data_EFB # _chem_comp.id EFB _chem_comp.name "oligomycin B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H72 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-29 _chem_comp.pdbx_modified_date 2015-08-21 _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 805.046 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EFB _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 5BQ6 _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 EFB C1A C1 C 0 1 N N N 25.536 42.387 32.642 -5.742 2.606 -0.677 C1A EFB 1 EFB C10 C2 C 0 1 N N S 25.148 43.410 31.546 -5.088 1.335 -1.234 C10 EFB 2 EFB C11 C3 C 0 1 N N R 24.107 42.750 30.626 -3.657 1.253 -0.700 C11 EFB 3 EFB C12 C4 C 0 1 N N R 23.544 43.722 29.528 -3.031 -0.098 -1.049 C12 EFB 4 EFB C1B C5 C 0 1 N N N 24.545 43.921 28.359 -2.850 -0.203 -2.562 C1B EFB 5 EFB O37 O1 O 0 1 N N N 24.717 41.601 30.030 -2.833 2.312 -1.261 O37 EFB 6 EFB C36 C6 C 0 1 N N N 23.836 40.642 29.644 -1.785 2.718 -0.517 C36 EFB 7 EFB O36 O2 O 0 1 N N N 22.616 40.771 29.750 -1.603 2.221 0.578 O36 EFB 8 EFB C35 C7 C 0 1 N N N 24.347 39.468 29.086 -0.843 3.741 -1.004 C35 EFB 9 EFB C34 C8 C 0 1 N N N 25.720 39.322 28.972 0.144 4.146 -0.206 C34 EFB 10 EFB C33 C9 C 0 1 N N S 26.267 38.182 28.402 1.176 5.153 -0.620 C33 EFB 11 EFB C3B C10 C 0 1 N N N 27.057 37.391 29.472 1.560 4.974 -2.087 C3B EFB 12 EFB C32 C11 C 0 1 N N R 27.186 38.585 27.211 2.421 5.068 0.264 C32 EFB 13 EFB O32 O3 O 0 1 N N N 27.782 37.415 26.689 2.040 5.316 1.622 O32 EFB 14 EFB C31 C12 C 0 1 N N S 26.452 39.317 26.038 3.086 3.693 0.178 C31 EFB 15 EFB C3A C13 C 0 1 N N N 25.361 38.415 25.423 2.643 2.865 1.395 C3A EFB 16 EFB C30 C14 C 0 1 N N N 27.370 39.704 25.024 4.586 3.829 0.206 C30 EFB 17 EFB O30 O4 O 0 1 N N N 28.212 38.898 24.620 5.087 4.850 0.632 O30 EFB 18 EFB C29 C15 C 0 1 N N R 27.322 41.015 24.472 5.509 2.731 -0.280 C29 EFB 19 EFB C2D C16 C 0 1 N N N 28.016 41.096 23.091 4.725 1.737 -1.125 C2D EFB 20 EFB C28 C17 C 0 1 N N R 27.929 42.038 25.474 6.239 2.091 0.888 C28 EFB 21 EFB O28 O5 O 0 1 N N N 29.241 41.608 25.845 5.369 1.886 2.002 O28 EFB 22 EFB C27 C18 C 0 1 N N S 27.965 43.486 24.916 6.982 0.803 0.561 C27 EFB 23 EFB C2C C19 C 0 1 N N N 28.649 44.382 25.970 7.756 0.922 -0.748 C2C EFB 24 EFB C26 C20 C 0 1 N N N 26.658 43.969 24.586 6.098 -0.404 0.609 C26 EFB 25 EFB O26 O6 O 0 1 N N N 25.714 43.741 25.349 4.918 -0.280 0.882 O26 EFB 26 EFB C25 C21 C 0 1 N N R 26.419 44.733 23.414 6.599 -1.810 0.373 C25 EFB 27 EFB C2B C22 C 0 1 N N N 25.264 44.109 22.589 7.492 -2.215 1.549 C2B EFB 28 EFB O25 O7 O 0 1 N N N 27.586 44.745 22.597 7.337 -1.886 -0.844 O25 EFB 29 EFB C24 C23 C 0 1 N N S 26.052 46.201 23.874 5.388 -2.743 0.292 C24 EFB 30 EFB O24 O8 O 0 1 N N N 27.202 46.881 24.372 4.508 -2.286 -0.746 O24 EFB 31 EFB C23 C24 C 0 1 N N R 25.307 47.094 22.834 5.794 -4.182 -0.013 C23 EFB 32 EFB C2A C25 C 0 1 N N N 26.179 47.440 21.612 5.724 -4.430 -1.525 C2A EFB 33 EFB C22 C26 C 0 1 N N N 24.840 48.382 23.541 4.839 -5.156 0.687 C22 EFB 34 EFB C21 C27 C 0 1 N N N 23.861 48.076 24.494 3.525 -5.229 -0.046 C21 EFB 35 EFB C20 C28 C 0 1 N N N 23.871 48.628 25.768 2.460 -4.575 0.402 C20 EFB 36 EFB C19 C29 C 0 1 N N N 22.876 48.312 26.702 1.191 -4.630 -0.347 C19 EFB 37 EFB C18 C30 C 0 1 N N N 22.852 48.861 27.991 0.149 -3.932 0.082 C18 EFB 38 EFB C17 C31 C 0 1 N N R 21.852 48.502 28.922 -1.168 -3.904 -0.657 C17 EFB 39 EFB C1C C32 C 0 1 N N N 21.451 49.690 29.802 -0.889 -3.729 -2.151 C1C EFB 40 EFB C1D C33 C 0 1 N N N 20.521 50.652 29.053 -0.057 -2.464 -2.370 C1D EFB 41 EFB C16 C34 C 0 1 N N N 22.357 47.408 29.879 -1.978 -2.711 -0.144 C16 EFB 42 EFB C15 C35 C 0 1 N N N 22.674 46.082 29.164 -3.336 -2.593 -0.824 C15 EFB 43 EFB C13 C36 C 0 1 N N S 23.088 45.060 30.191 -3.938 -1.217 -0.540 C13 EFB 44 EFB O14 O9 O 0 1 N N N 24.138 45.603 31.054 -5.218 -1.083 -1.162 O14 EFB 45 EFB C8 C37 C 0 1 N N S 24.592 44.734 32.130 -5.900 0.120 -0.790 C8 EFB 46 EFB O9 O10 O 0 1 N N N 23.505 44.370 33.004 -6.060 0.158 0.631 O9 EFB 47 EFB C7 C38 C 0 1 N N N 25.604 45.444 32.864 -7.257 0.143 -1.449 C7 EFB 48 EFB O7 O11 O 0 1 N N N 26.799 45.185 32.697 -7.436 0.791 -2.460 O7 EFB 49 EFB C6 C39 C 0 1 N N N 25.258 46.458 33.789 -8.398 -0.652 -0.867 C6 EFB 50 EFB C5 C40 C 0 1 N N S 24.065 46.033 34.695 -8.359 -0.601 0.659 C5 EFB 51 EFB C51 C41 C 0 1 N N N 24.558 45.013 35.729 -8.833 0.770 1.142 C51 EFB 52 EFB C4 C42 C 0 1 N N S 22.956 45.462 33.780 -6.930 -0.853 1.145 C4 EFB 53 EFB C3 C43 C 0 1 N N N 21.682 44.969 34.508 -6.904 -0.812 2.675 C3 EFB 54 EFB C2 C44 C 0 1 N N R 20.640 44.569 33.450 -5.507 -1.187 3.172 C2 EFB 55 EFB C1 C45 C 0 1 N N N 19.532 43.685 34.052 -5.446 -1.025 4.692 C1 EFB 56 EFB O2 O12 O 0 1 N N N 20.075 45.753 32.854 -5.226 -2.545 2.826 O2 EFB 57 EFB H1 H1 H 0 1 N N N 26.281 42.835 33.315 -5.762 2.556 0.412 H1 EFB 58 EFB H2 H2 H 0 1 N N N 24.641 42.110 33.218 -5.167 3.477 -0.990 H2 EFB 59 EFB H3 H3 H 0 1 N N N 25.961 41.488 32.171 -6.761 2.687 -1.056 H3 EFB 60 EFB H4 H4 H 0 1 N N N 26.045 43.641 30.952 -5.077 1.395 -2.321 H4 EFB 61 EFB H5 H5 H 0 1 N N N 23.260 42.429 31.250 -3.680 1.364 0.389 H5 EFB 62 EFB H6 H6 H 0 1 N N N 22.645 43.246 29.109 -2.057 -0.169 -0.563 H6 EFB 63 EFB H7 H7 H 0 1 N N N 24.822 42.942 27.942 -3.821 -0.121 -3.051 H7 EFB 64 EFB H8 H8 H 0 1 N N N 24.076 44.534 27.575 -2.201 0.602 -2.907 H8 EFB 65 EFB H9 H9 H 0 1 N N N 25.447 44.429 28.731 -2.399 -1.164 -2.808 H9 EFB 66 EFB H10 H10 H 0 1 N N N 23.682 38.686 28.749 -0.973 4.157 -1.991 H10 EFB 67 EFB H11 H11 H 0 1 N N N 26.372 40.105 29.331 0.186 3.717 0.794 H11 EFB 68 EFB H12 H12 H 0 1 N N N 25.471 37.530 28.012 0.741 6.159 -0.495 H12 EFB 69 EFB H13 H13 H 0 1 N N N 26.385 37.120 30.299 0.676 5.102 -2.712 H13 EFB 70 EFB H14 H14 H 0 1 N N N 27.470 36.477 29.021 2.309 5.717 -2.360 H14 EFB 71 EFB H15 H15 H 0 1 N N N 27.878 38.014 29.856 1.968 3.974 -2.236 H15 EFB 72 EFB H16 H16 H 0 1 N N N 27.964 39.261 27.596 3.138 5.840 -0.045 H16 EFB 73 EFB H17 H17 H 0 1 N N N 28.107 37.588 25.813 1.638 6.184 1.765 H17 EFB 74 EFB H18 H18 H 0 1 N N N 25.962 40.210 26.454 2.760 3.185 -0.726 H18 EFB 75 EFB H19 H19 H 0 1 N N N 24.649 38.114 26.206 1.559 2.757 1.386 H19 EFB 76 EFB H20 H20 H 0 1 N N N 24.828 38.969 24.636 3.107 1.880 1.353 H20 EFB 77 EFB H21 H21 H 0 1 N N N 25.828 37.519 24.988 2.950 3.372 2.310 H21 EFB 78 EFB H22 H22 H 0 1 N N N 26.269 41.296 24.322 6.261 3.220 -0.927 H22 EFB 79 EFB H23 H23 H 0 1 N N N 27.952 42.125 22.708 4.294 2.251 -1.984 H23 EFB 80 EFB H24 H24 H 0 1 N N N 29.073 40.808 23.194 5.394 0.949 -1.473 H24 EFB 81 EFB H25 H25 H 0 1 N N N 27.517 40.412 22.389 3.928 1.298 -0.526 H25 EFB 82 EFB H26 H26 H 0 1 N N N 27.288 42.044 26.368 7.009 2.822 1.228 H26 EFB 83 EFB H27 H27 H 0 1 N N N 29.617 42.229 26.457 4.975 2.698 2.347 H27 EFB 84 EFB H28 H28 H 0 1 N N N 28.593 43.484 24.013 7.750 0.671 1.362 H28 EFB 85 EFB H29 H29 H 0 1 N N N 29.648 43.982 26.199 8.273 1.881 -0.779 H29 EFB 86 EFB H30 H30 H 0 1 N N N 28.745 45.404 25.575 8.484 0.114 -0.815 H30 EFB 87 EFB H31 H31 H 0 1 N N N 28.042 44.398 26.887 7.062 0.857 -1.587 H31 EFB 88 EFB H32 H32 H 0 1 N N N 24.348 44.087 23.198 7.836 -3.240 1.408 H32 EFB 89 EFB H33 H33 H 0 1 N N N 25.090 44.713 21.686 8.351 -1.547 1.600 H33 EFB 90 EFB H34 H34 H 0 1 N N N 25.534 43.083 22.297 6.923 -2.148 2.477 H34 EFB 91 EFB H35 H35 H 0 1 N N N 28.309 45.124 23.083 8.198 -1.446 -0.810 H35 EFB 92 EFB H36 H36 H 0 1 N N N 25.355 46.080 24.716 4.852 -2.720 1.246 H36 EFB 93 EFB H37 H37 H 0 1 N N N 27.648 46.329 25.004 3.716 -2.829 -0.857 H37 EFB 94 EFB H38 H38 H 0 1 N N N 24.419 46.547 22.485 6.810 -4.390 0.327 H38 EFB 95 EFB H39 H39 H 0 1 N N N 26.504 46.512 21.119 4.705 -4.265 -1.873 H39 EFB 96 EFB H40 H40 H 0 1 N N N 25.594 48.046 20.904 6.399 -3.745 -2.037 H40 EFB 97 EFB H41 H41 H 0 1 N N N 27.061 48.009 21.941 6.019 -5.458 -1.738 H41 EFB 98 EFB H42 H42 H 0 1 N N N 25.698 48.856 24.040 5.289 -6.151 0.715 H42 EFB 99 EFB H43 H43 H 0 1 N N N 24.420 49.075 22.797 4.663 -4.817 1.706 H43 EFB 100 EFB H44 H44 H 0 1 N N N 23.072 47.388 24.229 3.438 -5.827 -0.942 H44 EFB 101 EFB H45 H45 H 0 1 N N N 24.659 49.313 26.044 2.520 -4.007 1.313 H45 EFB 102 EFB H46 H46 H 0 1 N N N 22.098 47.619 26.418 1.135 -5.249 -1.232 H46 EFB 103 EFB H47 H47 H 0 1 N N N 23.612 49.572 28.278 0.240 -3.381 1.009 H47 EFB 104 EFB H48 H48 H 0 1 N N N 20.958 48.129 28.401 -1.712 -4.829 -0.489 H48 EFB 105 EFB H49 H49 H 0 1 N N N 20.932 49.314 30.696 -0.338 -4.595 -2.521 H49 EFB 106 EFB H50 H50 H 0 1 N N N 22.358 50.233 30.106 -1.832 -3.642 -2.689 H50 EFB 107 EFB H51 H51 H 0 1 N N N 20.253 51.491 29.712 0.888 -2.553 -1.834 H51 EFB 108 EFB H52 H52 H 0 1 N N N 21.034 51.037 28.159 0.140 -2.339 -3.435 H52 EFB 109 EFB H53 H53 H 0 1 N N N 19.608 50.118 28.750 -0.606 -1.599 -1.998 H53 EFB 110 EFB H54 H54 H 0 1 N N N 23.272 47.768 30.371 -2.133 -2.833 0.935 H54 EFB 111 EFB H55 H55 H 0 1 N N N 21.582 47.221 30.637 -1.399 -1.803 -0.305 H55 EFB 112 EFB H56 H56 H 0 1 N N N 21.780 45.728 28.630 -3.263 -2.753 -1.898 H56 EFB 113 EFB H57 H57 H 0 1 N N N 23.493 46.236 28.446 -4.010 -3.358 -0.415 H57 EFB 114 EFB H58 H58 H 0 1 N N N 22.210 44.832 30.813 -4.068 -1.108 0.540 H58 EFB 115 EFB H59 H59 H 0 1 N N N 26.130 46.672 34.425 -9.344 -0.235 -1.218 H59 EFB 116 EFB H60 H60 H 0 1 N N N 24.978 47.365 33.234 -8.324 -1.691 -1.200 H60 EFB 117 EFB H61 H61 H 0 1 N N N 23.679 46.921 35.217 -9.019 -1.375 1.062 H61 EFB 118 EFB H62 H62 H 0 1 N N N 25.342 45.470 36.350 -9.854 0.942 0.801 H62 EFB 119 EFB H63 H63 H 0 1 N N N 23.718 44.704 36.368 -8.804 0.802 2.231 H63 EFB 120 EFB H64 H64 H 0 1 N N N 24.967 44.134 35.210 -8.180 1.544 0.738 H64 EFB 121 EFB H65 H65 H 0 1 N N N 22.652 46.264 33.092 -6.600 -1.836 0.805 H65 EFB 122 EFB H66 H66 H 0 1 N N N 21.280 45.775 35.139 -7.154 0.193 3.016 H66 EFB 123 EFB H67 H67 H 0 1 N N N 21.926 44.099 35.136 -7.633 -1.520 3.070 H67 EFB 124 EFB H68 H68 H 0 1 N N N 21.154 43.984 32.673 -4.768 -0.533 2.707 H68 EFB 125 EFB H69 H69 H 0 1 N N N 19.982 42.788 34.502 -6.184 -1.679 5.157 H69 EFB 126 EFB H70 H70 H 0 1 N N N 18.991 44.251 34.825 -4.450 -1.292 5.047 H70 EFB 127 EFB H71 H71 H 0 1 N N N 18.831 43.386 33.259 -5.660 0.010 4.957 H71 EFB 128 EFB H72 H72 H 0 1 N N N 20.771 46.287 32.488 -5.845 -3.183 3.206 H72 EFB 129 # 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 EFB C2A C23 SING N N 1 EFB C2B C25 SING N N 2 EFB O25 C25 SING N N 3 EFB C23 C22 SING N N 4 EFB C23 C24 SING N N 5 EFB C2D C29 SING N N 6 EFB C25 C24 SING N N 7 EFB C25 C26 SING N N 8 EFB C22 C21 SING N N 9 EFB C24 O24 SING N N 10 EFB C29 C30 SING N N 11 EFB C29 C28 SING N N 12 EFB C21 C20 DOUB N E 13 EFB C26 C27 SING N N 14 EFB C26 O26 DOUB N N 15 EFB O30 C30 DOUB N N 16 EFB C27 C28 SING N N 17 EFB C27 C2C SING N N 18 EFB C30 C31 SING N N 19 EFB C3A C31 SING N N 20 EFB C28 O28 SING N N 21 EFB C20 C19 SING N N 22 EFB C31 C32 SING N N 23 EFB O32 C32 SING N N 24 EFB C19 C18 DOUB N E 25 EFB C32 C33 SING N N 26 EFB C18 C17 SING N N 27 EFB C1B C12 SING N N 28 EFB C33 C34 SING N N 29 EFB C33 C3B SING N N 30 EFB C17 C1C SING N N 31 EFB C17 C16 SING N N 32 EFB C34 C35 DOUB N E 33 EFB C1D C1C SING N N 34 EFB C35 C36 SING N N 35 EFB C15 C16 SING N N 36 EFB C15 C13 SING N N 37 EFB C12 C13 SING N N 38 EFB C12 C11 SING N N 39 EFB C36 O36 DOUB N N 40 EFB C36 O37 SING N N 41 EFB O37 C11 SING N N 42 EFB C13 O14 SING N N 43 EFB C11 C10 SING N N 44 EFB O14 C8 SING N N 45 EFB C10 C8 SING N N 46 EFB C10 C1A SING N N 47 EFB C8 C7 SING N N 48 EFB C8 O9 SING N N 49 EFB O7 C7 DOUB N N 50 EFB O2 C2 SING N N 51 EFB C7 C6 SING N N 52 EFB O9 C4 SING N N 53 EFB C2 C1 SING N N 54 EFB C2 C3 SING N N 55 EFB C4 C3 SING N N 56 EFB C4 C5 SING N N 57 EFB C6 C5 SING N N 58 EFB C5 C51 SING N N 59 EFB C1A H1 SING N N 60 EFB C1A H2 SING N N 61 EFB C1A H3 SING N N 62 EFB C10 H4 SING N N 63 EFB C11 H5 SING N N 64 EFB C12 H6 SING N N 65 EFB C1B H7 SING N N 66 EFB C1B H8 SING N N 67 EFB C1B H9 SING N N 68 EFB C35 H10 SING N N 69 EFB C34 H11 SING N N 70 EFB C33 H12 SING N N 71 EFB C3B H13 SING N N 72 EFB C3B H14 SING N N 73 EFB C3B H15 SING N N 74 EFB C32 H16 SING N N 75 EFB O32 H17 SING N N 76 EFB C31 H18 SING N N 77 EFB C3A H19 SING N N 78 EFB C3A H20 SING N N 79 EFB C3A H21 SING N N 80 EFB C29 H22 SING N N 81 EFB C2D H23 SING N N 82 EFB C2D H24 SING N N 83 EFB C2D H25 SING N N 84 EFB C28 H26 SING N N 85 EFB O28 H27 SING N N 86 EFB C27 H28 SING N N 87 EFB C2C H29 SING N N 88 EFB C2C H30 SING N N 89 EFB C2C H31 SING N N 90 EFB C2B H32 SING N N 91 EFB C2B H33 SING N N 92 EFB C2B H34 SING N N 93 EFB O25 H35 SING N N 94 EFB C24 H36 SING N N 95 EFB O24 H37 SING N N 96 EFB C23 H38 SING N N 97 EFB C2A H39 SING N N 98 EFB C2A H40 SING N N 99 EFB C2A H41 SING N N 100 EFB C22 H42 SING N N 101 EFB C22 H43 SING N N 102 EFB C21 H44 SING N N 103 EFB C20 H45 SING N N 104 EFB C19 H46 SING N N 105 EFB C18 H47 SING N N 106 EFB C17 H48 SING N N 107 EFB C1C H49 SING N N 108 EFB C1C H50 SING N N 109 EFB C1D H51 SING N N 110 EFB C1D H52 SING N N 111 EFB C1D H53 SING N N 112 EFB C16 H54 SING N N 113 EFB C16 H55 SING N N 114 EFB C15 H56 SING N N 115 EFB C15 H57 SING N N 116 EFB C13 H58 SING N N 117 EFB C6 H59 SING N N 118 EFB C6 H60 SING N N 119 EFB C5 H61 SING N N 120 EFB C51 H62 SING N N 121 EFB C51 H63 SING N N 122 EFB C51 H64 SING N N 123 EFB C4 H65 SING N N 124 EFB C3 H66 SING N N 125 EFB C3 H67 SING N N 126 EFB C2 H68 SING N N 127 EFB C1 H69 SING N N 128 EFB C1 H70 SING N N 129 EFB C1 H71 SING N N 130 EFB O2 H72 SING N N 131 # 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 EFB SMILES ACDLabs 12.01 "CC1C3(OC2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)C(C(O)C(C)C(=O)C(C(O)C(CC=CC=CC(CC)CC2)C)(C)O)C)C)C(CC(C)C(O3)CC(C)O)=O" EFB InChI InChI 1.03 ;InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m0/s1 ; EFB InChIKey InChI 1.03 QPRQJOHKNJIMGN-WVUAJZTGSA-N EFB SMILES_CANONICAL CACTVS 3.385 "CC[C@@H]/1CC[C@@H]2O[C@@]3(O[C@@H](C[C@@H](C)O)[C@@H](C)CC3=O)[C@@H](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C/1)[C@@H]2C" EFB SMILES CACTVS 3.385 "CC[CH]1CC[CH]2O[C]3(O[CH](C[CH](C)O)[CH](C)CC3=O)[CH](C)[CH](OC(=O)C=C[CH](C)[CH](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C(=O)[C](C)(O)[CH](O)[CH](C)CC=CC=C1)[CH]2C" EFB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C" EFB SMILES "OpenEye OEToolkits" 1.9.2 "CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)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 EFB "SYSTEMATIC NAME" ACDLabs 12.01 ;(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27S,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-5',6'-dihydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,3',9,13(4'H)-tetrone ; EFB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;(1S,4R,5E,5'S,6'S,7E,10R,11S,12R,14S,15R,16R,18S,19R,20S,21E,25R,26S,27S,29R)-4-ethyl-5',10,12,14,16,18,20,26,29-nonamethyl-11,12,15,19-tetrakis(oxidanyl)-6'-[(2R)-2-oxidanylpropyl]spiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-3',13,17,23-tetrone ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EFB "Create component" 2015-05-29 RCSB EFB "Initial release" 2015-08-26 RCSB #