data_JOS # _chem_comp.id JOS _chem_comp.name "(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,16-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-DIEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYDRO-2H-PYRAN-3-YL 3-METHYLBUTANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C42 H69 N O15" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms JOSAMYCIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-12 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 827.995 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JOS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 JOS C9 C9 C 0 1 N N S 41.550 129.340 121.461 11.715 2.311 1.170 C9 JOS 1 JOS C10 C10 C 0 1 N N N 40.692 128.922 122.662 12.422 3.029 2.329 C10 JOS 2 JOS C11 C11 C 0 1 N N N 40.768 129.497 123.830 13.618 2.237 2.799 C11 JOS 3 JOS C12 C12 C 0 1 N N N 39.904 129.067 124.931 13.690 1.706 4.028 C12 JOS 4 JOS C13 C13 C 0 1 N N N 39.986 129.614 126.140 14.771 0.878 4.508 C13 JOS 5 JOS C14 C14 C 0 1 N N N 40.730 129.475 127.455 14.756 0.128 5.624 C14 JOS 6 JOS C15 C15 C 0 1 N N R 41.929 128.716 128.046 13.624 -0.125 6.598 C15 JOS 7 JOS C16 C16 C 0 1 N N N 41.412 127.514 128.861 13.597 0.951 7.680 C16 JOS 8 JOS C1 C1 C 0 1 N N N 43.556 128.904 126.167 11.274 -0.714 6.482 C1 JOS 9 JOS C2 C2 C 0 1 N N N 44.916 128.336 125.829 10.087 -0.612 5.547 C2 JOS 10 JOS C3 C3 C 0 1 N N R 45.244 128.551 124.324 9.481 0.795 5.554 C3 JOS 11 JOS C17 C17 C 0 1 N N N 46.307 130.723 124.470 10.046 3.038 5.070 C17 JOS 12 JOS C18 C18 C 0 1 N N N 45.152 131.510 123.797 10.995 3.835 5.912 C18 JOS 13 JOS C4 C4 C 0 1 N N R 45.424 127.188 123.519 8.175 0.926 4.752 C4 JOS 14 JOS C19 C19 C 0 1 N N N 46.021 125.252 124.637 6.975 0.884 6.772 C19 JOS 15 JOS C5 C5 C 0 1 N N S 45.587 127.366 121.990 8.147 0.304 3.338 C5 JOS 16 JOS C6 C6 C 0 1 N N R 44.417 128.120 121.302 9.256 0.732 2.335 C6 JOS 17 JOS C20 C20 C 0 1 N N N 44.811 128.479 119.836 9.100 -0.099 1.048 C20 JOS 18 JOS C21 C21 C 0 1 N N N 45.539 129.832 119.693 9.147 -1.573 1.325 C21 JOS 19 JOS C7 C7 C 0 1 N N N 43.102 127.266 121.308 9.244 2.249 2.020 C7 JOS 20 JOS C8 C8 C 0 1 N N R 41.958 128.016 120.633 10.242 2.735 0.936 C8 JOS 21 JOS C22 C22 C 0 1 N N N 40.749 127.033 120.607 10.104 4.255 0.758 C22 JOS 22 JOS O3 O3 O 0 1 N N N 40.625 130.172 120.744 12.465 2.585 -0.021 O3 JOS 23 JOS O2 O2 O 0 1 N N N 42.728 128.185 126.972 12.369 -0.165 5.886 O2 JOS 24 JOS O1 O1 O 0 1 N N N 43.209 129.960 125.669 11.228 -1.214 7.597 O1 JOS 25 JOS O6 O6 O 0 1 N N N 46.417 129.374 124.271 10.429 1.724 5.050 O6 JOS 26 JOS O7 O7 O 0 1 N N N 47.143 131.310 125.194 9.076 3.513 4.493 O7 JOS 27 JOS O5 O5 O 0 1 N N N 46.556 126.466 124.056 7.135 0.280 5.501 O5 JOS 28 JOS O4 O4 O 0 1 N N N 45.241 130.833 120.338 8.255 -2.375 1.072 O4 JOS 29 JOS C1A C1A C 0 1 N N R 47.008 125.531 120.795 5.892 -0.346 3.132 C1A JOS 30 JOS C2A C2A C 0 1 N N R 46.725 124.152 120.137 4.768 0.332 3.921 C2A JOS 31 JOS C3A C3A C 0 1 N N R 48.123 123.644 119.321 3.805 1.134 3.032 C3A JOS 32 JOS C4A C4A C 0 1 N N S 48.680 124.749 118.425 3.389 0.320 1.796 C4A JOS 33 JOS C5A C5A C 0 1 N N R 48.827 126.058 119.355 4.546 -0.411 1.099 C5A JOS 34 JOS C6A C6A C 0 1 N N N 49.390 127.225 118.751 5.356 0.464 0.147 C6A JOS 35 JOS C7A C7A C 0 1 N N N 47.471 121.263 119.065 4.809 3.170 3.809 C7A JOS 36 JOS O1A O1A O 0 1 N N N 45.724 126.108 121.357 6.872 0.613 2.753 O1A JOS 37 JOS O2A O2A O 0 1 N N N 46.283 123.289 121.169 4.012 -0.673 4.601 O2A JOS 38 JOS N3A N3A N 0 1 N N N 47.973 122.460 118.391 4.416 2.401 2.631 N3A JOS 39 JOS O5A O5A O 0 1 N N N 47.503 126.437 119.764 5.388 -1.099 2.027 O5A JOS 40 JOS C1B C1B C 0 1 N N R 50.217 124.686 116.555 1.491 -0.937 1.169 C1B JOS 41 JOS C2B C2B C 0 1 N N N 51.567 125.464 116.557 1.028 -2.395 1.248 C2B JOS 42 JOS C3B C3B C 0 1 N N R 52.796 124.576 116.546 0.089 -2.651 2.440 C3B JOS 43 JOS C4B C4B C 0 1 N N S 52.661 123.589 115.309 -1.022 -1.582 2.455 C4B JOS 44 JOS C5B C5B C 0 1 N N S 51.385 122.764 115.346 -0.444 -0.164 2.350 C5B JOS 45 JOS C6B C6B C 0 1 N N N 51.098 121.948 114.095 -1.547 0.885 2.233 C6B JOS 46 JOS C7B C7B C 0 1 N N N 54.044 125.372 116.376 -0.484 -4.068 2.366 C7B JOS 47 JOS O1B O1B O 0 1 N N N 49.951 124.148 117.847 2.427 -0.662 2.206 O1B JOS 48 JOS O3B O3B O 0 1 N N N 52.879 123.798 117.784 0.841 -2.590 3.656 O3B JOS 49 JOS O4B O4B O 0 1 N N N 53.806 122.544 115.178 -1.805 -1.680 3.640 O4B JOS 50 JOS O5B O5B O 0 1 N N N 50.254 123.680 115.459 0.378 -0.044 1.185 O5B JOS 51 JOS C1C C1C C 0 1 N N N 54.867 122.796 114.444 -1.132 -1.487 4.816 C1C JOS 52 JOS C2C C2C C 0 1 N N N 55.620 121.464 114.293 -1.772 -2.326 5.902 C2C JOS 53 JOS C3C C3C C 0 1 N N N 56.827 121.674 113.382 -2.829 -1.560 6.713 C3C JOS 54 JOS C4C C4C C 0 1 N N N 56.519 120.983 111.995 -2.233 -0.314 7.373 C4C JOS 55 JOS C5C C5C C 0 1 N N N 58.138 121.049 113.944 -3.994 -1.158 5.807 C5C JOS 56 JOS O1C O1C O 0 1 N N N 55.236 123.844 113.936 -0.149 -0.774 4.964 O1C JOS 57 JOS C8A C8A C 0 1 N N N 46.999 122.660 117.218 3.492 3.169 1.800 C8A JOS 58 JOS H9 H9 H 0 1 N N N 42.497 129.851 121.689 11.766 1.227 1.316 H9 JOS 59 JOS H101 1H10 H 0 0 N N N 39.652 129.070 122.337 11.730 3.184 3.163 H101 JOS 60 JOS H102 2H10 H 0 0 N N N 41.081 127.916 122.879 12.778 4.017 2.012 H102 JOS 61 JOS H11 H11 H 0 1 N N N 41.475 130.298 123.987 14.418 2.069 2.082 H11 JOS 62 JOS H12 H12 H 0 1 N N N 39.181 128.284 124.756 12.881 1.905 4.719 H12 JOS 63 JOS H13 H13 H 0 1 N N N 39.287 130.434 126.210 15.682 0.883 3.913 H13 JOS 64 JOS H14 H14 H 0 1 N N N 40.278 130.103 128.208 15.678 -0.403 5.864 H14 JOS 65 JOS H15 H15 H 0 1 N N N 42.516 129.401 128.676 13.788 -1.110 7.052 H15 JOS 66 JOS H161 1H16 H 0 0 N N N 41.289 126.646 128.197 12.685 0.870 8.279 H161 JOS 67 JOS H162 2H16 H 0 0 N N N 42.135 127.270 129.653 14.458 0.847 8.347 H162 JOS 68 JOS H163 3H16 H 0 0 N N N 40.443 127.769 129.315 13.627 1.948 7.231 H163 JOS 69 JOS H21A 1H2 H 0 0 N N N 44.919 127.258 126.047 10.431 -0.914 4.552 H21A JOS 70 JOS H22 2H2 H 0 1 N N N 45.676 128.853 126.434 9.348 -1.355 5.868 H22 JOS 71 JOS H3 H3 H 0 1 N N N 44.398 129.044 123.824 9.291 1.074 6.599 H3 JOS 72 JOS H181 1H18 H 0 0 N N N 44.357 131.696 124.534 12.001 3.783 5.488 H181 JOS 73 JOS H182 2H18 H 0 0 N N N 45.534 132.470 123.419 10.989 3.456 6.937 H182 JOS 74 JOS H183 3H18 H 0 0 N N N 44.746 130.922 122.961 10.676 4.881 5.926 H183 JOS 75 JOS H4 H4 H 0 1 N N N 44.491 126.621 123.653 7.888 1.982 4.675 H4 JOS 76 JOS H191 1H19 H 0 0 N N N 45.885 124.497 123.849 6.893 0.108 7.537 H191 JOS 77 JOS H192 2H19 H 0 0 N N N 46.720 124.869 125.395 6.076 1.506 6.771 H192 JOS 78 JOS H193 3H19 H 0 0 N N N 45.051 125.468 125.108 7.847 1.508 6.981 H193 JOS 79 JOS H5 H5 H 0 1 N N N 46.491 127.981 121.875 8.167 -0.788 3.439 H5 JOS 80 JOS H6 H6 H 0 1 N N N 44.224 129.042 121.870 10.226 0.473 2.769 H6 JOS 81 JOS H201 1H20 H 0 0 N N N 43.889 128.525 119.238 8.145 0.140 0.588 H201 JOS 82 JOS H202 2H20 H 0 0 N N N 45.510 127.702 119.493 9.905 0.155 0.364 H202 JOS 83 JOS H21 H21 H 0 1 N N N 46.354 129.902 118.988 10.086 -1.913 1.796 H21 JOS 84 JOS H71 1H7 H 0 1 N N N 42.822 127.049 122.349 9.420 2.812 2.942 H71 JOS 85 JOS H72 2H7 H 0 1 N N N 43.286 126.335 120.753 8.235 2.533 1.692 H72 JOS 86 JOS H8 H8 H 0 1 N N N 42.257 128.340 119.625 9.926 2.302 -0.023 H8 JOS 87 JOS H221 1H22 H 0 0 N N N 40.442 126.801 121.638 10.606 4.785 1.573 H221 JOS 88 JOS H222 2H22 H 0 0 N N N 39.909 127.499 120.070 10.554 4.573 -0.188 H222 JOS 89 JOS H223 3H22 H 0 0 N N N 41.042 126.105 120.095 9.050 4.548 0.754 H223 JOS 90 JOS HO3 HO3 H 0 1 N N N 39.872 130.356 121.293 12.194 1.917 -0.667 HO3 JOS 91 JOS H1A H1A H 0 1 N N N 47.743 125.409 121.604 6.398 -1.069 3.780 H1A JOS 92 JOS H2A H2A H 0 1 N N N 45.935 124.176 119.372 5.191 0.983 4.695 H2A JOS 93 JOS H3A H3A H 0 1 N N N 48.775 123.364 120.161 2.905 1.366 3.615 H3A JOS 94 JOS H4A H4A H 0 1 N N N 48.068 125.083 117.574 2.863 0.958 1.076 H4A JOS 95 JOS H5A H5A H 0 1 N N N 49.520 125.758 120.155 4.113 -1.204 0.477 H5A JOS 96 JOS H6A1 1H6A H 0 0 N N N 49.535 128.001 119.517 4.851 1.420 -0.021 H6A1 JOS 97 JOS H6A2 2H6A H 0 0 N N N 50.360 126.972 118.298 6.348 0.667 0.562 H6A2 JOS 98 JOS H6A3 3H6A H 0 0 N N N 48.709 127.600 117.973 5.482 -0.033 -0.819 H6A3 JOS 99 JOS H7A1 1H7A H 0 0 N N N 47.345 120.454 118.331 5.371 2.536 4.501 H7A1 JOS 100 JOS H7A2 2H7A H 0 0 N N N 48.189 120.949 119.837 3.923 3.552 4.323 H7A2 JOS 101 JOS H7A3 3H7A H 0 0 N N N 46.501 121.486 119.534 5.437 4.015 3.517 H7A3 JOS 102 JOS HO2A HO2A H 0 0 N N N 46.184 122.409 120.826 3.722 -1.304 3.925 HO2A JOS 103 JOS H1B H1B H 0 1 N N N 49.368 125.354 116.348 2.016 -0.780 0.221 H1B JOS 104 JOS H2B1 1H2B H 0 0 N N N 51.602 126.079 117.468 0.492 -2.638 0.322 H2B1 JOS 105 JOS H2B2 2H2B H 0 0 N N N 51.594 126.058 115.631 1.906 -3.049 1.322 H2B2 JOS 106 JOS H4B H4B H 0 1 N N N 52.683 124.289 114.461 -1.688 -1.758 1.601 H4B JOS 107 JOS H5B H5B H 0 1 N N N 51.521 122.070 116.189 0.145 0.084 3.242 H5B JOS 108 JOS H6B1 1H6B H 0 0 N N N 51.029 122.619 113.226 -1.951 1.130 3.220 H6B1 JOS 109 JOS H6B2 2H6B H 0 0 N N N 51.911 121.224 113.935 -1.158 1.804 1.783 H6B2 JOS 110 JOS H6B3 3H6B H 0 0 N N N 50.147 121.410 114.219 -2.365 0.515 1.608 H6B3 JOS 111 JOS H7B1 1H7B H 0 0 N N N 54.212 125.568 115.307 0.321 -4.804 2.280 H7B1 JOS 112 JOS H7B2 2H7B H 0 0 N N N 53.945 126.327 116.913 -1.063 -4.296 3.266 H7B2 JOS 113 JOS H7B3 3H7B H 0 0 N N N 54.896 124.808 116.783 -1.141 -4.173 1.498 H7B3 JOS 114 JOS HO3B HO3B H 0 0 N N N 52.897 122.871 117.576 1.731 -2.302 3.408 HO3B JOS 115 JOS H2C1 1H2C H 0 0 N N N 54.951 120.710 113.852 -2.230 -3.210 5.443 H2C1 JOS 116 JOS H2C2 2H2C H 0 0 N N N 55.957 121.115 115.280 -0.962 -2.660 6.560 H2C2 JOS 117 JOS H3C H3C H 0 1 N N N 56.987 122.759 113.293 -3.225 -2.210 7.503 H3C JOS 118 JOS H4C1 1H4C H 0 0 N N N 56.447 121.751 111.210 -1.828 0.377 6.625 H4C1 JOS 119 JOS H4C2 2H4C H 0 0 N N N 57.329 120.280 111.748 -2.996 0.222 7.947 H4C2 JOS 120 JOS H4C3 3H4C H 0 0 N N N 55.566 120.437 112.061 -1.425 -0.576 8.063 H4C3 JOS 121 JOS H5C1 1H5C H 0 0 N N N 58.856 120.902 113.123 -3.660 -0.504 4.994 H5C1 JOS 122 JOS H5C2 2H5C H 0 0 N N N 58.574 121.725 114.695 -4.463 -2.041 5.361 H5C2 JOS 123 JOS H5C3 3H5C H 0 0 N N N 57.911 120.079 114.411 -4.764 -0.625 6.376 H5C3 JOS 124 JOS H8A1 1H8A H 0 0 N N N 45.969 122.708 117.600 2.463 2.859 1.998 H8A1 JOS 125 JOS H8A2 2H8A H 0 0 N N N 47.240 123.598 116.697 3.711 3.005 0.741 H8A2 JOS 126 JOS H8A3 3H8A H 0 0 N N N 47.091 121.817 116.517 3.586 4.236 2.016 H8A3 JOS 127 # # 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 JOS C9 C8 SING N N 1 JOS C9 O3 SING N N 2 JOS C9 C10 SING N N 3 JOS C9 H9 SING N N 4 JOS C10 C11 SING N N 5 JOS C10 H101 SING N N 6 JOS C10 H102 SING N N 7 JOS C11 C12 DOUB N E 8 JOS C11 H11 SING N N 9 JOS C12 C13 SING N N 10 JOS C12 H12 SING N N 11 JOS C13 C14 DOUB N Z 12 JOS C13 H13 SING N N 13 JOS C14 C15 SING N N 14 JOS C14 H14 SING N N 15 JOS C15 O2 SING N N 16 JOS C15 C16 SING N N 17 JOS C15 H15 SING N N 18 JOS C16 H161 SING N N 19 JOS C16 H162 SING N N 20 JOS C16 H163 SING N N 21 JOS C1 O1 DOUB N N 22 JOS C1 C2 SING N N 23 JOS C1 O2 SING N N 24 JOS C2 C3 SING N N 25 JOS C2 H21A SING N N 26 JOS C2 H22 SING N N 27 JOS C3 C4 SING N N 28 JOS C3 O6 SING N N 29 JOS C3 H3 SING N N 30 JOS C17 C18 SING N N 31 JOS C17 O6 SING N N 32 JOS C17 O7 DOUB N N 33 JOS C18 H181 SING N N 34 JOS C18 H182 SING N N 35 JOS C18 H183 SING N N 36 JOS C4 C5 SING N N 37 JOS C4 O5 SING N N 38 JOS C4 H4 SING N N 39 JOS C19 O5 SING N N 40 JOS C19 H191 SING N N 41 JOS C19 H192 SING N N 42 JOS C19 H193 SING N N 43 JOS C5 C6 SING N N 44 JOS C5 O1A SING N N 45 JOS C5 H5 SING N N 46 JOS C6 C20 SING N N 47 JOS C6 C7 SING N N 48 JOS C6 H6 SING N N 49 JOS C20 C21 SING N N 50 JOS C20 H201 SING N N 51 JOS C20 H202 SING N N 52 JOS C21 O4 DOUB N N 53 JOS C21 H21 SING N N 54 JOS C7 C8 SING N N 55 JOS C7 H71 SING N N 56 JOS C7 H72 SING N N 57 JOS C8 C22 SING N N 58 JOS C8 H8 SING N N 59 JOS C22 H221 SING N N 60 JOS C22 H222 SING N N 61 JOS C22 H223 SING N N 62 JOS O3 HO3 SING N N 63 JOS C1A O5A SING N N 64 JOS C1A C2A SING N N 65 JOS C1A O1A SING N N 66 JOS C1A H1A SING N N 67 JOS C2A C3A SING N N 68 JOS C2A O2A SING N N 69 JOS C2A H2A SING N N 70 JOS C3A N3A SING N N 71 JOS C3A C4A SING N N 72 JOS C3A H3A SING N N 73 JOS C4A O1B SING N N 74 JOS C4A C5A SING N N 75 JOS C4A H4A SING N N 76 JOS C5A C6A SING N N 77 JOS C5A O5A SING N N 78 JOS C5A H5A SING N N 79 JOS C6A H6A1 SING N N 80 JOS C6A H6A2 SING N N 81 JOS C6A H6A3 SING N N 82 JOS C7A N3A SING N N 83 JOS C7A H7A1 SING N N 84 JOS C7A H7A2 SING N N 85 JOS C7A H7A3 SING N N 86 JOS O2A HO2A SING N N 87 JOS N3A C8A SING N N 88 JOS C1B O5B SING N N 89 JOS C1B C2B SING N N 90 JOS C1B O1B SING N N 91 JOS C1B H1B SING N N 92 JOS C2B C3B SING N N 93 JOS C2B H2B1 SING N N 94 JOS C2B H2B2 SING N N 95 JOS C3B C4B SING N N 96 JOS C3B C7B SING N N 97 JOS C3B O3B SING N N 98 JOS C4B O4B SING N N 99 JOS C4B C5B SING N N 100 JOS C4B H4B SING N N 101 JOS C5B C6B SING N N 102 JOS C5B O5B SING N N 103 JOS C5B H5B SING N N 104 JOS C6B H6B1 SING N N 105 JOS C6B H6B2 SING N N 106 JOS C6B H6B3 SING N N 107 JOS C7B H7B1 SING N N 108 JOS C7B H7B2 SING N N 109 JOS C7B H7B3 SING N N 110 JOS O3B HO3B SING N N 111 JOS O4B C1C SING N N 112 JOS C1C O1C DOUB N N 113 JOS C1C C2C SING N N 114 JOS C2C C3C SING N N 115 JOS C2C H2C1 SING N N 116 JOS C2C H2C2 SING N N 117 JOS C3C C4C SING N N 118 JOS C3C C5C SING N N 119 JOS C3C H3C SING N N 120 JOS C4C H4C1 SING N N 121 JOS C4C H4C2 SING N N 122 JOS C4C H4C3 SING N N 123 JOS C5C H5C1 SING N N 124 JOS C5C H5C2 SING N N 125 JOS C5C H5C3 SING N N 126 JOS C8A H8A1 SING N N 127 JOS C8A H8A2 SING N N 128 JOS C8A H8A3 SING N N 129 # # 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 JOS SMILES ACDLabs 10.04 "O=C(OC1C(O)(C)CC(OC1C)OC3C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C=CC=CCC(O)C(C)CC2CC=O)C)C(O)C3N(C)C)C)CC(C)C" JOS SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1[C@@H](CC(=O)O[C@H](C)\C=C/C=C/C[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(C)=O" JOS SMILES CACTVS 3.341 "CO[CH]1[CH](CC(=O)O[CH](C)C=CC=CC[CH](O)[CH](C)C[CH](CC=O)[CH]1O[CH]2O[CH](C)[CH](O[CH]3C[C](C)(O)[CH](OC(=O)CC(C)C)[CH](C)O3)[CH]([CH]2O)N(C)C)OC(C)=O" JOS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](/C=C\C=C\C[C@@H]1O)C)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O" JOS SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC(C(C(C(CC(=O)OC(C=CC=CCC1O)C)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O" JOS InChI InChI 1.03 "InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-15,18,23-27,29-31,34-41,46,49-50H,16-17,19-22H2,1-11H3/b14-12+,15-13-/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1" JOS InChIKey InChI 1.03 PDCICSSHRGGICK-BVVLUKMUSA-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 JOS "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-12,14-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name)" JOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-12,14-dien-6-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyl-oxan-3-yl]oxy-4-hydroxy-2,4-dimethyl-oxan-3-yl] 3-methylbutanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JOS "Create component" 2006-12-12 PDBJ JOS "Modify descriptor" 2011-06-04 RCSB JOS "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JOS _pdbx_chem_comp_synonyms.name JOSAMYCIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##