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                    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                        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        ? 
_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 4.591  -0.077 1.409  C10  ROX 1   
ROX C11  C11  C 0 1 N N R 45.856 126.843 122.694 3.729  -1.076 0.751  C11  ROX 2   
ROX C12  C12  C 0 1 N N S 45.614 126.752 124.208 4.114  -2.465 1.129  C12  ROX 3   
ROX C13  C13  C 0 1 N N R 46.382 125.487 124.772 3.106  -3.495 0.348  C13  ROX 4   
ROX O2   O2   O 0 1 N N N 45.698 124.363 124.282 1.905  -3.567 1.147  O2   ROX 5   
ROX C2   C2   C 0 1 N N R 45.696 122.299 123.223 -0.472 -2.952 1.445  C2   ROX 6   
ROX C3   C3   C 0 1 N N S 46.107 122.561 121.714 -1.178 -1.672 1.229  C3   ROX 7   
ROX C4   C4   C 0 1 N N S 45.096 122.183 120.687 -1.111 -0.772 2.446  C4   ROX 8   
ROX C5   C5   C 0 1 N N R 45.394 122.841 119.307 -1.051 0.672  1.998  C5   ROX 9   
ROX C6   C6   C 0 1 N N R 44.586 124.044 118.746 0.215  1.353  2.509  C6   ROX 10  
ROX C7   C7   C 0 1 N N N 44.928 125.235 119.752 1.451  0.574  2.313  C7   ROX 11  
ROX C8   C8   C 0 1 N N R 44.685 126.742 119.273 2.706  1.284  2.703  C8   ROX 12  
ROX C9   C9   C 0 1 N N N 45.220 127.691 120.353 3.757  1.196  1.641  C9   ROX 13  
ROX N2   N2   N 0 1 N N N 45.963 128.673 120.011 3.923  2.281  0.955  N2   ROX 14  
ROX C1   C1   C 0 1 N N N 46.406 123.210 124.271 0.808  -3.031 0.655  C1   ROX 15  
ROX O1   O1   O 0 1 N N N 47.409 123.000 124.956 0.702  -2.611 -0.501 O1   ROX 16  
ROX O3   O3   O 0 1 N N N 47.460 122.101 121.501 -2.623 -2.002 0.936  O3   ROX 17  
ROX O7   O7   O 0 1 N N N 45.178 121.814 118.324 -2.241 1.369  2.381  O7   ROX 18  
ROX C34  C34  C 0 1 N N N 44.340 128.949 122.135 5.745  0.343  0.482  C34  ROX 19  
ROX C33  C33  C 0 1 N N N 43.284 127.247 118.655 3.256  0.644  4.054  C33  ROX 20  
ROX C35  C35  C 0 1 N N N 44.081 126.432 124.399 3.960  -2.738 2.559  C35  ROX 21  
ROX O11  O11  O 0 1 N N N 47.155 127.434 122.621 3.903  -0.887 -0.668 O11  ROX 22  
ROX O12  O12  O 0 1 N N N 46.002 127.935 124.875 5.424  -2.734 0.762  O12  ROX 23  
ROX C36  C36  C 0 1 N N N 46.476 125.476 126.310 3.775  -4.839 0.388  C36  ROX 24  
ROX C30  C30  C 0 1 N N N 45.875 120.787 123.492 -1.412 -4.173 1.153  C30  ROX 25  
ROX C32  C32  C 0 1 N N N 43.035 123.895 118.724 -0.062 1.568  4.063  C32  ROX 26  
ROX O10  O10  O 0 1 N N N 45.216 124.453 117.480 0.339  2.688  1.980  O10  ROX 27  
ROX C22  C22  C 0 1 N N S 46.337 121.006 118.023 -2.888 1.776  1.173  C22  ROX 28  
ROX C23  C23  C 0 1 N N R 45.983 119.749 117.259 -4.290 2.297  1.498  C23  ROX 29  
ROX C24  C24  C 0 1 N N S 47.233 119.059 116.641 -4.988 2.698  0.193  C24  ROX 30  
ROX C25  C25  C 0 1 N N N 47.905 120.114 115.774 -4.087 3.681  -0.562 C25  ROX 31  
ROX C26  C26  C 0 1 N N R 48.271 121.283 116.682 -2.700 3.057  -0.731 C26  ROX 32  
ROX O9   O9   O 0 1 N N N 47.076 121.902 117.265 -2.124 2.807  0.550  O9   ROX 33  
ROX N1   N1   N 0 1 N N N 46.928 117.780 115.994 -6.274 3.341  0.496  N1   ROX 34  
ROX C27  C27  C 0 1 N N N 48.984 122.327 115.745 -1.802 4.018  -1.513 C27  ROX 35  
ROX O8   O8   O 0 1 N N N 45.366 118.900 118.224 -5.043 1.271  2.147  O8   ROX 36  
ROX C28  C28  C 0 1 N N N 48.112 116.917 115.931 -5.962 4.642  1.102  C28  ROX 37  
ROX C14  C14  C 0 1 N N R 48.582 122.784 122.043 -2.757 -2.047 -0.493 C14  ROX 38  
ROX C15  C15  C 0 1 N N N 49.857 122.614 121.131 -4.110 -2.669 -0.835 C15  ROX 39  
ROX C16  C16  C 0 1 N N R 50.750 123.901 121.284 -4.285 -2.741 -2.351 C16  ROX 40  
ROX C17  C17  C 0 1 N N S 49.909 124.854 120.429 -3.940 -1.412 -3.010 C17  ROX 41  
ROX C18  C18  C 0 1 N N S 48.411 124.713 120.698 -2.737 -0.708 -2.411 C18  ROX 42  
ROX O4   O4   O 0 1 N N N 48.250 124.148 122.003 -2.695 -0.725 -1.000 O4   ROX 43  
ROX O5   O5   O 0 1 N N N 51.990 123.545 120.686 -5.667 -3.040 -2.629 O5   ROX 44  
ROX O6   O6   O 0 1 N N N 50.028 124.641 119.055 -5.081 -0.542 -2.935 O6   ROX 45  
ROX C20  C20  C 0 1 N N N 52.910 124.600 120.967 -5.780 -3.191 -4.045 C20  ROX 46  
ROX C29  C29  C 0 1 N N N 46.086 117.736 114.771 -6.920 3.620  -0.793 C29  ROX 47  
ROX C21  C21  C 0 1 N N N 47.694 126.060 120.477 -1.430 -1.222 -3.016 C21  ROX 48  
ROX C37  C37  C 0 1 N N N 47.255 124.368 126.852 2.970  -5.835 -0.450 C37  ROX 49  
ROX C31  C31  C 0 1 N N N 44.595 120.698 120.613 -2.442 -0.973 3.242  C31  ROX 50  
ROX C19  C19  C 0 1 N N N 51.246 124.200 122.631 -3.436 -3.876 -2.928 C19  ROX 51  
ROX C38  C38  C 0 1 N N N 47.378 130.036 118.775 4.758  3.607  -0.706 C38  ROX 52  
ROX C39  C39  C 0 1 N N N 47.528 132.261 119.579 4.933  3.014  -2.915 C39  ROX 53  
ROX C40  C40  C 0 1 N N N 46.663 133.266 120.329 5.801  3.051  -4.175 C40  ROX 54  
ROX C41  C41  C 0 1 N N N 47.378 135.134 121.530 7.755  2.362  -5.161 C41  ROX 55  
ROX O13  O13  O 0 1 N N N 46.403 129.008 118.744 4.786  2.284  -0.167 O13  ROX 56  
ROX O14  O14  O 0 1 N N N 46.822 131.064 119.540 5.615  3.675  -1.848 O14  ROX 57  
ROX O15  O15  O 0 1 N N N 47.373 134.487 120.304 6.991  2.289  -3.956 O15  ROX 58  
ROX H10  H10  H 0 1 N N N 43.981 126.765 121.936 4.946  -0.456 2.296  H10  ROX 59  
ROX H11  H11  H 0 1 N N N 45.767 125.825 122.246 2.656  -0.912 0.997  H11  ROX 60  
ROX H13  H13  H 0 1 N N N 47.443 125.497 124.430 2.935  -3.109 -0.572 H13  ROX 61  
ROX H2   H2   H 0 1 N N N 44.629 122.592 123.358 -0.186 -3.053 2.486  H2   ROX 62  
ROX H3   H3   H 0 1 N N N 46.109 123.662 121.542 -0.709 -1.220 0.362  H3   ROX 63  
ROX H4   H4   H 0 1 N N N 44.165 122.639 121.098 -0.267 -1.078 2.994  H4   ROX 64  
ROX H5   H5   H 0 1 N N N 46.407 123.267 119.493 -0.965 0.715  0.846  H5   ROX 65  
ROX H71  1H7  H 0 1 N N N 44.379 125.067 120.708 1.393  -0.429 2.797  H71  ROX 66  
ROX H72  2H7  H 0 1 N N N 45.985 125.130 120.088 1.551  0.338  1.248  H72  ROX 67  
ROX H8   H8   H 0 1 N N N 45.254 126.757 118.314 2.475  2.321  2.923  H8   ROX 68  
ROX H341 1H34 H 0 0 N N N 43.578 129.428 121.477 6.207  1.253  0.866  H341 ROX 69  
ROX H342 2H34 H 0 0 N N N 43.980 128.969 123.190 6.488  -0.453 0.444  H342 ROX 70  
ROX H343 3H34 H 0 0 N N N 45.234 129.611 122.205 5.358  0.528  -0.520 H343 ROX 71  
ROX H331 1H33 H 0 0 N N N 43.114 128.297 118.321 3.463  -0.415 3.897  H331 ROX 72  
ROX H332 2H33 H 0 0 N N N 43.036 126.579 117.797 4.172  1.153  4.351  H332 ROX 73  
ROX H333 3H33 H 0 0 N N N 42.484 126.996 119.390 2.508  0.755  4.840  H333 ROX 74  
ROX H351 1H35 H 0 0 N N N 43.905 126.365 125.498 2.919  -2.596 2.847  H351 ROX 75  
ROX H352 2H35 H 0 0 N N N 43.410 127.162 123.888 4.257  -3.766 2.767  H352 ROX 76  
ROX H353 3H35 H 0 0 N N N 43.747 125.524 123.843 4.591  -2.056 3.129  H353 ROX 77  
ROX HO11 HO11 H 0 0 N N N 47.804 127.025 123.181 3.630  0.019  -0.866 HO11 ROX 78  
ROX HO12 HO12 H 0 0 N N N 45.852 127.878 125.811 5.609  -3.644 1.033  HO12 ROX 79  
ROX H361 1H36 H 0 0 N N N 46.869 126.449 126.684 3.826  -5.189 1.419  H361 ROX 80  
ROX H362 2H36 H 0 0 N N N 45.457 125.496 126.763 4.783  -4.755 -0.018 H362 ROX 81  
ROX H301 1H30 H 0 0 N N N 45.586 120.602 124.553 -0.924 -5.093 1.477  H301 ROX 82  
ROX H302 2H30 H 0 0 N N N 45.316 120.146 122.770 -2.349 -4.048 1.696  H302 ROX 83  
ROX H303 3H30 H 0 0 N N N 46.899 120.419 123.248 -1.616 -4.227 0.084  H303 ROX 84  
ROX H321 1H32 H 0 0 N N N 42.455 124.758 118.321 -0.228 0.602  4.540  H321 ROX 85  
ROX H322 2H32 H 0 0 N N N 42.756 122.967 118.172 0.799  2.056  4.521  H322 ROX 86  
ROX H323 3H32 H 0 0 N N N 42.668 123.642 119.746 -0.945 2.194  4.192  H323 ROX 87  
ROX HO10 HO10 H 0 0 N N N 44.722 125.188 117.137 0.456  2.600  1.024  HO10 ROX 88  
ROX H22  H22  H 0 1 N N N 46.871 120.608 118.917 -2.966 0.924  0.499  H22  ROX 89  
ROX H23  H23  H 0 1 N N N 45.316 119.978 116.394 -4.216 3.165  2.153  H23  ROX 90  
ROX H24  H24  H 0 1 N N N 47.956 118.724 117.420 -5.158 1.812  -0.419 H24  ROX 91  
ROX H251 1H25 H 0 0 N N N 48.776 119.717 115.201 -4.003 4.608  0.004  H251 ROX 92  
ROX H252 2H25 H 0 0 N N N 47.284 120.419 114.899 -4.515 3.888  -1.543 H252 ROX 93  
ROX H26  H26  H 0 1 N N N 48.912 120.943 117.528 -2.789 2.118  -1.278 H26  ROX 94  
ROX H271 1H27 H 0 0 N N N 49.251 123.181 116.409 -0.816 3.573  -1.639 H271 ROX 95  
ROX H272 2H27 H 0 0 N N N 49.849 121.907 115.180 -2.242 4.209  -2.492 H272 ROX 96  
ROX H273 3H27 H 0 0 N N N 48.378 122.620 114.855 -1.711 4.956  -0.966 H273 ROX 97  
ROX HO8  HO8  H 0 1 N N N 45.143 118.110 117.744 -4.569 1.050  2.961  HO8  ROX 98  
ROX H281 1H28 H 0 0 N N N 47.879 115.943 115.438 -5.510 5.293  0.354  H281 ROX 99  
ROX H282 2H28 H 0 0 N N N 48.967 117.432 115.435 -6.880 5.099  1.473  H282 ROX 100 
ROX H283 3H28 H 0 0 N N N 48.562 116.767 116.939 -5.267 4.501  1.929  H283 ROX 101 
ROX H14  H14  H 0 1 N N N 48.806 122.389 123.061 -1.952 -2.662 -0.887 H14  ROX 102 
ROX H151 1H15 H 0 0 N N N 50.417 121.674 121.347 -4.163 -3.675 -0.413 H151 ROX 103 
ROX H152 2H15 H 0 0 N N N 49.598 122.394 120.068 -4.908 -2.062 -0.402 H152 ROX 104 
ROX H17  H17  H 0 1 N N N 50.307 125.854 120.718 -3.742 -1.595 -4.080 H17  ROX 105 
ROX H18  H18  H 0 1 N N N 47.921 124.017 119.976 -2.813 0.364  -2.710 H18  ROX 106 
ROX HO6  HO6  H 0 1 N N N 49.506 125.232 118.524 -4.828 0.288  -3.361 HO6  ROX 107 
ROX H201 1H20 H 0 0 N N N 53.882 124.320 120.498 -5.353 -2.319 -4.539 H201 ROX 108 
ROX H202 2H20 H 0 0 N N N 52.539 125.600 120.643 -5.242 -4.086 -4.359 H202 ROX 109 
ROX H203 3H20 H 0 0 N N N 52.998 124.825 122.055 -6.831 -3.286 -4.318 H203 ROX 110 
ROX H291 1H29 H 0 0 N N N 45.853 116.762 114.278 -7.854 4.155  -0.623 H291 ROX 111 
ROX H292 2H29 H 0 0 N N N 45.123 118.255 114.990 -6.258 4.231  -1.407 H292 ROX 112 
ROX H293 3H29 H 0 0 N N N 46.539 118.413 114.010 -7.128 2.681  -1.307 H293 ROX 113 
ROX H211 1H21 H 0 0 N N N 46.601 125.957 120.673 -1.434 -1.045 -4.092 H211 ROX 114 
ROX H212 2H21 H 0 0 N N N 48.149 126.876 121.084 -0.589 -0.696 -2.564 H212 ROX 115 
ROX H213 3H21 H 0 0 N N N 47.895 126.475 119.462 -1.337 -2.290 -2.824 H213 ROX 116 
ROX H371 1H37 H 0 0 N N N 47.323 124.360 127.964 3.455  -6.810 -0.421 H371 ROX 117 
ROX H372 2H37 H 0 0 N N N 46.861 123.394 126.477 1.961  -5.919 -0.044 H372 ROX 118 
ROX H373 3H37 H 0 0 N N N 48.273 124.347 126.398 2.919  -5.484 -1.481 H373 ROX 119 
ROX H311 1H31 H 0 0 N N N 43.838 120.415 119.844 -2.533 -2.017 3.541  H311 ROX 120 
ROX H312 2H31 H 0 0 N N N 45.479 120.027 120.507 -2.434 -0.340 4.130  H312 ROX 121 
ROX H313 3H31 H 0 0 N N N 44.212 120.399 121.617 -3.288 -0.702 2.610  H313 ROX 122 
ROX H191 1H19 H 0 0 N N N 51.878 125.111 122.739 -3.769 -4.827 -2.511 H191 ROX 123 
ROX H192 2H19 H 0 0 N N N 50.389 124.252 123.342 -3.546 -3.897 -4.012 H192 ROX 124 
ROX H193 3H19 H 0 0 N N N 51.792 123.315 123.033 -2.389 -3.714 -2.672 H193 ROX 125 
ROX H381 1H38 H 0 0 N N N 48.374 129.695 119.142 3.739  3.858  -1.001 H381 ROX 126 
ROX H382 2H38 H 0 0 N N N 47.713 130.363 117.763 5.102  4.314  0.049  H382 ROX 127 
ROX H391 1H39 H 0 0 N N N 47.839 132.618 118.569 4.741  1.978  -2.637 H391 ROX 128 
ROX H392 2H39 H 0 0 N N N 48.549 132.152 120.013 3.988  3.519  -3.111 H392 ROX 129 
ROX H401 1H40 H 0 0 N N N 45.625 133.346 119.927 5.246  2.626  -5.011 H401 ROX 130 
ROX H402 2H40 H 0 0 N N N 46.385 132.934 121.356 6.068  4.083  -4.402 H402 ROX 131 
ROX H411 1H41 H 0 0 N N N 47.938 136.097 121.510 7.175  1.946  -5.985 H411 ROX 132 
ROX H412 2H41 H 0 0 N N N 46.338 135.284 121.905 7.996  3.403  -5.376 H412 ROX 133 
ROX H413 3H41 H 0 0 N N N 47.765 134.464 122.332 8.677  1.792  -5.042 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                1.02b 
;InChI=1/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                1.02b RXZBMPWDPOLZGW-XMRMVWPWBP 
ROX SMILES_CANONICAL CACTVS               3.341 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               3.341 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" 1.5.0 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" 1.5.0 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
;
# 
