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 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 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 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" JH0 InChI InChI 1.03 ;InChI=1S/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 ; JH0 InChIKey InChI 1.03 MGCJGTIHSOOPSW-SFNGQXEQSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JH0 "Create component" 2005-01-21 RCSB JH0 "Modify descriptor" 2011-06-04 RCSB #