182 2H18 H  0 0 N N N 29.692 -7.031  74.342 -10.662 6.748  1.213  H182 JH0 88  
JH0 H191 1H19 H  0 0 N N N 28.469 -5.038  73.823 -11.332 4.321  -0.518 H191 JH0 89  
JH0 H192 2H19 H  0 0 N N N 28.094 -4.806  75.617 -11.174 5.961  -1.140 H192 JH0 90  
JH0 H201 1H20 H  0 0 N N N 30.629 -4.653  75.909 -13.220 4.997  0.933  H201 JH0 91  
JH0 H202 2H20 H  0 0 N N N 30.674 -4.375  74.119 -13.087 6.663  0.398  H202 JH0 92  
JH0 H211 1H21 H  0 0 N N N 28.808 -2.771  75.882 -13.738 4.258  -1.371 H211 JH0 93  
JH0 H212 2H21 H  0 0 N N N 30.580 -2.331  75.706 -13.592 5.902  -1.953 H212 JH0 94  
JH0 H221 1H22 H  0 0 N N N 30.127 -1.226  73.874 -15.493 6.592  -0.478 H221 JH0 95  
JH0 H222 2H22 H  0 0 N N N 29.472 -2.793  73.139 -15.696 4.932  0.036  H222 JH0 96  
JH0 H231 1H23 H  0 0 N N N 27.337 -2.004  74.518 -16.035 5.930  -2.839 H231 JH0 97  
JH0 H232 2H23 H  0 0 N N N 28.095 -0.379  74.113 -16.174 4.261  -2.317 H232 JH0 98  
JH0 H241 1H24 H  0 0 N N N 27.997 -0.866  71.752 -18.061 4.897  -0.779 H241 JH0 99  
JH0 H242 2H24 H  0 0 N N N 27.381 -2.539  72.085 -17.964 6.560  -1.365 H242 JH0 100 
JH0 H251 1H25 H  0 0 N N N 25.352 -1.634  73.062 -18.553 4.106  -3.100 H251 JH0 101 
JH0 H252 2H25 H  0 0 N N N 26.008 0.079   72.741 -18.413 5.759  -3.702 H252 JH0 102 
JH0 H261 1H26 H  0 0 N N N 24.134 -0.906  71.218 -20.478 4.791  -1.654 H261 JH0 103 
JH0 H262 2H26 H  0 0 N N N 25.523 -0.008  70.517 -20.784 5.140  -3.364 H262 JH0 104 
JH0 H263 3H26 H  0 0 N N N 25.495 -1.804  70.465 -20.338 6.453  -2.261 H263 JH0 105 
JH0 HN1  HN1  H  0 1 N N N 21.241 -7.893  68.354 -3.662  7.891  5.917  HN1  JH0 106 
JH0 H11  1H1  H  0 1 N N N 24.411 -8.378  66.612 -4.093  6.035  7.569  H11  JH0 107 
JH0 H12  2H1  H  0 1 N N N 24.717 -9.780  67.675 -3.725  4.460  6.843  H12  JH0 108 
JH0 H21  1H2  H  0 1 N N N 22.109 -9.595  66.149 -2.213  4.977  8.759  H21  JH0 109 
JH0 H22  2H2  H  0 1 N N N 23.689 -10.149 65.324 -1.694  6.475  7.983  H22  JH0 110 
JH0 H31  1H3  H  0 1 N N N 21.833 -11.795 66.343 -1.244  3.641  6.899  H31  JH0 111 
JH0 H32  2H3  H  0 1 N N N 23.663 -12.110 66.231 -0.744  5.119  6.076  H32  JH0 112 
JH0 H41A 1H4  H  0 0 N N N 23.769 -11.263 68.586 0.713   5.720  8.020  H41A JH0 113 
JH0 H42A 2H4  H  0 0 N N N 21.929 -11.532 68.582 0.175   4.279  8.873  H42A JH0 114 
JH0 H5   H5   H  0 1 N N N 22.864 -13.221 69.669 2.387   3.832  7.843  H5   JH0 115 
JH0 HN2  HN2  H  0 1 N N N 24.579 -14.754 68.925 1.416   4.199  5.113  HN2  JH0 116 
JH0 H39  H39  H  0 1 N N N 27.428 -13.950 68.071 2.922   5.092  3.775  H39  JH0 117 
JH0 H371 1H37 H  0 0 N N N 27.199 -16.219 68.430 2.074   7.199  3.146  H371 JH0 118 
JH0 H372 2H37 H  0 0 N N N 25.461 -16.081 68.160 1.605   7.371  4.856  H372 JH0 119 
JH0 H44  H44  H  0 1 N N N 27.885 -17.729 64.450 4.732   9.928  3.174  H44  JH0 120 
JH0 H43  H43  H  0 1 N N N 28.359 -18.299 62.084 6.677   11.451 3.099  H43  JH0 121 
JH0 H42  H42  H  0 1 N N N 27.805 -16.665 60.302 8.806   10.809 4.198  H42  JH0 122 
JH0 H41  H41  H  0 1 N N N 26.796 -14.479 60.882 8.991   8.639  5.374  H41  JH0 123 
JH0 HO7  HO7  H  0 1 N N N 26.058 -13.611 64.226 6.456   6.821  6.333  HO7  JH0 124 
JH0 H7   H7   H  0 1 N N N 23.460 -16.917 66.195 -0.416  0.616  5.779  H7   JH0 125 
JH0 H91  1H9  H  0 1 N N N 23.734 -14.105 65.883 1.555   -0.021 7.214  H91  JH0 126 
JH0 H92  2H9  H  0 1 N N N 24.517 -15.457 64.998 1.203   -1.264 5.995  H92  JH0 127 
JH0 H93  3H9  H  0 1 N N N 22.950 -14.794 64.422 2.554   -0.168 5.749  H93  JH0 128 
JH0 H81  1H8  H  0 1 N N N 21.124 -17.334 66.001 0.328   -0.505 3.650  H81  JH0 129 
JH0 H82  2H8  H  0 1 N N N 20.761 -15.547 65.870 1.695   0.631  3.537  H82  JH0 130 
JH0 H1   H1   H  0 1 N N N 22.389 -18.240 64.096 0.537   0.575  1.399  H1   JH0 131 
JH0 H35  H35  H  0 1 N N N 20.531 -18.244 62.234 -1.739  2.373  1.310  H35  JH0 132 
JH0 H341 1H34 H  0 0 N N N 20.971 -17.096 60.313 -0.115  4.040  1.272  H341 JH0 133 
JH0 H342 2H34 H  0 0 N N N 21.628 -15.952 61.649 -0.700  3.887  -0.378 H342 JH0 134 
JH0 H331 1H33 H  0 0 N N N 23.170 -17.574 59.640 1.941   2.752  0.696  H331 JH0 135 
JH0 H332 2H33 H  0 0 N N N 23.039 -15.760 59.818 1.747   4.266  -0.165 H332 JH0 136 
JH0 H321 1H32 H  0 0 N N N 25.149 -16.473 60.664 0.934   3.083  -2.185 H321 JH0 137 
JH0 H322 2H32 H  0 0 N N N 24.038 -15.990 62.056 2.559   2.611  -1.693 H322 JH0 138 
JH0 H311 1H31 H  0 0 N N N 25.600 -18.334 61.818 1.483   0.586  -2.269 H311 JH0 139 
JH0 H312 2H31 H  0 0 N N N 24.350 -17.928 63.058 1.531   0.586  -0.499 H312 JH0 140 
JH0 H281 1H28 H  0 0 N N N ?      ?       ?      -3.955  1.653  -5.143 H281 JH0 141 
JH0 H282 2H28 H  0 0 N N N ?      ?       ?      -4.641  2.907  -4.102 H282 JH0 142 
JH0 H283 3H28 H  0 0 N N N ?      ?       ?      -3.038  3.130  -4.815 H283 JH0 143 
JH0 H291 1H29 H  0 0 N N N ?      ?       ?      -3.689  0.220  -1.641 H291 JH0 144 
JH0 H292 2H29 H  0 0 N N N ?      ?       ?      -4.339  -0.075 -3.260 H292 JH0 145 
JH0 H293 3H29 H  0 0 N N N ?      ?       ?      -5.021  1.209  -2.254 H293 JH0 146 
JH0 H301 1H30 H  0 0 N N N ?      ?       ?      -2.087  3.561  -2.449 H301 JH0 147 
JH0 H302 2H30 H  0 0 N N N ?      ?       ?      -3.707  3.329  -1.781 H302 JH0 148 
JH0 H303 3H30 H  0 0 N N N ?      ?       ?      -2.352  2.378  -1.161 H303 JH0 149 
JH0 H48  H48  H  0 1 N N N ?      ?       ?      2.942   1.926  -5.588 H48  JH0 150 
JH0 H49  H49  H  0 1 N N N ?      ?       ?      2.459   4.345  -5.846 H49  JH0 151 
JH0 H50  H50  H  0 1 N N N ?      ?       ?      0.265   5.255  -5.132 H50  JH0 152 
JH0 H51  H51  H  0 1 N N N ?      ?       ?      -1.441  3.772  -4.169 H51  JH0 153 
JH0 H52  H52  H  0 1 N N N ?      ?       ?      1.255   0.418  -4.629 H52  JH0 154 
JH0 H53  H53  H  0 1 N N N ?      ?       ?      -2.447  1.143  -6.410 H53  JH0 155 
JH0 H54  H54  H  0 1 N N N ?      ?       ?      -2.818  -0.468 -8.229 H54  JH0 156 
JH0 H55  H55  H  0 1 N N N ?      ?       ?      -2.382  -2.884 -7.871 H55  JH0 157 
JH0 H56  H56  H  0 1 N N N ?      ?       ?      -1.570  -3.686 -5.668 H56  JH0 158 
JH0 H57  H57  H  0 1 N N N ?      ?       ?      -1.191  -2.098 -3.832 H57  JH0 159 
# 
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 
JH0 O4   C    DOUB N N 1   
JH0 C    C12  SING N N 2   
JH0 C    N    SING N N 3   
JH0 C12  C13  SING N N 4   
JH0 C12  H121 SING N N 5   
JH0 C12  H122 SING N N 6   
JH0 C13  C14  SING N N 7   
JH0 C13  H131 SING N N 8   
JH0 C13  H132 SING N N 9   
JH0 C14  C15  SING N N 10  
JH0 C14  H141 SING N N 11  
JH0 C14  H142 SING N N 12  
JH0 C15  C16  SING N N 13  
JH0 C15  H151 SING N N 14  
JH0 C15  H152 SING N N 15  
JH0 C16  C17  SING N N 16  
JH0 C16  H161 SING N N 17  
JH0 C16  H162 SING N N 18  
JH0 C17  C18  SING N N 19  
JH0 C17  H171 SING N N 20  
JH0 C17  H172 SING N N 21  
JH0 C18  C19  SING N N 22  
JH0 C18  H181 SING N N 23  
JH0 C18  H182 SING N N 24  
JH0 C19  C20  SING N N 25  
JH0 C19  H191 SING N N 26  
JH0 C19  H192 SING N N 27  
JH0 C20  C21  SING N N 28  
JH0 C20  H201 SING N N 29  
JH0 C20  H202 SING N N 30  
JH0 C21  C22  SING N N 31  
JH0 C21  H211 SING N N 32  
JH0 C21  H212 SING N N 33  
JH0 C22  C23  SING N N 34  
JH0 C22  H221 SING N N 35  
JH0 C22  H222 SING N N 36  
JH0 C23  C24  SING N N 37  
JH0 C23  H231 SING N N 38  
JH0 C23  H232 SING N N 39  
JH0 C24  C25  SING N N 40  
JH0 C24  H241 SING N N 41  
JH0 C24  H242 SING N N 42  
JH0 C25  C26  SING N N 43  
JH0 C25  H251 SING N N 44  
JH0 C25  H252 SING N N 45  
JH0 C26  H261 SING N N 46  
JH0 C26  H262 SING N N 47  
JH0 C26  H263 SING N N 48  
JH0 N    ON1  SING N N 49  
JH0 N    C1   SING N N 50  
JH0 ON1  HN1  SING N N 51  
JH0 C1   C2   SING N N 52  
JH0 C1   H11  SING N N 53  
JH0 C1   H12  SING N N 54  
JH0 C2   C3   SING N N 55  
JH0 C2   H21  SING N N 56  
JH0 C2   H22  SING N N 57  
JH0 C3   C4   SING N N 58  
JH0 C3   H31  SING N N 59  
JH0 C3   H32  SING N N 60  
JH0 C4   C5   SING N N 61  
JH0 C4   H41A SING N N 62  
JH0 C4   H42A SING N N 63  
JH0 C5   N2   SING N N 64  
JH0 C5   C6   SING N N 65  
JH0 C5   H5   SING N N 66  
JH0 N2   C11  SING N N 67  
JH0 N2   HN2  SING N N 68  
JH0 C11  O3   DOUB N N 69  
JH0 C11  C39  SING N N 70  
JH0 C39  N4   SING N N 71  
JH0 C39  C37  SING N N 72  
JH0 C39  H39  SING N N 73  
JH0 N4   C38  DOUB N N 74  
JH0 C38  O6   SING N N 75  
JH0 C38  C45  SING N N 76  
JH0 O6   C37  SING N N 77  
JH0 C37  H371 SING N N 78  
JH0 C37  H372 SING N N 79  
JH0 C45  C44  DOUB Y N 80  
JH0 C45  C40  SING Y N 81  
JH0 C44  C43  SING Y N 82  
JH0 C44  H44  SING N N 83  
JH0 C43  C42  DOUB Y N 84  
JH0 C43  H43  SING N N 85  
JH0 C42  C41  SING Y N 86  
JH0 C42  H42  SING N N 87  
JH0 C41  C40  DOUB Y N 88  
JH0 C41  H41  SING N N 89  
JH0 C40  O7   SING N N 90  
JH0 O7   HO7  SING N N 91  
JH0 C6   O    DOUB N N 92  
JH0 C6   O1   SING N N 93  
JH0 O1   C7   SING N N 94  
JH0 C7   C9   SING N N 95  
JH0 C7   C8   SING N N 96  
JH0 C7   H7   SING N N 97  
JH0 C9   H91  SING N N 98  
JH0 C9   H92  SING N N 99  
JH0 C9   H93  SING N N 100 
JH0 C8   C10  SING N N 101 
JH0 C8   H81  SING N N 102 
JH0 C8   H82  SING N N 103 
JH0 C10  O2   DOUB N N 104 
JH0 C10  N1   SING N N 105 
JH0 N1   C35  SING N N 106 
JH0 N1   H1   SING N N 107 
JH0 C35  C36  SING N N 108 
JH0 C35  C34  SING N N 109 
JH0 C35  H35  SING N N 110 
JH0 C36  O5   DOUB N N 111 
JH0 C36  N3   SING N N 112 
JH0 C34  C33  SING N N 113 
JH0 C34  H341 SING N N 114 
JH0 C34  H342 SING N N 115 
JH0 C33  C32  SING N N 116 
JH0 C33  H331 SING N N 117 
JH0 C33  H332 SING N N 118 
JH0 C32  C31  SING N N 119 
JH0 C32  H321 SING N N 120 
JH0 C32  H322 SING N N 121 
JH0 C31  N3   SING N N 122 
JH0 C31  H311 SING N N 123 
JH0 C31  H312 SING N N 124 
JH0 N3   ON2  SING N N 125 
JH0 ON2  SI70 SING N N 126 
JH0 SI70 C27  SING N N 127 
JH0 SI70 C46  SING N N 128 
JH0 SI70 C47  SING N N 129 
JH0 C27  C28  SING N N 130 
JH0 C27  C29  SING N N 131 
JH0 C27  C30  SING N N 132 
JH0 C28  H281 SING N N 133 
JH0 C28  H282 SING N N 134 
JH0 C28  H283 SING N N 135 
JH0 C29  H291 SING N N 136 
JH0 C29  H292 SING N N 137 
JH0 C29  H293 SING N N 138 
JH0 C30  H301 SING N N 139 
JH0 C30  H302 SING N N 140 
JH0 C30  H303 SING N N 141 
JH0 C46  C51  DOUB Y N 142 
JH0 C46  C52  SING Y N 143 
JH0 C47  C53  DOUB Y N 144 
JH0 C47  C57  SING Y N 145 
JH0 C48  C49  SING Y N 146 
JH0 C48  C52  DOUB Y N 147 
JH0 C48  H48  SING N N 148 
JH0 C49  C50  DOUB Y N 149 
JH0 C49  H49  SING N N 150 
JH0 C50  C51  SING Y N 151 
JH0 C50  H50  SING N N 152 
JH0 C51  H51  SING N N 153 
JH0 C52  H52  SING N N 154 
JH0 C53  C54  SING Y N 155 
JH0 C53  H53  SING N N 156 
JH0 C54  C55  DOUB Y N 157 
JH0 C54  H54  SING N N 158 
JH0 C55  C56  SING Y N 159 
JH0 C55  H55  SING N N 160 
JH0 C56  C57  DOUB Y N 161 
JH0 C56  H56  SING N N 162 
JH0 C57  H57  SING N N 163 
# 
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 
JH0 SMILES           ACDLabs              10.04 O=C(NC(C(=O)OC(CC(=O)NC3C(=O)N(O[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)CCCC3)C)CCCCN(O)C(=O)CCCCCCCCCCCCCCC)C4N=C(OC4)c5c(O)cccc5 
JH0 InChI            InChI                1.02b 
;InChI=1/C58H85N5O10Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-39-53(66)62(70)40-29-27-37-49(60-54(67)50-43-71-55(61-50)47-35-25-26-38-51(47)64)57(69)72-44(2)42-52(65)59-48-36-28-30-41-63(56(48)68)73-74(58(3,4)5,45-31-20-18-21-32-45)46-33-22-19-23-34-46/h18-23,25-26,31-35,38,44,48-50,64,70H,6-17,24,27-30,36-37,39-43H2,1-5H3,(H,59,65)(H,60,67)/t44-,48+,49+,50-/m1/s1/f/h59-60H
;
JH0 InChIKey         InChI                1.02b MGCJGTIHSOOPSW-RHSUETEXDA 
JH0 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O 
JH0 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)N(O)CCCC[CH](NC(=O)[CH]1COC(=N1)c2ccccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O 
JH0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=O)O[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]4COC(=N4)c5ccccc5O)O 
JH0 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)NC(=O)C4COC(=N4)c5ccccc5O)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 
JH0 "SYSTEMATIC NAME" ACDLabs              10.04 
"(1R)-3-{[(3S)-1-{[tert-butyl(diphenyl)silyl]oxy}-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl N~6~-hexadecanoyl-N~6~-hydroxy-N~2~-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-L-lysinate"   
JH0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(2R)-4-[[(3S)-1-(tert-butyl-diphenyl-silyl)oxy-2-oxo-azepan-3-yl]amino]-4-oxo-butan-2-yl] (2S)-6-(hexadecanoyl-hydroxy-amino)-2-[[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]hexanoate" 
# 
