data_773
# 
_chem_comp.id                                    773 
_chem_comp.name                                  CETHROMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H59 N3 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ABT-773 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-10 
_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                        765.932 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     773 
_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        1NWX 
_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 
773 O3   O3   O 0 1 N N N 44.947 121.123 120.692 4.269  -1.401 -2.255  O3   773 1   
773 C9   C9   C 0 1 N N R 45.197 121.857 119.482 3.888  -0.076 -1.878  C9   773 2   
773 C8   C8   C 0 1 N N S 45.497 123.297 119.817 2.912  -0.139 -0.701  C8   773 3   
773 O1   O1   O 0 1 N N N 45.790 124.016 118.643 2.507  1.179  -0.339  O1   773 4   
773 C12  C12  C 0 1 N N R 46.995 123.519 117.988 3.647  1.847  0.198   C12  773 5   
773 C13  C13  C 0 1 N N N 47.238 124.460 116.793 3.218  3.198  0.774   C13  773 6   
773 C11  C11  C 0 1 N N N 46.784 122.095 117.557 4.684  2.072  -0.904  C11  773 7   
773 C10  C10  C 0 1 N N S 46.401 121.253 118.771 5.132  0.712  -1.452  C10  773 8   
773 N1   N1   N 0 1 N N N 46.192 119.850 118.596 6.012  0.914  -2.612  N1   773 9   
773 C14  C14  C 0 1 N N N 45.328 119.540 117.494 5.338  1.880  -3.490  C14  773 10  
773 C15  C15  C 0 1 N N N 47.429 119.058 118.432 7.225  1.574  -2.111  C15  773 11  
773 O2   O2   O 0 1 N N N 44.348 123.890 120.370 1.763  -0.902 -1.078  O2   773 12  
773 C7   C7   C 0 1 N N R 44.572 125.019 121.223 0.890  -0.928 0.061   C7   773 13  
773 C5   C5   C 0 1 N N R 44.184 124.639 122.693 1.237  -2.137 0.916   C5   773 14  
773 C4   C4   C 0 1 N N N 45.333 124.577 123.555 1.992  -1.664 2.143   C4   773 15  
773 O10  O10  O 0 1 N N N 46.376 124.139 123.184 2.910  -0.890 2.013   O10  773 16  
773 C2   C2   C 0 1 N N R 45.095 124.983 125.066 1.605  -2.154 3.513   C2   773 17  
773 C1   C1   C 0 1 N N N 44.987 126.472 125.191 1.115  -1.000 4.352   C1   773 18  
773 O5   O5   O 0 1 N N N 45.920 127.214 125.036 1.748  0.029  4.382   O5   773 19  
773 O4   O4   O 0 1 N N N 43.741 126.838 125.534 -0.018 -1.109 5.060   O4   773 20  
773 C25  C25  C 0 1 N N R 43.496 128.243 125.955 -0.543 0.022  5.801   C25  773 21  
773 C42  C42  C 0 1 N N N 43.582 128.241 127.516 -0.042 -0.038 7.248   C42  773 22  
773 C43  C43  C 0 1 N N N 43.030 127.091 128.280 1.485  0.031  7.261   C43  773 23  
773 C26  C26  C 0 1 N N S 42.219 128.667 125.296 -2.081 -0.023 5.798   C26  773 24  
773 O7   O7   O 0 1 N N N 41.966 130.046 125.707 -2.570 0.522  7.068   O7   773 25  
773 C24  C24  C 0 1 N N N 42.466 130.952 124.798 -3.312 1.605  6.831   C24  773 26  
773 O6   O6   O 0 1 N N N 42.452 132.155 125.052 -3.885 2.221  7.706   O6   773 27  
773 N2   N2   N 0 1 N N N 42.868 130.215 123.725 -3.364 1.947  5.534   N2   773 28  
773 C23  C23  C 0 1 N N R 42.460 128.806 123.715 -2.635 0.940  4.747   C23  773 29  
773 C22  C22  C 0 1 N N R 41.273 128.548 122.769 -3.500 0.345  3.649   C22  773 30  
773 C21  C21  C 0 1 N N N 41.750 128.696 121.382 -2.867 0.635  2.304   C21  773 31  
773 O9   O9   O 0 1 N N N 42.201 129.679 120.930 -2.837 1.766  1.886   O9   773 32  
773 C19  C19  C 0 1 N N R 41.542 127.426 120.447 -2.257 -0.480 1.482   C19  773 33  
773 C20  C20  C 0 1 N N N 40.040 127.071 120.303 -1.495 -1.399 2.431   C20  773 34  
773 C18  C18  C 0 1 N N N 42.317 126.144 120.830 -1.347 0.127  0.431   C18  773 35  
773 C16  C16  C 0 1 N N R 43.803 126.249 120.654 -0.548 -0.849 -0.419  C16  773 36  
773 O8   O8   O 0 1 N N N 44.217 127.351 121.547 -0.495 -0.270 -1.756  O8   773 37  
773 C28  C28  C 0 1 N N N 45.479 127.985 121.326 -1.825 -0.310 -2.276  C28  773 38  
773 C29  C29  C 0 1 N N N 45.542 129.346 121.750 -1.817 0.151  -3.711  C29  773 39  
773 C30  C30  C 0 1 N N N 45.784 130.316 121.016 -2.235 -0.660 -4.671  C30  773 40  
773 C31  C31  C 0 1 Y N N 45.878 131.744 121.422 -2.228 -0.207 -6.078  C31  773 41  
773 C32  C32  C 0 1 Y N N 46.037 132.156 122.730 -2.659 -1.055 -7.089  C32  773 42  
773 C33  C33  C 0 1 Y N N 46.262 133.536 123.047 -2.636 -0.573 -8.409  C33  773 43  
773 C38  C38  C 0 1 Y N N 46.228 134.437 121.983 -2.168 0.742  -8.655  C38  773 44  
773 N3   N3   N 0 1 Y N N 46.052 134.057 120.667 -1.760 1.511  -7.640  N3   773 45  
773 C40  C40  C 0 1 Y N N 45.905 132.747 120.436 -1.778 1.084  -6.403  C40  773 46  
773 C37  C37  C 0 1 Y N N 46.449 135.723 122.214 -2.140 1.219  -9.977  C37  773 47  
773 C36  C36  C 0 1 Y N N 46.649 136.141 123.506 -2.560 0.418  -10.995 C36  773 48  
773 C35  C35  C 0 1 Y N N 46.677 135.225 124.544 -3.019 -0.873 -10.751 C35  773 49  
773 C34  C34  C 0 1 Y N N 46.490 134.018 124.318 -3.061 -1.371 -9.484  C34  773 50  
773 C17  C17  C 0 1 N N N 44.148 126.536 119.227 -1.220 -2.202 -0.584  C17  773 51  
773 C41  C41  C 0 1 N N N 40.125 129.549 122.875 -4.888 1.015  3.659   C41  773 52  
773 C27  C27  C 0 1 N N N 41.058 127.791 125.703 -2.551 -1.467 5.678   C27  773 53  
773 C3   C3   C 0 1 N N N 46.220 124.529 126.017 2.827  -2.776 4.191   C3   773 54  
773 C6   C6   C 0 1 N N N 43.420 123.396 122.865 2.175  -3.062 0.119   C6   773 55  
773 HO3  HO3  H 0 1 N N N 44.758 120.216 120.481 3.459  -1.861 -2.514  HO3  773 56  
773 H9   H9   H 0 1 N N N 44.298 121.804 118.823 3.412  0.420  -2.723  H9   773 57  
773 H8   H8   H 0 1 N N N 46.358 123.320 120.524 3.400  -0.615 0.149   H8   773 58  
773 H12  H12  H 0 1 N N N 47.883 123.514 118.662 4.084  1.238  0.989   H12  773 59  
773 H131 1H13 H 0 0 N N N 48.159 124.080 116.292 2.483  3.040  1.563   H131 773 60  
773 H132 2H13 H 0 0 N N N 46.362 124.549 116.109 4.088  3.710  1.185   H132 773 61  
773 H133 3H13 H 0 0 N N N 47.295 125.536 117.076 2.778  3.807  -0.015  H133 773 62  
773 H111 1H11 H 0 0 N N N 46.039 122.009 116.731 4.242  2.662  -1.706  H111 773 63  
773 H112 2H11 H 0 0 N N N 47.667 121.681 117.017 5.544  2.600  -0.493  H112 773 64  
773 H10  H10  H 0 1 N N N 47.331 121.298 119.383 5.668  0.164  -0.678  H10  773 65  
773 H141 1H14 H 0 0 N N N 45.165 118.445 117.357 5.884  1.959  -4.430  H141 773 66  
773 H142 2H14 H 0 0 N N N 44.355 120.076 117.589 4.320  1.543  -3.687  H142 773 67  
773 H143 3H14 H 0 0 N N N 45.703 120.005 116.552 5.310  2.855  -3.003  H143 773 68  
773 H151 1H15 H 0 0 N N N 47.266 117.963 118.295 7.934  1.699  -2.929  H151 773 69  
773 H152 2H15 H 0 0 N N N 48.041 119.465 117.594 6.965  2.550  -1.702  H152 773 70  
773 H153 3H15 H 0 0 N N N 48.122 119.242 119.285 7.676  0.961  -1.330  H153 773 71  
773 H7   H7   H 0 1 N N N 45.648 125.308 121.250 1.105  -0.022 0.653   H7   773 72  
773 H5   H5   H 0 1 N N N 43.503 125.474 122.979 0.378  -2.701 1.242   H5   773 73  
773 H2   H2   H 0 1 N N N 44.152 124.466 125.362 0.820  -2.903 3.436   H2   773 74  
773 H25  H25  H 0 1 N N N 44.233 129.015 125.634 -0.220 0.955  5.340   H25  773 75  
773 H421 1H42 H 0 0 N N N 44.646 128.386 127.813 -0.367 -0.972 7.706   H421 773 76  
773 H422 2H42 H 0 0 N N N 43.115 129.178 127.898 -0.449 0.802  7.809   H422 773 77  
773 H431 1H43 H 0 0 N N N 43.091 127.089 129.393 1.842  -0.011 8.290   H431 773 78  
773 H432 2H43 H 0 0 N N N 41.965 126.945 127.982 1.893  -0.809 6.700   H432 773 79  
773 H433 3H43 H 0 0 N N N 43.496 126.153 127.897 1.810  0.966  6.803   H433 773 80  
773 HN2  HN2  H 0 1 N N N 43.420 130.673 123.000 -3.784 2.752  5.194   HN2  773 81  
773 H23  H23  H 0 1 N N N 43.158 128.039 123.305 -1.777 1.461  4.261   H23  773 82  
773 H22  H22  H 0 1 N N N 40.897 127.536 123.050 -3.664 -0.720 3.731   H22  773 83  
773 H19  H19  H 0 1 N N N 41.981 127.764 119.479 -3.069 -1.034 1.009   H19  773 84  
773 H201 1H20 H 0 0 N N N 39.894 126.180 119.647 -0.728 -0.827 2.953   H201 773 85  
773 H202 2H20 H 0 0 N N N 39.556 126.930 121.297 -2.188 -1.825 3.157   H202 773 86  
773 H203 3H20 H 0 0 N N N 39.446 127.944 119.944 -1.026 -2.201 1.862   H203 773 87  
773 H181 1H18 H 0 0 N N N 42.068 125.834 121.871 -0.648 0.819  0.923   H181 773 88  
773 H182 2H18 H 0 0 N N N 41.918 125.265 120.270 -1.966 0.744  -0.243  H182 773 89  
773 H281 1H28 H 0 0 N N N 46.297 127.393 121.798 -2.204 -1.331 -2.226  H281 773 90  
773 H282 2H28 H 0 0 N N N 45.773 127.898 120.254 -2.466 0.344  -1.687  H282 773 91  
773 H29  H29  H 0 1 N N N 45.382 129.695 122.784 -1.471 1.145  -3.956  H29  773 92  
773 H30  H30  H 0 1 N N N 45.915 129.907 119.999 -2.582 -1.653 -4.426  H30  773 93  
773 H32  H32  H 0 1 N N N 45.984 131.386 123.518 -3.005 -2.054 -6.868  H32  773 94  
773 H40  H40  H 0 1 N N N 45.800 132.478 119.371 -1.440 1.739  -5.614  H40  773 95  
773 H37  H37  H 0 1 N N N 46.465 136.421 121.360 -1.788 2.219  -10.184 H37  773 96  
773 H36  H36  H 0 1 N N N 46.787 137.216 123.710 -2.536 0.791  -12.008 H36  773 97  
773 H35  H35  H 0 1 N N N 46.857 135.469 125.604 -3.346 -1.488 -11.576 H35  773 98  
773 H34  H34  H 0 1 N N N 46.525 133.389 125.223 -3.419 -2.375 -9.307  H34  773 99  
773 H171 1H17 H 0 0 N N N 43.597 127.416 118.819 -2.289 -2.059 -0.744  H171 773 100 
773 H172 2H17 H 0 0 N N N 45.248 126.658 119.098 -0.790 -2.719 -1.442  H172 773 101 
773 H173 3H17 H 0 0 N N N 43.990 125.635 118.588 -1.064 -2.797 0.315   H173 773 102 
773 H411 1H41 H 0 0 N N N 39.265 129.362 122.189 -5.497 0.602  2.854   H411 773 103 
773 H412 2H41 H 0 0 N N N 39.767 129.611 123.929 -5.376 0.827  4.616   H412 773 104 
773 H413 3H41 H 0 0 N N N 40.507 130.586 122.735 -4.775 2.089  3.514   H413 773 105 
773 H271 1H27 H 0 0 N N N 40.107 128.106 125.212 -2.258 -2.020 6.571   H271 773 106 
773 H272 2H27 H 0 0 N N N 41.275 126.714 125.510 -3.636 -1.489 5.577   H272 773 107 
773 H273 3H27 H 0 0 N N N 40.948 127.752 126.811 -2.095 -1.926 4.801   H273 773 108 
773 H31  1H3  H 0 1 N N N 46.052 124.815 127.081 2.550  -3.133 5.183   H31  773 109 
773 H32A 2H3  H 0 0 N N N 46.390 123.430 125.927 3.189  -3.611 3.592   H32A 773 110 
773 H33  3H3  H 0 1 N N N 47.209 124.901 125.661 3.613  -2.026 4.282   H33  773 111 
773 H61  1H6  H 0 1 N N N 43.143 123.125 123.910 2.461  -3.911 0.739   H61  773 112 
773 H62  2H6  H 0 1 N N N 42.503 123.426 122.230 1.660  -3.420 -0.772  H62  773 113 
773 H63  3H6  H 0 1 N N N 43.967 122.549 122.389 3.067  -2.509 -0.174  H63  773 114 
# 
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 
773 O3  C9   SING N N 1   
773 O3  HO3  SING N N 2   
773 C9  C8   SING N N 3   
773 C9  C10  SING N N 4   
773 C9  H9   SING N N 5   
773 C8  O1   SING N N 6   
773 C8  O2   SING N N 7   
773 C8  H8   SING N N 8   
773 O1  C12  SING N N 9   
773 C12 C13  SING N N 10  
773 C12 C11  SING N N 11  
773 C12 H12  SING N N 12  
773 C13 H131 SING N N 13  
773 C13 H132 SING N N 14  
773 C13 H133 SING N N 15  
773 C11 C10  SING N N 16  
773 C11 H111 SING N N 17  
773 C11 H112 SING N N 18  
773 C10 N1   SING N N 19  
773 C10 H10  SING N N 20  
773 N1  C14  SING N N 21  
773 N1  C15  SING N N 22  
773 C14 H141 SING N N 23  
773 C14 H142 SING N N 24  
773 C14 H143 SING N N 25  
773 C15 H151 SING N N 26  
773 C15 H152 SING N N 27  
773 C15 H153 SING N N 28  
773 O2  C7   SING N N 29  
773 C7  C5   SING N N 30  
773 C7  C16  SING N N 31  
773 C7  H7   SING N N 32  
773 C5  C4   SING N N 33  
773 C5  C6   SING N N 34  
773 C5  H5   SING N N 35  
773 C4  O10  DOUB N N 36  
773 C4  C2   SING N N 37  
773 C2  C1   SING N N 38  
773 C2  C3   SING N N 39  
773 C2  H2   SING N N 40  
773 C1  O5   DOUB N N 41  
773 C1  O4   SING N N 42  
773 O4  C25  SING N N 43  
773 C25 C42  SING N N 44  
773 C25 C26  SING N N 45  
773 C25 H25  SING N N 46  
773 C42 C43  SING N N 47  
773 C42 H421 SING N N 48  
773 C42 H422 SING N N 49  
773 C43 H431 SING N N 50  
773 C43 H432 SING N N 51  
773 C43 H433 SING N N 52  
773 C26 O7   SING N N 53  
773 C26 C23  SING N N 54  
773 C26 C27  SING N N 55  
773 O7  C24  SING N N 56  
773 C24 O6   DOUB N N 57  
773 C24 N2   SING N N 58  
773 N2  C23  SING N N 59  
773 N2  HN2  SING N N 60  
773 C23 C22  SING N N 61  
773 C23 H23  SING N N 62  
773 C22 C21  SING N N 63  
773 C22 C41  SING N N 64  
773 C22 H22  SING N N 65  
773 C21 O9   DOUB N N 66  
773 C21 C19  SING N N 67  
773 C19 C20  SING N N 68  
773 C19 C18  SING N N 69  
773 C19 H19  SING N N 70  
773 C20 H201 SING N N 71  
773 C20 H202 SING N N 72  
773 C20 H203 SING N N 73  
773 C18 C16  SING N N 74  
773 C18 H181 SING N N 75  
773 C18 H182 SING N N 76  
773 C16 O8   SING N N 77  
773 C16 C17  SING N N 78  
773 O8  C28  SING N N 79  
773 C28 C29  SING N N 80  
773 C28 H281 SING N N 81  
773 C28 H282 SING N N 82  
773 C29 C30  DOUB N E 83  
773 C29 H29  SING N N 84  
773 C30 C31  SING N N 85  
773 C30 H30  SING N N 86  
773 C31 C32  DOUB Y N 87  
773 C31 C40  SING Y N 88  
773 C32 C33  SING Y N 89  
773 C32 H32  SING N N 90  
773 C33 C38  DOUB Y N 91  
773 C33 C34  SING Y N 92  
773 C38 N3   SING Y N 93  
773 C38 C37  SING Y N 94  
773 N3  C40  DOUB Y N 95  
773 C40 H40  SING N N 96  
773 C37 C36  DOUB Y N 97  
773 C37 H37  SING N N 98  
773 C36 C35  SING Y N 99  
773 C36 H36  SING N N 100 
773 C35 C34  DOUB Y N 101 
773 C35 H35  SING N N 102 
773 C34 H34  SING N N 103 
773 C17 H171 SING N N 104 
773 C17 H172 SING N N 105 
773 C17 H173 SING N N 106 
773 C41 H411 SING N N 107 
773 C41 H412 SING N N 108 
773 C41 H413 SING N N 109 
773 C27 H271 SING N N 110 
773 C27 H272 SING N N 111 
773 C27 H273 SING N N 112 
773 C3  H31  SING N N 113 
773 C3  H32A SING N N 114 
773 C3  H33  SING N N 115 
773 C6  H61  SING N N 116 
773 C6  H62  SING N N 117 
773 C6  H63  SING N N 118 
# 
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 
773 SMILES           ACDLabs              10.04 O=C4C(C(OC1OC(CC(N(C)C)C1O)C)C(OC\C=C\c2cc3ccccc3nc2)(C)CC(C(=O)C(C)C5NC(=O)OC5(C)C(OC(=O)C4C)CC)C)C 
773 InChI            InChI                1.02b 
;InChI=1/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1/f/h44H
;
773 InChIKey         InChI                1.02b PENDGIOBPJLVBT-YKARFONXDS 
773 SMILES_CANONICAL CACTVS               3.341 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@]13C)OC\C=C\c4cnc5ccccc5c4 
773 SMILES           CACTVS               3.341 CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]3NC(=O)O[C]13C)OCC=Cc4cnc5ccccc5c4 
773 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC\C=C\c4cc5ccccc5nc4)C)C)NC(=O)O2)C 
773 SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=Cc4cc5ccccc5nc4)C)C)NC(=O)O2)C 
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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 
773 "SYSTEMATIC NAME" ACDLabs              10.04 
"(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-11-{[(2E)-3-quinolin-3-ylprop-2-en-1-yl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside" 
773 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone 
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