data_ERB # _chem_comp.id ERB _chem_comp.name "Erythromycin B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H67 N O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 12-deoxyerythromycin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 717.927 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ERB _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 3ZKP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 ERB C1 C1 C 0 1 N N N 15.311 -2.537 30.264 -2.490 -2.020 -0.579 C1 ERB 1 ERB N1 N1 N 0 1 N N N 8.629 -6.878 24.430 5.792 2.560 -0.491 N1 ERB 2 ERB O1 O1 O 0 1 N N N 16.404 -2.950 29.895 -2.267 -1.804 0.587 O1 ERB 3 ERB C2 C2 C 0 1 N N R 14.285 -3.350 31.029 -1.359 -1.922 -1.578 C2 ERB 4 ERB O2 O2 O 0 1 N N N 14.896 -1.194 29.978 -3.720 -2.332 -0.997 O2 ERB 5 ERB C3 C3 C 0 1 N N S 13.762 -4.571 30.234 -0.331 -0.893 -1.104 C3 ERB 6 ERB O3 O3 O 0 1 N N N 12.558 -5.008 30.892 0.986 -1.377 -1.381 O3 ERB 7 ERB C4 C4 C 0 1 N N S 13.485 -4.221 28.762 -0.548 0.433 -1.846 C4 ERB 8 ERB O4 O4 O 0 1 N N N 11.134 -6.761 30.324 1.827 -1.164 0.780 O4 ERB 9 ERB C5 C5 C 0 1 N N R 13.658 -5.443 27.819 -0.258 1.597 -0.908 C5 ERB 10 ERB O5 O5 O 0 1 N N N 11.102 -5.157 33.599 4.968 -3.683 0.006 O5 ERB 11 ERB C6 C6 C 0 1 N N R 15.050 -5.551 27.182 -1.344 2.669 -0.978 C6 ERB 12 ERB O6 O6 O 0 1 N N N 8.621 -6.289 32.934 4.805 -1.595 1.533 O6 ERB 13 ERB C7 C7 C 0 1 N N N 15.160 -4.500 26.057 -2.664 2.105 -0.463 C7 ERB 14 ERB O7 O7 O 0 1 N N N 12.719 -5.404 26.738 1.001 2.180 -1.254 O7 ERB 15 ERB C8 C8 C 0 1 N N R 16.538 -3.890 25.747 -3.442 3.136 0.348 C8 ERB 16 ERB O8 O8 O 0 1 N N N 10.289 -4.694 25.420 3.641 1.902 -2.294 O8 ERB 17 ERB C9 C9 C 0 1 N N N 16.397 -2.584 24.974 -4.401 2.443 1.292 C9 ERB 18 ERB O9 O9 O 0 1 N N N 12.001 -7.623 26.879 1.876 2.135 0.909 O9 ERB 19 ERB C10 C10 C 0 1 N N R 15.867 -1.302 25.621 -5.407 1.443 0.777 C10 ERB 20 ERB O10 O10 O 0 1 N N N 16.061 -5.363 28.177 -0.939 3.783 -0.175 O10 ERB 21 ERB C11 C11 C 0 1 N N S 16.225 -1.254 27.110 -4.803 0.043 0.844 C11 ERB 22 ERB O11 O11 O 0 1 N N N 16.690 -2.542 23.794 -4.360 2.699 2.471 O11 ERB 23 ERB C12 C12 C 0 1 N N R 15.516 -0.139 27.898 -5.496 -0.923 -0.110 C12 ERB 24 ERB O12 O12 O 0 1 N N N 17.651 -1.144 27.225 -4.925 -0.448 2.186 O12 ERB 25 ERB C13 C13 C 0 1 N N R 15.800 -0.266 29.399 -4.795 -2.291 -0.022 C13 ERB 26 ERB C14 C14 C 0 1 N N R 12.363 -6.428 30.998 1.592 -2.077 -0.287 C14 ERB 27 ERB C15 C15 C 0 1 N N N 12.337 -6.901 32.468 2.931 -2.656 -0.744 C15 ERB 28 ERB C16 C16 C 0 1 N N R 11.044 -6.543 33.231 3.620 -3.371 0.415 C16 ERB 29 ERB C17 C17 C 0 1 N N S 9.820 -6.777 32.329 3.693 -2.496 1.658 C17 ERB 30 ERB C18 C18 C 0 1 N N S 9.980 -6.179 30.924 2.434 -1.696 1.945 C18 ERB 31 ERB C19 C19 C 0 1 N N N 10.993 -7.395 34.521 2.910 -4.693 0.717 C19 ERB 32 ERB C20 C20 C 0 1 N N N 10.766 -4.682 34.915 5.045 -4.529 -1.143 C20 ERB 33 ERB C21 C21 C 0 1 N N N 8.776 -6.448 30.025 1.429 -2.517 2.754 C21 ERB 34 ERB C22 C22 C 0 1 N N S 11.571 -6.261 26.824 2.091 1.733 -0.446 C22 ERB 35 ERB C23 C23 C 0 1 N N R 10.691 -6.076 25.586 3.395 2.349 -0.959 C23 ERB 36 ERB C24 C24 C 0 1 N N S 9.491 -7.042 25.643 4.549 1.913 -0.051 C24 ERB 37 ERB C25 C25 C 0 1 N N N 9.977 -8.486 25.882 4.236 2.330 1.389 C25 ERB 38 ERB C26 C26 C 0 1 N N R 10.928 -8.552 27.079 2.900 1.714 1.812 C26 ERB 39 ERB C27 C27 C 0 1 N N N 11.548 -9.947 27.239 2.552 2.174 3.229 C27 ERB 40 ERB C28 C28 C 0 1 N N N 9.226 -7.327 23.138 5.733 4.012 -0.280 C28 ERB 41 ERB C29 C29 C 0 1 N N N 7.348 -7.582 24.616 6.957 1.977 0.186 C29 ERB 42 ERB C30 C30 C 0 1 N N N 14.807 -3.674 32.437 -0.685 -3.289 -1.708 C30 ERB 43 ERB C31 C31 C 0 1 N N N 12.125 -3.515 28.612 0.418 0.475 -3.036 C31 ERB 44 ERB C32 C32 C 0 1 N N N 15.251 -6.966 26.613 -1.509 3.151 -2.422 C32 ERB 45 ERB C33 C33 C 0 1 N N N 17.421 -4.905 25.000 -4.239 4.055 -0.580 C33 ERB 46 ERB C34 C34 C 0 1 N N N 16.326 -0.030 24.894 -6.654 1.501 1.673 C34 ERB 47 ERB C35 C35 C 0 1 N N N 14.016 -0.080 27.562 -5.401 -0.431 -1.552 C35 ERB 48 ERB C36 C36 C 0 1 N N N 15.512 1.031 30.148 -5.806 -3.398 -0.328 C36 ERB 49 ERB C37 C37 C 0 1 N N N 15.916 0.887 31.605 -5.140 -4.763 -0.138 C37 ERB 50 ERB H2 H2 H 0 1 N N N 13.416 -2.691 31.173 -1.764 -1.626 -2.549 H2 ERB 51 ERB H3 H3 H 0 1 N N N 14.522 -5.366 30.271 -0.432 -0.732 -0.033 H3 ERB 52 ERB H4 H4 H 0 1 N N N 14.251 -3.490 28.465 -1.576 0.469 -2.204 H4 ERB 53 ERB H5 H5 H 0 1 N N N 13.487 -6.352 28.415 -0.203 1.220 0.120 H5 ERB 54 ERB HO6 HO6 H 0 1 N N N 7.886 -6.448 32.354 4.919 -1.003 2.289 HO6 ERB 55 ERB H7 H7 H 0 1 N N N 14.802 -4.977 25.133 -3.272 1.776 -1.306 H7 ERB 56 ERB H7A H7A H 0 1 N N N 14.491 -3.669 26.324 -2.456 1.236 0.173 H7A ERB 57 ERB H8 H8 H 0 1 N N N 17.027 -3.664 26.706 -2.757 3.740 0.946 H8 ERB 58 ERB HO8 HO8 H 0 1 N N N 9.745 -4.613 24.645 2.947 2.139 -2.923 HO8 ERB 59 ERB H10 H10 H 0 1 N N N 14.770 -1.335 25.553 -5.699 1.704 -0.235 H10 ERB 60 ERB HO10 HO10 H 0 0 N N N 15.952 -4.511 28.583 -1.575 4.511 -0.163 HO10 ERB 61 ERB H11 H11 H 0 1 N N N 15.913 -2.212 27.551 -3.741 0.089 0.591 H11 ERB 62 ERB H12 H12 H 0 1 N N N 15.955 0.814 27.568 -6.541 -1.044 0.172 H12 ERB 63 ERB HO12 HO12 H 0 0 N N N 17.894 -1.113 28.143 -4.474 0.096 2.846 HO12 ERB 64 ERB H13 H13 H 0 1 N N N 16.846 -0.568 29.558 -4.398 -2.426 0.982 H13 ERB 65 ERB H14 H14 H 0 1 N N N 13.196 -6.942 30.497 0.925 -2.874 0.031 H14 ERB 66 ERB H15 H15 H 0 1 N N N 12.451 -7.995 32.479 2.760 -3.363 -1.559 H15 ERB 67 ERB H15A H15A H 0 0 N N N 13.186 -6.438 32.993 3.569 -1.848 -1.108 H15A ERB 68 ERB H17 H17 H 0 1 N N N 9.721 -7.865 32.203 3.899 -3.145 2.527 H17 ERB 69 ERB H18 H18 H 0 1 N N N 10.112 -5.091 31.019 2.728 -0.834 2.581 H18 ERB 70 ERB H19 H19 H 0 1 N N N 10.948 -8.461 34.255 3.438 -5.215 1.515 H19 ERB 71 ERB H19A H19A H 0 0 N N N 11.894 -7.205 35.122 1.885 -4.491 1.030 H19A ERB 72 ERB H19B H19B H 0 0 N N N 10.100 -7.125 35.104 2.901 -5.313 -0.179 H19B ERB 73 ERB H20 H20 H 0 1 N N N 10.887 -3.589 34.953 6.091 -4.716 -1.386 H20 ERB 74 ERB H20A H20A H 0 0 N N N 9.722 -4.943 35.144 4.546 -5.474 -0.933 H20A ERB 75 ERB H20B H20B H 0 0 N N N 11.432 -5.151 35.655 4.558 -4.040 -1.987 H20B ERB 76 ERB H21 H21 H 0 1 N N N 7.875 -6.004 30.475 1.057 -3.340 2.144 H21 ERB 77 ERB H21A H21A H 0 0 N N N 8.950 -6.000 29.035 1.918 -2.915 3.644 H21A ERB 78 ERB H21B H21B H 0 0 N N N 8.635 -7.533 29.916 0.596 -1.880 3.052 H21B ERB 79 ERB H22 H22 H 0 1 N N N 10.981 -6.013 27.719 2.158 0.646 -0.495 H22 ERB 80 ERB H23 H23 H 0 1 N N N 11.295 -6.364 24.713 3.313 3.436 -0.948 H23 ERB 81 ERB H24 H24 H 0 1 N N N 8.889 -6.756 26.518 4.663 0.830 -0.102 H24 ERB 82 ERB H25 H25 H 0 1 N N N 9.107 -9.131 26.077 5.027 1.974 2.051 H25 ERB 83 ERB H25A H25A H 0 0 N N N 10.503 -8.842 24.984 4.172 3.416 1.448 H25A ERB 84 ERB H26 H26 H 0 1 N N N 10.371 -8.302 27.994 2.978 0.627 1.792 H26 ERB 85 ERB H27 H27 H 0 1 N N N 10.750 -10.688 27.395 1.600 1.737 3.529 H27 ERB 86 ERB H27A H27A H 0 0 N N N 12.114 -10.203 26.331 3.333 1.853 3.918 H27A ERB 87 ERB H27B H27B H 0 0 N N N 12.225 -9.950 28.106 2.474 3.261 3.249 H27B ERB 88 ERB H28 H28 H 0 1 N N N 8.507 -7.159 22.323 5.587 4.220 0.780 H28 ERB 89 ERB H28A H28A H 0 0 N N N 10.144 -6.755 22.940 6.665 4.467 -0.615 H28A ERB 90 ERB H28B H28B H 0 0 N N N 9.468 -8.398 23.199 4.901 4.429 -0.849 H28B ERB 91 ERB H29 H29 H 0 1 N N N 6.725 -7.454 23.719 7.057 0.929 -0.100 H29 ERB 92 ERB H29A H29A H 0 0 N N N 7.539 -8.653 24.780 7.857 2.520 -0.105 H29A ERB 93 ERB H29B H29B H 0 0 N N N 6.824 -7.165 25.489 6.824 2.047 1.265 H29B ERB 94 ERB H30 H30 H 0 1 N N N 14.054 -4.263 32.981 -1.375 -3.991 -2.175 H30 ERB 95 ERB H30A H30A H 0 0 N N N 15.739 -4.253 32.358 0.211 -3.196 -2.322 H30A ERB 96 ERB H30B H30B H 0 0 N N N 15.002 -2.738 32.980 -0.411 -3.654 -0.718 H30B ERB 97 ERB H31 H31 H 0 1 N N N 11.950 -3.276 27.553 0.213 -0.365 -3.700 H31 ERB 98 ERB H31A H31A H 0 0 N N N 11.326 -4.178 28.974 0.283 1.410 -3.581 H31A ERB 99 ERB H31B H31B H 0 0 N N N 12.127 -2.587 29.202 1.444 0.410 -2.674 H31B ERB 100 ERB H32 H32 H 0 1 N N N 16.249 -7.040 26.157 -1.792 2.311 -3.056 H32 ERB 101 ERB H32A H32A H 0 0 N N N 15.163 -7.703 27.425 -2.285 3.915 -2.464 H32A ERB 102 ERB H32B H32B H 0 0 N N N 14.484 -7.167 25.850 -0.567 3.571 -2.775 H32B ERB 103 ERB H33 H33 H 0 1 N N N 18.401 -4.453 24.787 -4.941 3.461 -1.165 H33 ERB 104 ERB H33A H33A H 0 0 N N N 17.559 -5.800 25.624 -4.788 4.785 0.015 H33A ERB 105 ERB H33B H33B H 0 0 N N N 16.935 -5.188 24.055 -3.556 4.575 -1.252 H33B ERB 106 ERB H34 H34 H 0 1 N N N 15.914 0.853 25.404 -7.078 2.505 1.641 H34 ERB 107 ERB H34A H34A H 0 0 N N N 17.425 0.021 24.902 -7.392 0.784 1.315 H34A ERB 108 ERB H34B H34B H 0 0 N N N 15.968 -0.053 23.854 -6.377 1.256 2.698 H34B ERB 109 ERB H35 H35 H 0 1 N N N 13.541 0.726 28.141 -4.353 -0.349 -1.840 H35 ERB 110 ERB H35A H35A H 0 0 N N N 13.889 0.117 26.487 -5.904 -1.139 -2.211 H35A ERB 111 ERB H35B H35B H 0 0 N N N 13.545 -1.041 27.817 -5.879 0.545 -1.635 H35B ERB 112 ERB H36 H36 H 0 1 N N N 16.084 1.851 29.690 -6.656 -3.312 0.348 H36 ERB 113 ERB H36A H36A H 0 0 N N N 14.437 1.256 30.088 -6.149 -3.303 -1.358 H36A ERB 114 ERB H37 H37 H 0 1 N N N 15.706 1.825 32.139 -4.289 -4.850 -0.814 H37 ERB 115 ERB H37A H37A H 0 0 N N N 15.344 0.068 32.065 -4.796 -4.859 0.892 H37A ERB 116 ERB H37B H37B H 0 0 N N N 16.991 0.663 31.667 -5.859 -5.552 -0.356 H37B ERB 117 # # 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 ERB C1 O1 DOUB N N 1 ERB C1 C2 SING N N 2 ERB C1 O2 SING N N 3 ERB N1 C24 SING N N 4 ERB N1 C28 SING N N 5 ERB N1 C29 SING N N 6 ERB C2 C3 SING N N 7 ERB C2 C30 SING N N 8 ERB O2 C13 SING N N 9 ERB C3 O3 SING N N 10 ERB C3 C4 SING N N 11 ERB O3 C14 SING N N 12 ERB C4 C5 SING N N 13 ERB C4 C31 SING N N 14 ERB O4 C14 SING N N 15 ERB O4 C18 SING N N 16 ERB C5 C6 SING N N 17 ERB C5 O7 SING N N 18 ERB O5 C16 SING N N 19 ERB O5 C20 SING N N 20 ERB C6 C7 SING N N 21 ERB C6 O10 SING N N 22 ERB C6 C32 SING N N 23 ERB O6 C17 SING N N 24 ERB C7 C8 SING N N 25 ERB O7 C22 SING N N 26 ERB C8 C9 SING N N 27 ERB C8 C33 SING N N 28 ERB O8 C23 SING N N 29 ERB C9 C10 SING N N 30 ERB C9 O11 DOUB N N 31 ERB O9 C22 SING N N 32 ERB O9 C26 SING N N 33 ERB C10 C11 SING N N 34 ERB C10 C34 SING N N 35 ERB C11 C12 SING N N 36 ERB C11 O12 SING N N 37 ERB C12 C13 SING N N 38 ERB C12 C35 SING N N 39 ERB C13 C36 SING N N 40 ERB C14 C15 SING N N 41 ERB C15 C16 SING N N 42 ERB C16 C17 SING N N 43 ERB C16 C19 SING N N 44 ERB C17 C18 SING N N 45 ERB C18 C21 SING N N 46 ERB C22 C23 SING N N 47 ERB C23 C24 SING N N 48 ERB C24 C25 SING N N 49 ERB C25 C26 SING N N 50 ERB C26 C27 SING N N 51 ERB C36 C37 SING N N 52 ERB C2 H2 SING N N 53 ERB C3 H3 SING N N 54 ERB C4 H4 SING N N 55 ERB C5 H5 SING N N 56 ERB O6 HO6 SING N N 57 ERB C7 H7 SING N N 58 ERB C7 H7A SING N N 59 ERB C8 H8 SING N N 60 ERB O8 HO8 SING N N 61 ERB C10 H10 SING N N 62 ERB O10 HO10 SING N N 63 ERB C11 H11 SING N N 64 ERB C12 H12 SING N N 65 ERB O12 HO12 SING N N 66 ERB C13 H13 SING N N 67 ERB C14 H14 SING N N 68 ERB C15 H15 SING N N 69 ERB C15 H15A SING N N 70 ERB C17 H17 SING N N 71 ERB C18 H18 SING N N 72 ERB C19 H19 SING N N 73 ERB C19 H19A SING N N 74 ERB C19 H19B SING N N 75 ERB C20 H20 SING N N 76 ERB C20 H20A SING N N 77 ERB C20 H20B SING N N 78 ERB C21 H21 SING N N 79 ERB C21 H21A SING N N 80 ERB C21 H21B SING N N 81 ERB C22 H22 SING N N 82 ERB C23 H23 SING N N 83 ERB C24 H24 SING N N 84 ERB C25 H25 SING N N 85 ERB C25 H25A SING N N 86 ERB C26 H26 SING N N 87 ERB C27 H27 SING N N 88 ERB C27 H27A SING N N 89 ERB C27 H27B SING N N 90 ERB C28 H28 SING N N 91 ERB C28 H28A SING N N 92 ERB C28 H28B SING N N 93 ERB C29 H29 SING N N 94 ERB C29 H29A SING N N 95 ERB C29 H29B SING N N 96 ERB C30 H30 SING N N 97 ERB C30 H30A SING N N 98 ERB C30 H30B SING N N 99 ERB C31 H31 SING N N 100 ERB C31 H31A SING N N 101 ERB C31 H31B SING N N 102 ERB C32 H32 SING N N 103 ERB C32 H32A SING N N 104 ERB C32 H32B SING N N 105 ERB C33 H33 SING N N 106 ERB C33 H33A SING N N 107 ERB C33 H33B SING N N 108 ERB C34 H34 SING N N 109 ERB C34 H34A SING N N 110 ERB C34 H34B SING N N 111 ERB C35 H35 SING N N 112 ERB C35 H35A SING N N 113 ERB C35 H35B SING N N 114 ERB C36 H36 SING N N 115 ERB C36 H36A SING N N 116 ERB C37 H37 SING N N 117 ERB C37 H37A SING N N 118 ERB C37 H37B SING N N 119 # # 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 ERB SMILES ACDLabs 12.01 "O=C3OC(CC)C(C)C(O)C(C(=O)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" ERB InChI InChI 1.03 "InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1" ERB InChIKey InChI 1.03 IDRYSCOQVVUBIJ-PPGFLMPOSA-N ERB SMILES_CANONICAL CACTVS 3.370 "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(=O)[C@H](C)[C@@H](O)[C@H]1C" ERB SMILES CACTVS 3.370 "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(=O)[CH](C)[CH](O)[CH]1C" ERB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[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" ERB SMILES "OpenEye OEToolkits" 1.7.6 "CCC1C(C(C(C(=O)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" # # 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 ERB "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12-dihydroxy-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 (non-preferred name)" ERB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12-bis(oxidanyl)-1-oxacyclotetradecane-2,10-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ERB "Create component" 2013-01-24 EBI ERB "Initial release" 2013-05-01 RCSB ERB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ERB _pdbx_chem_comp_synonyms.name 12-deoxyerythromycin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##