data_ROX # _chem_comp.id ROX _chem_comp.name ROXITHROMYCIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C41 H76 N2 O15" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-09-18 _chem_comp.pdbx_modified_date 2012-01-05 _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 837.047 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JZZ _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 ROX C10 C10 C 0 1 N N S 44.795 127.511 121.778 -3.854 2.920 -0.365 C10 ROX 1 ROX C11 C11 C 0 1 N N R 45.856 126.843 122.694 -2.709 3.002 0.626 C11 ROX 2 ROX C12 C12 C 0 1 N N S 45.614 126.752 124.208 -2.158 4.371 0.951 C12 ROX 3 ROX C13 C13 C 0 1 N N R 46.382 125.487 124.772 -0.811 4.238 1.695 C13 ROX 4 ROX O2 O2 O 0 1 N N N 45.698 124.363 124.282 0.227 3.884 0.788 O2 ROX 5 ROX C2 C2 C 0 1 N N R 45.696 122.299 123.223 2.223 2.820 -0.140 C2 ROX 6 ROX C3 C3 C 0 1 N N S 46.107 122.561 121.714 2.235 1.722 -1.175 C3 ROX 7 ROX C4 C4 C 0 1 N N S 45.096 122.183 120.687 0.968 1.457 -1.969 C4 ROX 8 ROX C5 C5 C 0 1 N N R 45.394 122.841 119.307 0.292 0.174 -1.508 C5 ROX 9 ROX C6 C6 C 0 1 N N R 44.586 124.044 118.746 -0.919 -0.222 -2.339 C6 ROX 10 ROX C7 C7 C 0 1 N N N 44.928 125.235 119.752 -2.218 -0.142 -1.548 C7 ROX 11 ROX C8 C8 C 0 1 N N R 44.685 126.742 119.273 -3.123 0.997 -2.021 C8 ROX 12 ROX C9 C9 C 0 1 N N N 45.220 127.691 120.353 -3.954 1.496 -0.869 C9 ROX 13 ROX N2 N2 N 0 1 N N N 45.963 128.673 120.011 -4.776 0.692 -0.299 N2 ROX 14 ROX C1 C1 C 0 1 N N N 46.406 123.210 124.271 1.025 2.832 0.777 C1 ROX 15 ROX O1 O1 O 0 1 N N N 47.409 123.000 124.956 0.854 1.861 1.483 O1 ROX 16 ROX O3 O3 O 0 1 N N N 47.460 122.101 121.501 2.679 0.501 -0.559 O3 ROX 17 ROX O7 O7 O 0 1 N N N 45.178 121.814 118.324 -0.018 0.213 -0.121 O7 ROX 18 ROX C34 C34 C 0 1 N N N 44.340 128.949 122.135 -3.754 3.861 -1.554 C34 ROX 19 ROX C33 C33 C 0 1 N N N 43.284 127.247 118.655 -4.065 0.474 -3.114 C33 ROX 20 ROX C35 C35 C 0 1 N N N 44.081 126.432 124.399 -3.134 5.113 1.876 C35 ROX 21 ROX O11 O11 O 0 1 N N N 47.155 127.434 122.621 -1.665 2.116 0.220 O11 ROX 22 ROX O12 O12 O 0 1 N N N 46.002 127.935 124.875 -1.898 5.185 -0.194 O12 ROX 23 ROX C36 C36 C 0 1 N N N 46.476 125.476 126.310 -0.952 3.338 2.911 C36 ROX 24 ROX C30 C30 C 0 1 N N N 45.875 120.787 123.492 2.449 4.199 -0.759 C30 ROX 25 ROX C32 C32 C 0 1 N N N 43.035 123.895 118.724 -0.725 -1.699 -2.759 C32 ROX 26 ROX O10 O10 O 0 1 N N N 45.216 124.453 117.480 -1.004 0.543 -3.541 O10 ROX 27 ROX C22 C22 C 0 1 N N S 46.337 121.006 118.023 0.457 -0.918 0.613 C22 ROX 28 ROX C23 C23 C 0 1 N N R 45.983 119.749 117.259 -0.266 -0.992 1.961 C23 ROX 29 ROX C24 C24 C 0 1 N N S 47.233 119.059 116.641 0.204 -2.240 2.715 C24 ROX 30 ROX C25 C25 C 0 1 N N N 47.905 120.114 115.774 -0.055 -3.475 1.848 C25 ROX 31 ROX C26 C26 C 0 1 N N R 48.271 121.283 116.682 0.659 -3.305 0.505 C26 ROX 32 ROX O9 O9 O 0 1 N N N 47.076 121.902 117.265 0.199 -2.111 -0.131 O9 ROX 33 ROX N1 N1 N 0 1 N N N 46.928 117.780 115.994 -0.539 -2.360 3.977 N1 ROX 34 ROX C27 C27 C 0 1 N N N 48.984 122.327 115.745 0.356 -4.509 -0.391 C27 ROX 35 ROX O8 O8 O 0 1 N N N 45.366 118.900 118.224 0.037 0.174 2.730 O8 ROX 36 ROX C28 C28 C 0 1 N N N 48.112 116.917 115.931 -1.965 -2.608 3.726 C28 ROX 37 ROX C14 C14 C 0 1 N N R 48.582 122.784 122.043 4.098 0.304 -0.611 C14 ROX 38 ROX C15 C15 C 0 1 N N N 49.857 122.614 121.131 4.455 -0.955 0.181 C15 ROX 39 ROX C16 C16 C 0 1 N N R 50.750 123.901 121.284 5.963 -1.201 0.105 C16 ROX 40 ROX C17 C17 C 0 1 N N S 49.909 124.854 120.429 6.427 -1.250 -1.347 C17 ROX 41 ROX C18 C18 C 0 1 N N S 48.411 124.713 120.698 5.867 -0.131 -2.210 C18 ROX 42 ROX O4 O4 O 0 1 N N N 48.250 124.148 122.003 4.496 0.131 -1.966 O4 ROX 43 ROX O5 O5 O 0 1 N N N 51.990 123.545 120.686 6.232 -2.484 0.704 O5 ROX 44 ROX O6 O6 O 0 1 N N N 50.028 124.641 119.055 6.056 -2.515 -1.915 O6 ROX 45 ROX C20 C20 C 0 1 N N N 52.910 124.600 120.967 5.835 -2.580 2.074 C20 ROX 46 ROX C29 C29 C 0 1 N N N 46.086 117.736 114.771 0.036 -3.409 4.828 C29 ROX 47 ROX C21 C21 C 0 1 N N N 47.694 126.060 120.477 6.700 1.144 -2.088 C21 ROX 48 ROX C37 C37 C 0 1 N N N 47.255 124.368 126.852 0.363 3.327 3.693 C37 ROX 49 ROX C31 C31 C 0 1 N N N 44.595 120.698 120.613 0.025 2.646 -2.009 C31 ROX 50 ROX C19 C19 C 0 1 N N N 51.246 124.200 122.631 6.720 -0.142 0.903 C19 ROX 51 ROX C38 C38 C 0 1 N N N 47.378 130.036 118.775 -5.678 -1.476 0.126 C38 ROX 52 ROX C39 C39 C 0 1 N N N 47.528 132.261 119.579 -4.348 -3.468 0.199 C39 ROX 53 ROX C40 C40 C 0 1 N N N 46.663 133.266 120.329 -4.375 -4.956 -0.157 C40 ROX 54 ROX C41 C41 C 0 1 N N N 47.378 135.134 121.530 -4.387 -6.464 -2.020 C41 ROX 55 ROX O13 O13 O 0 1 N N N 46.403 129.008 118.744 -4.794 -0.677 -0.663 O13 ROX 56 ROX O14 O14 O 0 1 N N N 46.822 131.064 119.540 -5.551 -2.846 -0.257 O14 ROX 57 ROX O15 O15 O 0 1 N N N 47.373 134.487 120.304 -4.363 -5.105 -1.578 O15 ROX 58 ROX H10 H10 H 0 1 N N N 43.981 126.765 121.936 -4.792 3.143 0.168 H10 ROX 59 ROX H11 H11 H 0 1 N N N 45.767 125.825 122.246 -3.117 2.573 1.579 H11 ROX 60 ROX H13 H13 H 0 1 N N N 47.443 125.497 124.430 -0.586 5.256 2.089 H13 ROX 61 ROX H2 H2 H 0 1 N N N 44.629 122.592 123.358 3.101 2.639 0.530 H2 ROX 62 ROX H3 H3 H 0 1 N N N 46.109 123.662 121.542 3.028 1.971 -1.921 H3 ROX 63 ROX H4 H4 H 0 1 N N N 44.165 122.639 121.098 1.290 1.275 -3.023 H4 ROX 64 ROX H5 H5 H 0 1 N N N 46.407 123.267 119.493 1.033 -0.648 -1.629 H5 ROX 65 ROX H71 1H7 H 0 1 N N N 44.379 125.067 120.708 -2.769 -1.083 -1.696 H71 ROX 66 ROX H72 2H7 H 0 1 N N N 45.985 125.130 120.088 -2.046 -0.049 -0.482 H72 ROX 67 ROX H8 H8 H 0 1 N N N 45.254 126.757 118.314 -2.516 1.793 -2.432 H8 ROX 68 ROX H341 1H34 H 0 0 N N N 43.578 129.428 121.477 -2.845 3.644 -2.114 H341 ROX 69 ROX H342 2H34 H 0 0 N N N 43.980 128.969 123.190 -4.621 3.724 -2.200 H342 ROX 70 ROX H343 3H34 H 0 0 N N N 45.234 129.611 122.205 -3.725 4.892 -1.200 H343 ROX 71 ROX H331 1H33 H 0 0 N N N 43.114 128.297 118.321 -4.676 -0.334 -2.710 H331 ROX 72 ROX H332 2H33 H 0 0 N N N 43.036 126.579 117.797 -4.712 1.283 -3.454 H332 ROX 73 ROX H333 3H33 H 0 0 N N N 42.484 126.996 119.390 -3.478 0.101 -3.953 H333 ROX 74 ROX H351 1H35 H 0 0 N N N 43.905 126.365 125.498 -3.262 4.545 2.798 H351 ROX 75 ROX H352 2H35 H 0 0 N N N 43.410 127.162 123.888 -2.735 6.100 2.109 H352 ROX 76 ROX H353 3H35 H 0 0 N N N 43.747 125.524 123.843 -4.098 5.218 1.378 H353 ROX 77 ROX HO11 HO11 H 0 0 N N N 47.804 127.025 123.181 -0.970 1.998 0.881 HO11 ROX 78 ROX HO12 HO12 H 0 0 N N N 45.852 127.878 125.811 -1.546 6.060 0.017 HO12 ROX 79 ROX H361 1H36 H 0 0 N N N 46.869 126.449 126.684 -1.752 3.712 3.550 H361 ROX 80 ROX H362 2H36 H 0 0 N N N 45.457 125.496 126.763 -1.190 2.325 2.587 H362 ROX 81 ROX H301 1H30 H 0 0 N N N 45.586 120.602 124.553 1.660 4.406 -1.482 H301 ROX 82 ROX H302 2H30 H 0 0 N N N 45.316 120.146 122.770 2.433 4.956 0.025 H302 ROX 83 ROX H303 3H30 H 0 0 N N N 46.899 120.419 123.248 3.417 4.217 -1.261 H303 ROX 84 ROX H321 1H32 H 0 0 N N N 42.455 124.758 118.321 -0.651 -2.323 -1.868 H321 ROX 85 ROX H322 2H32 H 0 0 N N N 42.756 122.967 118.172 -1.576 -2.021 -3.359 H322 ROX 86 ROX H323 3H32 H 0 0 N N N 42.668 123.642 119.746 0.189 -1.793 -3.345 H323 ROX 87 ROX HO10 HO10 H 0 0 N N N 44.722 125.188 117.137 -1.763 0.319 -4.096 HO10 ROX 88 ROX H22 H22 H 0 1 N N N 46.871 120.608 118.917 1.529 -0.819 0.780 H22 ROX 89 ROX H23 H23 H 0 1 N N N 45.316 119.978 116.394 -1.341 -1.050 1.794 H23 ROX 90 ROX H24 H24 H 0 1 N N N 47.956 118.724 117.420 1.270 -2.159 2.925 H24 ROX 91 ROX H251 1H25 H 0 0 N N N 48.776 119.717 115.201 0.326 -4.362 2.354 H251 ROX 92 ROX H252 2H25 H 0 0 N N N 47.284 120.419 114.899 -1.127 -3.584 1.679 H252 ROX 93 ROX H26 H26 H 0 1 N N N 48.912 120.943 117.528 1.734 -3.237 0.671 H26 ROX 94 ROX H271 1H27 H 0 0 N N N 49.251 123.181 116.409 -0.708 -4.526 -0.628 H271 ROX 95 ROX H272 2H27 H 0 0 N N N 49.849 121.907 115.180 0.932 -4.430 -1.312 H272 ROX 96 ROX H273 3H27 H 0 0 N N N 48.378 122.620 114.855 0.627 -5.427 0.131 H273 ROX 97 ROX HO8 HO8 H 0 1 N N N 45.143 118.110 117.744 -0.470 0.956 2.474 HO8 ROX 98 ROX H281 1H28 H 0 0 N N N 47.879 115.943 115.438 -2.079 -3.534 3.163 H281 ROX 99 ROX H282 2H28 H 0 0 N N N 48.967 117.432 115.435 -2.492 -2.693 4.676 H282 ROX 100 ROX H283 3H28 H 0 0 N N N 48.562 116.767 116.939 -2.382 -1.781 3.152 H283 ROX 101 ROX H14 H14 H 0 1 N N N 48.806 122.389 123.061 4.586 1.174 -0.178 H14 ROX 102 ROX H151 1H15 H 0 0 N N N 50.417 121.674 121.347 4.159 -0.824 1.223 H151 ROX 103 ROX H152 2H15 H 0 0 N N N 49.598 122.394 120.068 3.923 -1.811 -0.238 H152 ROX 104 ROX H17 H17 H 0 1 N N N 50.307 125.854 120.718 7.527 -1.191 -1.363 H17 ROX 105 ROX H18 H18 H 0 1 N N N 47.921 124.017 119.976 5.949 -0.463 -3.268 H18 ROX 106 ROX HO6 HO6 H 0 1 N N N 49.506 125.232 118.524 6.318 -2.623 -2.839 HO6 ROX 107 ROX H201 1H20 H 0 0 N N N 53.882 124.320 120.498 4.762 -2.406 2.155 H201 ROX 108 ROX H202 2H20 H 0 0 N N N 52.539 125.600 120.643 6.072 -3.575 2.451 H202 ROX 109 ROX H203 3H20 H 0 0 N N N 52.998 124.825 122.055 6.370 -1.833 2.660 H203 ROX 110 ROX H291 1H29 H 0 0 N N N 45.853 116.762 114.278 1.048 -3.128 5.118 H291 ROX 111 ROX H292 2H29 H 0 0 N N N 45.123 118.255 114.990 -0.577 -3.529 5.721 H292 ROX 112 ROX H293 3H29 H 0 0 N N N 46.539 118.413 114.010 0.064 -4.350 4.278 H293 ROX 113 ROX H211 1H21 H 0 0 N N N 46.601 125.957 120.673 7.722 0.942 -2.408 H211 ROX 114 ROX H212 2H21 H 0 0 N N N 48.149 126.876 121.084 6.269 1.922 -2.719 H212 ROX 115 ROX H213 3H21 H 0 0 N N N 47.895 126.475 119.462 6.703 1.479 -1.050 H213 ROX 116 ROX H371 1H37 H 0 0 N N N 47.323 124.360 127.964 0.262 2.681 4.565 H371 ROX 117 ROX H372 2H37 H 0 0 N N N 46.861 123.394 126.477 1.163 2.953 3.054 H372 ROX 118 ROX H373 3H37 H 0 0 N N N 48.273 124.347 126.398 0.601 4.340 4.017 H373 ROX 119 ROX H311 1H31 H 0 0 N N N 43.838 120.415 119.844 0.529 3.494 -2.470 H311 ROX 120 ROX H312 2H31 H 0 0 N N N 45.479 120.027 120.507 -0.860 2.388 -2.592 H312 ROX 121 ROX H313 3H31 H 0 0 N N N 44.212 120.399 121.617 -0.273 2.908 -0.994 H313 ROX 122 ROX H191 1H19 H 0 0 N N N 51.878 125.111 122.739 6.409 -0.182 1.946 H191 ROX 123 ROX H192 2H19 H 0 0 N N N 50.389 124.252 123.342 7.791 -0.335 0.836 H192 ROX 124 ROX H193 3H19 H 0 0 N N N 51.792 123.315 123.033 6.503 0.845 0.495 H193 ROX 125 ROX H381 1H38 H 0 0 N N N 48.374 129.695 119.142 -5.423 -1.367 1.180 H381 ROX 126 ROX H382 2H38 H 0 0 N N N 47.713 130.363 117.763 -6.705 -1.148 -0.034 H382 ROX 127 ROX H391 1H39 H 0 0 N N N 47.839 132.618 118.569 -4.268 -3.355 1.280 H391 ROX 128 ROX H392 2H39 H 0 0 N N N 48.549 132.152 120.013 -3.490 -2.995 -0.280 H392 ROX 129 ROX H401 1H40 H 0 0 N N N 45.625 133.346 119.927 -3.500 -5.447 0.268 H401 ROX 130 ROX H402 2H40 H 0 0 N N N 46.385 132.934 121.356 -5.280 -5.410 0.248 H402 ROX 131 ROX H411 1H41 H 0 0 N N N 47.938 136.097 121.510 -4.376 -6.492 -3.109 H411 ROX 132 ROX H412 2H41 H 0 0 N N N 46.338 135.284 121.905 -3.512 -6.987 -1.634 H412 ROX 133 ROX H413 3H41 H 0 0 N N N 47.765 134.464 122.332 -5.291 -6.949 -1.653 H413 ROX 134 # 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 ROX C10 C11 SING N N 1 ROX C10 C9 SING N N 2 ROX C10 C34 SING N N 3 ROX C10 H10 SING N N 4 ROX C11 C12 SING N N 5 ROX C11 O11 SING N N 6 ROX C11 H11 SING N N 7 ROX C12 C13 SING N N 8 ROX C12 C35 SING N N 9 ROX C12 O12 SING N N 10 ROX C13 O2 SING N N 11 ROX C13 C36 SING N N 12 ROX C13 H13 SING N N 13 ROX O2 C1 SING N N 14 ROX C2 C3 SING N N 15 ROX C2 C1 SING N N 16 ROX C2 C30 SING N N 17 ROX C2 H2 SING N N 18 ROX C3 C4 SING N N 19 ROX C3 O3 SING N N 20 ROX C3 H3 SING N N 21 ROX C4 C5 SING N N 22 ROX C4 C31 SING N N 23 ROX C4 H4 SING N N 24 ROX C5 C6 SING N N 25 ROX C5 O7 SING N N 26 ROX C5 H5 SING N N 27 ROX C6 C7 SING N N 28 ROX C6 C32 SING N N 29 ROX C6 O10 SING N N 30 ROX C7 C8 SING N N 31 ROX C7 H71 SING N N 32 ROX C7 H72 SING N N 33 ROX C8 C9 SING N N 34 ROX C8 C33 SING N N 35 ROX C8 H8 SING N N 36 ROX C9 N2 DOUB N E 37 ROX N2 O13 SING N N 38 ROX C1 O1 DOUB N N 39 ROX O3 C14 SING N N 40 ROX O7 C22 SING N N 41 ROX C34 H341 SING N N 42 ROX C34 H342 SING N N 43 ROX C34 H343 SING N N 44 ROX C33 H331 SING N N 45 ROX C33 H332 SING N N 46 ROX C33 H333 SING N N 47 ROX C35 H351 SING N N 48 ROX C35 H352 SING N N 49 ROX C35 H353 SING N N 50 ROX O11 HO11 SING N N 51 ROX O12 HO12 SING N N 52 ROX C36 C37 SING N N 53 ROX C36 H361 SING N N 54 ROX C36 H362 SING N N 55 ROX C30 H301 SING N N 56 ROX C30 H302 SING N N 57 ROX C30 H303 SING N N 58 ROX C32 H321 SING N N 59 ROX C32 H322 SING N N 60 ROX C32 H323 SING N N 61 ROX O10 HO10 SING N N 62 ROX C22 C23 SING N N 63 ROX C22 O9 SING N N 64 ROX C22 H22 SING N N 65 ROX C23 C24 SING N N 66 ROX C23 O8 SING N N 67 ROX C23 H23 SING N N 68 ROX C24 C25 SING N N 69 ROX C24 N1 SING N N 70 ROX C24 H24 SING N N 71 ROX C25 C26 SING N N 72 ROX C25 H251 SING N N 73 ROX C25 H252 SING N N 74 ROX C26 O9 SING N N 75 ROX C26 C27 SING N N 76 ROX C26 H26 SING N N 77 ROX N1 C28 SING N N 78 ROX N1 C29 SING N N 79 ROX C27 H271 SING N N 80 ROX C27 H272 SING N N 81 ROX C27 H273 SING N N 82 ROX O8 HO8 SING N N 83 ROX C28 H281 SING N N 84 ROX C28 H282 SING N N 85 ROX C28 H283 SING N N 86 ROX C14 C15 SING N N 87 ROX C14 O4 SING N N 88 ROX C14 H14 SING N N 89 ROX C15 C16 SING N N 90 ROX C15 H151 SING N N 91 ROX C15 H152 SING N N 92 ROX C16 C17 SING N N 93 ROX C16 O5 SING N N 94 ROX C16 C19 SING N N 95 ROX C17 C18 SING N N 96 ROX C17 O6 SING N N 97 ROX C17 H17 SING N N 98 ROX C18 O4 SING N N 99 ROX C18 C21 SING N N 100 ROX C18 H18 SING N N 101 ROX O5 C20 SING N N 102 ROX O6 HO6 SING N N 103 ROX C20 H201 SING N N 104 ROX C20 H202 SING N N 105 ROX C20 H203 SING N N 106 ROX C29 H291 SING N N 107 ROX C29 H292 SING N N 108 ROX C29 H293 SING N N 109 ROX C21 H211 SING N N 110 ROX C21 H212 SING N N 111 ROX C21 H213 SING N N 112 ROX C37 H371 SING N N 113 ROX C37 H372 SING N N 114 ROX C37 H373 SING N N 115 ROX C31 H311 SING N N 116 ROX C31 H312 SING N N 117 ROX C31 H313 SING N N 118 ROX C19 H191 SING N N 119 ROX C19 H192 SING N N 120 ROX C19 H193 SING N N 121 ROX C38 O13 SING N N 122 ROX C38 O14 SING N N 123 ROX C38 H381 SING N N 124 ROX C38 H382 SING N N 125 ROX C39 C40 SING N N 126 ROX C39 O14 SING N N 127 ROX C39 H391 SING N N 128 ROX C39 H392 SING N N 129 ROX C40 O15 SING N N 130 ROX C40 H401 SING N N 131 ROX C40 H402 SING N N 132 ROX C41 O15 SING N N 133 ROX C41 H411 SING N N 134 ROX C41 H412 SING N N 135 ROX C41 H413 SING N N 136 # 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 ROX SMILES ACDLabs 10.04 "O=C3OC(CC)C(O)(C)C(O)C(\C(=N\OCOCCOC)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C" ROX InChI InChI 1.03 ;InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 ; ROX InChIKey InChI 1.03 RXZBMPWDPOLZGW-XMRMVWPWSA-N ROX SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C)O" ROX SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)C(=NOCOCCOC)[CH](C)[CH](O)[C]1(C)O" ROX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O" ROX SMILES "OpenEye OEToolkits" 1.7.5 "CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)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 ROX "SYSTEMATIC NAME" ACDLabs 10.04 ;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione 10-{O-[(2-methoxyethoxy)methyl]oxime} (non-preferred name) ; ROX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ROX "Create component" 2001-09-18 RCSB ROX "Modify descriptor" 2011-06-04 RCSB ROX "Modify descriptor" 2012-01-05 RCSB ROX "Modify coordinates" 2012-01-05 RCSB #