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-PY RAN-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 2020-06-17 _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 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" ERN InChI InChI 1.03 "InChI=1S/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 1.03 XCLJRCAJSCMIND-JCTYMORFSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ERN "Create component" 2006-12-18 RCSB ERN "Modify descriptor" 2011-06-04 RCSB ERN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ERN _pdbx_chem_comp_synonyms.name ERYTHROMYCYLAMINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##