data_ERN
# 
_chem_comp.id                                    ERN 
_chem_comp.name                                  
;(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-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-HEXAMETHYLOXACYCLOTETRADECAN-2-ONE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C37 H70 N2 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ERYTHROMYCYLAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        734.958 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ERN 
_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                  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 
ERN C9   C9   C 0 1 N N S 41.578 131.123 122.634 0.432  1.008  7.828  C9   ERN 1   
ERN C10  C10  C 0 1 N N S 42.757 131.791 123.577 1.704  1.927  7.679  C10  ERN 2   
ERN C12  C12  C 0 1 N N S 43.138 133.028 126.121 2.836  3.828  6.136  C12  ERN 3   
ERN N2   N2   N 0 1 N N N 40.462 132.143 122.234 -0.656 1.651  8.569  N2   ERN 4   
ERN C34  C34  C 0 1 N N N 43.720 130.670 124.030 2.120  2.454  9.063  C34  ERN 5   
ERN C11  C11  C 0 1 N N R 41.996 132.302 125.075 1.571  3.034  6.599  C11  ERN 6   
ERN O12  O12  O 0 1 N N N 41.356 131.066 125.670 0.534  3.952  6.966  O12  ERN 7   
ERN O11  O11  O 0 1 N N N 43.619 134.389 125.779 2.434  4.421  4.868  O11  ERN 8   
ERN O2   O2   O 0 1 N N N 44.111 130.720 126.030 3.698  1.711  5.197  O2   ERN 9   
ERN O1   O1   O 0 1 N N N 45.928 129.155 126.522 5.255  1.818  3.500  O1   ERN 10  
ERN C36  C36  C 0 1 N N N 44.517 132.138 128.311 5.070  2.685  6.896  C36  ERN 11  
ERN C37  C37  C 0 1 N N N 45.270 131.065 129.155 6.252  1.900  6.389  C37  ERN 12  
ERN C1   C1   C 0 1 N N N 44.693 129.421 125.962 4.421  1.204  4.152  C1   ERN 13  
ERN C2   C2   C 0 1 N N R 44.410 127.918 125.422 4.102  -0.284 3.977  C2   ERN 14  
ERN O10  O10  O 0 1 N N N 44.669 129.719 121.995 -1.883 -1.738 4.949  O10  ERN 15  
ERN C30  C30  C 0 1 N N N 44.422 126.736 126.616 5.096  -0.903 2.990  C30  ERN 16  
ERN C6   C6   C 0 1 N N R 44.046 128.832 120.991 -0.528 -1.996 5.361  C6   ERN 17  
ERN C32  C32  C 0 1 N N N 44.375 129.260 119.596 -0.489 -3.485 5.737  C32  ERN 18  
ERN C7   C7   C 0 1 N N N 42.571 128.934 121.245 -0.281 -1.157 6.647  C7   ERN 19  
ERN C8   C8   C 0 1 N N R 41.926 130.496 121.097 -0.034 0.366  6.471  C8   ERN 20  
ERN C33  C33  C 0 1 N N N 40.535 129.970 120.501 -1.241 1.072  5.833  C33  ERN 21  
ERN C35  C35  C 0 1 N N N 42.214 133.320 127.366 3.194  5.037  7.015  C35  ERN 22  
ERN C13  C13  C 0 1 N N R 44.427 132.092 126.634 4.095  2.988  5.759  C13  ERN 23  
ERN O9   O9   O 0 1 N N N 46.720 127.245 119.125 -1.915 -1.587 2.156  O9   ERN 24  
ERN O7   O7   O 0 1 N N N 45.023 126.387 120.420 0.063  -2.492 3.051  O7   ERN 25  
ERN O8   O8   O 0 1 N N N 45.483 123.845 119.716 -0.511 -1.547 -0.410 O8   ERN 26  
ERN O3   O3   O 0 1 N N N 46.366 126.829 124.517 2.427  -0.662 2.206  O3   ERN 27  
ERN O5   O5   O 0 1 N N N 50.608 126.025 122.351 2.067  -1.682 -0.471 O5   ERN 28  
ERN O6   O6   O 0 1 N N N 49.766 128.424 121.226 -0.367 -0.685 -1.427 O6   ERN 29  
ERN O4   O4   O 0 1 N N N 47.546 128.706 123.452 0.921  1.045  1.543  O4   ERN 30  
ERN N1   N1   N 0 1 N N N 47.101 123.286 117.249 0.057  -4.903 0.777  N1   ERN 31  
ERN C4   C4   C 0 1 N N R 44.500 126.645 122.904 1.929  -1.655 4.414  C4   ERN 32  
ERN C31  C31  C 0 1 N N N 44.893 125.208 123.081 2.568  -3.021 4.133  C31  ERN 33  
ERN C5   C5   C 0 1 N N R 45.080 127.467 121.408 0.391  -1.638 4.153  C5   ERN 34  
ERN C22  C22  C 0 1 N N S 46.225 126.115 119.819 -0.505 -1.748 1.976  C22  ERN 35  
ERN C23  C23  C 0 1 N N R 45.997 124.935 118.900 -0.136 -2.425 0.654  C23  ERN 36  
ERN C24  C24  C 0 1 N N S 47.350 124.500 118.144 -0.838 -3.785 0.470  C24  ERN 37  
ERN C25  C25  C 0 1 N N N 47.765 125.824 117.362 -2.089 -3.901 1.354  C25  ERN 38  
ERN C26  C26  C 0 1 N N R 47.988 126.985 118.406 -2.759 -2.537 1.499  C26  ERN 39  
ERN C27  C27  C 0 1 N N N 48.374 128.273 117.752 -4.048 -2.636 2.304  C27  ERN 40  
ERN C28  C28  C 0 1 N N N 48.241 122.829 116.545 1.264  -4.831 -0.045 C28  ERN 41  
ERN C29  C29  C 0 1 N N N 46.699 121.975 117.854 -0.629 -6.177 0.568  C29  ERN 42  
ERN C3   C3   C 0 1 N N S 45.176 127.580 124.053 2.612  -0.499 3.610  C3   ERN 43  
ERN C14  C14  C 0 1 N N R 47.657 127.496 124.288 2.276  0.596  1.556  C14  ERN 44  
ERN C15  C15  C 0 1 N N N 48.632 126.426 123.675 2.849  0.530  0.137  C15  ERN 45  
ERN C16  C16  C 0 1 N N R 50.044 126.993 123.366 1.967  -0.296 -0.815 C16  ERN 46  
ERN C20  C20  C 0 1 N N N 51.988 126.316 121.826 3.404  -2.139 -0.578 C20  ERN 47  
ERN C19  C19  C 0 1 N N N 50.842 126.973 124.671 2.485  -0.178 -2.251 C19  ERN 48  
ERN C17  C17  C 0 1 N N S 49.976 128.501 122.695 0.503  0.172  -0.693 C17  ERN 49  
ERN C18  C18  C 0 1 N N S 48.784 129.432 123.185 0.045  0.219  0.771  C18  ERN 50  
ERN C21  C21  C 0 1 N N N 49.208 130.284 124.499 -1.359 0.806  0.902  C21  ERN 51  
ERN H9   H9   H 0 1 N N N 41.334 130.310 123.333 0.767  0.191  8.480  H9   ERN 52  
ERN H10  H10  H 0 1 N N N 43.261 132.597 123.024 2.511  1.255  7.364  H10  ERN 53  
ERN HN21 1HN2 H 0 0 N N N 39.906 132.361 123.036 -1.466 1.910  8.059  HN21 ERN 54  
ERN HN22 2HN2 H 0 0 N N N 40.885 132.979 121.885 -0.456 1.977  9.484  HN22 ERN 55  
ERN H341 1H34 H 0 0 N N N 43.949 130.015 123.176 2.167  1.636  9.787  H341 ERN 56  
ERN H342 2H34 H 0 0 N N N 44.651 131.117 124.409 3.105  2.928  9.014  H342 ERN 57  
ERN H343 3H34 H 0 0 N N N 43.246 130.080 124.828 1.399  3.193  9.425  H343 ERN 58  
ERN H11  H11  H 0 1 N N N 41.230 133.073 124.904 1.187  2.561  5.690  H11  ERN 59  
ERN HO12 HO12 H 0 0 N N N 41.222 130.419 124.988 0.264  3.710  7.864  HO12 ERN 60  
ERN HO11 HO11 H 0 0 N N N 43.722 134.898 126.574 1.845  5.157  5.089  HO11 ERN 61  
ERN H361 1H36 H 0 0 N N N 45.016 133.090 128.546 4.527  2.126  7.651  H361 ERN 62  
ERN H362 2H36 H 0 0 N N N 43.470 131.960 128.600 5.384  3.633  7.318  H362 ERN 63  
ERN H371 1H37 H 0 0 N N N 45.447 130.171 128.539 5.945  0.943  5.955  H371 ERN 64  
ERN H372 2H37 H 0 0 N N N 46.234 131.474 129.493 6.804  2.454  5.622  H372 ERN 65  
ERN H373 3H37 H 0 0 N N N 44.660 130.792 130.029 6.933  1.697  7.221  H373 ERN 66  
ERN H2   H2   H 0 1 N N N 43.353 127.898 125.117 4.311  -0.727 4.960  H2   ERN 67  
ERN HO10 HO10 H 0 0 N N N 44.803 129.238 122.803 -2.263 -1.164 5.628  HO10 ERN 68  
ERN H301 1H30 H 0 0 N N N 44.425 125.741 126.147 4.850  -1.952 2.804  H301 ERN 69  
ERN H302 2H30 H 0 0 N N N 45.323 126.851 127.237 5.072  -0.369 2.035  H302 ERN 70  
ERN H303 3H30 H 0 0 N N N 43.526 126.842 127.246 6.114  -0.853 3.387  H303 ERN 71  
ERN H321 1H32 H 0 0 N N N 44.456 130.356 119.558 -1.048 -3.663 6.661  H321 ERN 72  
ERN H322 2H32 H 0 0 N N N 45.332 128.811 119.291 -0.932 -4.094 4.943  H322 ERN 73  
ERN H323 3H32 H 0 0 N N N 43.579 128.927 118.913 0.543  -3.815 5.890  H323 ERN 74  
ERN H71  1H7  H 0 1 N N N 42.061 128.291 120.513 0.590  -1.584 7.162  H71  ERN 75  
ERN H72  2H7  H 0 1 N N N 42.413 128.630 122.290 -1.137 -1.285 7.324  H72  ERN 76  
ERN H8   H8   H 0 1 N N N 42.521 131.251 120.563 0.795  0.469  5.770  H8   ERN 77  
ERN H331 1H33 H 0 0 N N N 39.808 129.849 121.318 -1.054 1.271  4.774  H331 ERN 78  
ERN H332 2H33 H 0 0 N N N 40.150 130.698 119.772 -2.137 0.449  5.914  H332 ERN 79  
ERN H333 3H33 H 0 0 N N N 40.692 129.001 120.004 -1.438 2.025  6.333  H333 ERN 80  
ERN H351 1H35 H 0 0 N N N 42.832 133.388 128.274 4.092  5.535  6.636  H351 ERN 81  
ERN H352 2H35 H 0 0 N N N 41.682 134.271 127.213 2.375  5.762  7.023  H352 ERN 82  
ERN H353 3H35 H 0 0 N N N 41.484 132.505 127.480 3.385  4.720  8.045  H353 ERN 83  
ERN H13  H13  H 0 1 N N N 45.425 132.426 126.313 4.656  3.552  5.002  H13  ERN 84  
ERN HO8  HO8  H 0 1 N N N 45.371 123.071 119.177 -1.042 -0.842 -0.010 HO8  ERN 85  
ERN HO6  HO6  H 0 1 N N N 48.835 128.408 121.039 0.023  -1.572 -1.391 HO6  ERN 86  
ERN H4   H4   H 0 1 N N N 43.403 126.566 122.911 2.112  -1.433 5.470  H4   ERN 87  
ERN H311 1H31 H 0 0 N N N 44.989 124.730 122.095 2.296  -3.741 4.911  H311 ERN 88  
ERN H312 2H31 H 0 0 N N N 45.856 125.154 123.610 2.231  -3.413 3.169  H312 ERN 89  
ERN H313 3H31 H 0 0 N N N 44.122 124.687 123.668 3.659  -2.937 4.109  H313 ERN 90  
ERN H5   H5   H 0 1 N N N 46.083 127.910 121.494 0.092  -0.638 3.817  H5   ERN 91  
ERN H22  H22  H 0 1 N N N 46.993 125.869 120.567 -0.073 -0.743 2.017  H22  ERN 92  
ERN H23  H23  H 0 1 N N N 45.278 125.205 118.113 0.952  -2.547 0.585  H23  ERN 93  
ERN H24  H24  H 0 1 N N N 48.161 124.164 118.807 -1.144 -3.890 -0.578 H24  ERN 94  
ERN H251 1H25 H 0 0 N N N 48.695 125.647 116.801 -2.782 -4.633 0.922  H251 ERN 95  
ERN H252 2H25 H 0 0 N N N 46.969 126.105 116.657 -1.818 -4.272 2.352  H252 ERN 96  
ERN H26  H26  H 0 1 N N N 48.796 126.656 119.076 -3.011 -2.135 0.511  H26  ERN 97  
ERN H271 1H27 H 0 0 N N N 48.469 129.059 118.516 -4.608 -1.697 2.250  H271 ERN 98  
ERN H272 2H27 H 0 0 N N N 49.336 128.147 117.234 -4.683 -3.438 1.916  H272 ERN 99  
ERN H273 3H27 H 0 0 N N N 47.601 128.561 117.025 -3.829 -2.847 3.355  H273 ERN 100 
ERN H281 1H28 H 0 0 N N N 47.992 122.710 115.480 1.000  -4.876 -1.105 H281 ERN 101 
ERN H282 2H28 H 0 0 N N N 49.055 123.561 116.652 1.930  -5.667 0.187  H282 ERN 102 
ERN H283 3H28 H 0 0 N N N 48.562 121.860 116.956 1.796  -3.895 0.146  H283 ERN 103 
ERN H291 1H29 H 0 0 N N N 46.601 121.219 117.061 -1.389 -6.326 1.341  H291 ERN 104 
ERN H292 2H29 H 0 0 N N N 47.466 121.653 118.574 0.085  -7.003 0.614  H292 ERN 105 
ERN H293 3H29 H 0 0 N N N 45.735 122.091 118.372 -1.116 -6.189 -0.411 H293 ERN 106 
ERN H3   H3   H 0 1 N N N 45.275 128.548 123.541 2.065  0.418  3.854  H3   ERN 107 
ERN H14  H14  H 0 1 N N N 48.054 127.870 125.243 2.850  1.323  2.140  H14  ERN 108 
ERN H151 1H15 H 0 0 N N N 48.194 126.059 122.735 2.923  1.553  -0.253 H151 ERN 109 
ERN H152 2H15 H 0 0 N N N 48.754 125.626 124.420 3.857  0.099  0.175  H152 ERN 110 
ERN H201 1H20 H 0 0 N N N 51.956 126.387 120.729 4.072  -1.285 -0.715 H201 ERN 111 
ERN H202 2H20 H 0 0 N N N 52.346 127.268 122.245 3.490  -2.822 -1.427 H202 ERN 112 
ERN H203 3H20 H 0 0 N N N 52.671 125.505 122.121 3.674  -2.667 0.340  H203 ERN 113 
ERN H191 1H19 H 0 0 N N N 51.918 126.968 124.443 3.561  0.024  -2.256 H191 ERN 114 
ERN H192 2H19 H 0 0 N N N 50.597 127.866 125.264 2.307  -1.106 -2.802 H192 ERN 115 
ERN H193 3H19 H 0 0 N N N 50.585 126.070 125.244 1.979  0.637  -2.777 H193 ERN 116 
ERN H17  H17  H 0 1 N N N 50.940 128.931 123.006 0.420  1.178  -1.124 H17  ERN 117 
ERN H18  H18  H 0 1 N N N 48.584 130.115 122.346 0.015  -0.789 1.203  H18  ERN 118 
ERN H211 1H21 H 0 0 N N N 49.304 129.607 125.361 -1.967 0.544  0.031  H211 ERN 119 
ERN H212 2H21 H 0 0 N N N 50.171 130.784 124.317 -1.855 0.419  1.797  H212 ERN 120 
ERN H213 3H21 H 0 0 N N N 48.437 131.039 124.711 -1.314 1.896  0.976  H213 ERN 121 
# 
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 
ERN C9  C8   SING N N 1   
ERN C9  N2   SING N N 2   
ERN C9  C10  SING N N 3   
ERN C9  H9   SING N N 4   
ERN C10 C34  SING N N 5   
ERN C10 C11  SING N N 6   
ERN C10 H10  SING N N 7   
ERN C12 C11  SING N N 8   
ERN C12 O11  SING N N 9   
ERN C12 C13  SING N N 10  
ERN C12 C35  SING N N 11  
ERN N2  HN21 SING N N 12  
ERN N2  HN22 SING N N 13  
ERN C34 H341 SING N N 14  
ERN C34 H342 SING N N 15  
ERN C34 H343 SING N N 16  
ERN C11 O12  SING N N 17  
ERN C11 H11  SING N N 18  
ERN O12 HO12 SING N N 19  
ERN O11 HO11 SING N N 20  
ERN O2  C1   SING N N 21  
ERN O2  C13  SING N N 22  
ERN O1  C1   DOUB N N 23  
ERN C36 C13  SING N N 24  
ERN C36 C37  SING N N 25  
ERN C36 H361 SING N N 26  
ERN C36 H362 SING N N 27  
ERN C37 H371 SING N N 28  
ERN C37 H372 SING N N 29  
ERN C37 H373 SING N N 30  
ERN C1  C2   SING N N 31  
ERN C2  C3   SING N N 32  
ERN C2  C30  SING N N 33  
ERN C2  H2   SING N N 34  
ERN O10 C6   SING N N 35  
ERN O10 HO10 SING N N 36  
ERN C30 H301 SING N N 37  
ERN C30 H302 SING N N 38  
ERN C30 H303 SING N N 39  
ERN C6  C32  SING N N 40  
ERN C6  C7   SING N N 41  
ERN C6  C5   SING N N 42  
ERN C32 H321 SING N N 43  
ERN C32 H322 SING N N 44  
ERN C32 H323 SING N N 45  
ERN C7  C8   SING N N 46  
ERN C7  H71  SING N N 47  
ERN C7  H72  SING N N 48  
ERN C8  C33  SING N N 49  
ERN C8  H8   SING N N 50  
ERN C33 H331 SING N N 51  
ERN C33 H332 SING N N 52  
ERN C33 H333 SING N N 53  
ERN C35 H351 SING N N 54  
ERN C35 H352 SING N N 55  
ERN C35 H353 SING N N 56  
ERN C13 H13  SING N N 57  
ERN O9  C26  SING N N 58  
ERN O9  C22  SING N N 59  
ERN O7  C22  SING N N 60  
ERN O7  C5   SING N N 61  
ERN O8  C23  SING N N 62  
ERN O8  HO8  SING N N 63  
ERN O3  C3   SING N N 64  
ERN O3  C14  SING N N 65  
ERN O5  C20  SING N N 66  
ERN O5  C16  SING N N 67  
ERN O6  C17  SING N N 68  
ERN O6  HO6  SING N N 69  
ERN O4  C18  SING N N 70  
ERN O4  C14  SING N N 71  
ERN N1  C28  SING N N 72  
ERN N1  C29  SING N N 73  
ERN N1  C24  SING N N 74  
ERN C4  C5   SING N N 75  
ERN C4  C31  SING N N 76  
ERN C4  C3   SING N N 77  
ERN C4  H4   SING N N 78  
ERN C31 H311 SING N N 79  
ERN C31 H312 SING N N 80  
ERN C31 H313 SING N N 81  
ERN C5  H5   SING N N 82  
ERN C22 C23  SING N N 83  
ERN C22 H22  SING N N 84  
ERN C23 C24  SING N N 85  
ERN C23 H23  SING N N 86  
ERN C24 C25  SING N N 87  
ERN C24 H24  SING N N 88  
ERN C25 C26  SING N N 89  
ERN C25 H251 SING N N 90  
ERN C25 H252 SING N N 91  
ERN C26 C27  SING N N 92  
ERN C26 H26  SING N N 93  
ERN C27 H271 SING N N 94  
ERN C27 H272 SING N N 95  
ERN C27 H273 SING N N 96  
ERN C28 H281 SING N N 97  
ERN C28 H282 SING N N 98  
ERN C28 H283 SING N N 99  
ERN C29 H291 SING N N 100 
ERN C29 H292 SING N N 101 
ERN C29 H293 SING N N 102 
ERN C3  H3   SING N N 103 
ERN C14 C15  SING N N 104 
ERN C14 H14  SING N N 105 
ERN C15 C16  SING N N 106 
ERN C15 H151 SING N N 107 
ERN C15 H152 SING N N 108 
ERN C16 C17  SING N N 109 
ERN C16 C19  SING N N 110 
ERN C20 H201 SING N N 111 
ERN C20 H202 SING N N 112 
ERN C20 H203 SING N N 113 
ERN C19 H191 SING N N 114 
ERN C19 H192 SING N N 115 
ERN C19 H193 SING N N 116 
ERN C17 C18  SING N N 117 
ERN C17 H17  SING N N 118 
ERN C18 C21  SING N N 119 
ERN C18 H18  SING N N 120 
ERN C21 H211 SING N N 121 
ERN C21 H212 SING N N 122 
ERN C21 H213 SING N N 123 
# 
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 
ERN SMILES           ACDLabs              10.04 O=C3OC(CC)C(O)(C)C(O)C(C)C(N)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 
ERN InChI            InChI                1.02b 
;InChI=1/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
;
ERN InChIKey         InChI                1.02b XCLJRCAJSCMIND-JCTYMORFBD 
ERN 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@H](N)[C@H](C)[C@@H](O)[C@]1(C)O 
ERN 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)[CH](N)[CH](C)[CH](O)[C]1(C)O 
ERN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([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)N)C)O)(C)O 
ERN SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(C(C(C(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)N)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 
ERN "SYSTEMATIC NAME" ACDLabs              10.04 
;(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-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-hexamethyloxacyclotetradecan-2-one (non-preferred name)
;
ERN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-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-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
;
# 
