data_E21 # _chem_comp.id E21 _chem_comp.name 21-hydroxy-oligomycin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H74 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 807.062 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E21 _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 5BQJ _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 E21 C1A C1 C 0 1 N N N 25.682 42.249 32.786 -5.656 2.886 -0.841 C1A E21 1 E21 C10 C2 C 0 1 N N S 25.233 43.274 31.718 -5.072 1.582 -1.399 C10 E21 2 E21 C11 C3 C 0 1 N N R 24.197 42.629 30.783 -3.659 1.411 -0.846 C11 E21 3 E21 C12 C4 C 0 1 N N R 23.755 43.613 29.657 -3.105 0.031 -1.210 C12 E21 4 E21 C1B C5 C 0 1 N N N 24.886 43.838 28.628 -2.940 -0.062 -2.727 C1B E21 5 E21 O37 O1 O 0 1 N N N 24.738 41.411 30.247 -2.780 2.434 -1.390 O37 E21 6 E21 C36 C6 C 0 1 N N N 23.814 40.548 29.717 -1.761 2.834 -0.609 C36 E21 7 E21 O36 O2 O 0 1 N N N 22.591 40.733 29.745 -1.637 2.363 0.505 O36 E21 8 E21 C35 C7 C 0 1 N N N 24.315 39.394 29.117 -0.783 3.831 -1.074 C35 E21 9 E21 C34 C8 C 0 1 N N N 25.691 39.204 29.102 0.182 4.208 -0.242 C34 E21 10 E21 C33 C9 C 0 1 N N S 26.259 38.090 28.504 1.246 5.198 -0.613 C33 E21 11 E21 C3B C10 C 0 1 N N N 27.100 37.340 29.555 1.593 5.109 -2.096 C3B E21 12 E21 C32 C11 C 0 1 N N R 27.141 38.519 27.292 2.496 5.004 0.239 C32 E21 13 E21 O32 O3 O 0 1 N N N 27.829 37.365 26.754 2.156 5.152 1.622 O32 E21 14 E21 C31 C12 C 0 1 N N S 26.338 39.225 26.141 3.138 3.630 0.032 C31 E21 15 E21 C3A C13 C 0 1 N N N 25.175 38.349 25.643 2.578 2.668 1.091 C3A E21 16 E21 C30 C14 C 0 1 N N N 27.183 39.530 25.051 4.627 3.748 0.221 C30 E21 17 E21 O30 O4 O 0 1 N N N 27.907 38.650 24.583 5.073 4.732 0.774 O30 E21 18 E21 C29 C15 C 0 1 N N R 27.192 40.832 24.484 5.596 2.685 -0.244 C29 E21 19 E21 C2D C16 C 0 1 N N N 27.953 40.842 23.139 4.905 1.731 -1.209 C2D E21 20 E21 C28 C17 C 0 1 N N R 27.781 41.857 25.511 6.226 2.010 0.959 C28 E21 21 E21 O28 O5 O 0 1 N N N 29.061 41.417 25.978 5.271 1.853 2.014 O28 E21 22 E21 C27 C18 C 0 1 N N S 27.855 43.309 24.988 6.924 0.687 0.691 C27 E21 23 E21 C2C C19 C 0 1 N N N 28.534 44.170 26.083 7.848 0.779 -0.518 C2C E21 24 E21 C26 C20 C 0 1 N N N 26.560 43.823 24.701 5.964 -0.458 0.602 C26 E21 25 E21 O26 O6 O 0 1 N N N 25.639 43.629 25.506 4.777 -0.278 0.791 O26 E21 26 E21 C25 C21 C 0 1 N N R 26.332 44.605 23.534 6.413 -1.876 0.330 C25 E21 27 E21 C2B C22 C 0 1 N N N 25.195 43.978 22.708 7.385 -2.304 1.434 C2B E21 28 E21 O25 O7 O 0 1 N N N 27.514 44.639 22.719 7.062 -1.954 -0.938 O25 E21 29 E21 C24 C23 C 0 1 N N S 25.978 46.075 23.997 5.180 -2.780 0.333 C24 E21 30 E21 O24 O8 O 0 1 N N N 27.156 46.751 24.508 4.266 -2.335 -0.675 O24 E21 31 E21 C23 C24 C 0 1 N N R 25.266 46.973 22.948 5.544 -4.237 0.060 C23 E21 32 E21 C2A C25 C 0 1 N N N 26.154 47.300 21.726 5.525 -4.502 -1.448 C2A E21 33 E21 C22 C26 C 0 1 N N N 24.827 48.277 23.641 4.513 -5.144 0.745 C22 E21 34 E21 C21 C27 C 0 1 N N N 23.833 48.002 24.594 3.236 -5.174 -0.053 C21 E21 35 E21 C20 C28 C 0 1 N N N 23.913 48.492 25.893 2.147 -4.558 0.400 C20 E21 36 E21 C19 C29 C 0 1 N N N 22.919 48.204 26.830 0.911 -4.562 -0.403 C19 E21 37 E21 C18 C30 C 0 1 N N N 22.976 48.714 28.131 -0.147 -3.895 0.031 C18 E21 38 E21 C17 C31 C 0 1 N N S 21.969 48.379 29.056 -1.428 -3.818 -0.767 C17 E21 39 E21 C1C C32 C 0 1 N N N 21.470 49.584 29.879 -1.088 -3.546 -2.231 C1C E21 40 E21 C1D C33 C 0 1 N N N 21.063 50.747 28.979 -0.242 -2.275 -2.332 C1D E21 41 E21 C16 C34 C 0 1 N N R 22.471 47.292 30.034 -2.270 -2.674 -0.197 C16 E21 42 E21 O16 O9 O 0 1 N N N 23.577 47.779 30.840 -2.617 -2.993 1.158 O16 E21 43 E21 C15 C35 C 0 1 N N N 22.903 46.009 29.290 -3.549 -2.444 -0.994 C15 E21 44 E21 C13 C36 C 0 1 N N S 23.247 44.940 30.313 -4.076 -1.037 -0.709 C13 E21 45 E21 O14 O10 O 0 1 N N N 24.234 45.470 31.278 -5.342 -0.831 -1.339 O14 E21 46 E21 C8 C37 C 0 1 N N R 24.618 44.541 32.339 -5.956 0.410 -0.970 C8 E21 47 E21 O9 O11 O 0 1 N N N 23.454 44.128 33.134 -6.140 0.442 0.448 O9 E21 48 E21 C7 C38 C 0 1 N N N 25.695 45.257 33.224 -7.323 0.499 -1.651 C7 E21 49 E21 C6 C39 C 0 1 N N N 25.076 46.291 34.173 -8.207 -0.654 -1.173 C6 E21 50 E21 C5 C40 C 0 1 N N S 23.870 45.722 34.956 -8.284 -0.685 0.352 C5 E21 51 E21 C51 C41 C 0 1 N N N 24.346 44.635 35.950 -9.083 0.517 0.859 C51 E21 52 E21 C4 C42 C 0 1 N N S 22.837 45.191 33.927 -6.884 -0.665 0.962 C4 E21 53 E21 C3 C43 C 0 1 N N N 21.521 44.705 34.579 -6.992 -0.538 2.484 C3 E21 54 E21 C2 C44 C 0 1 N N R 20.451 44.451 33.501 -5.600 -0.658 3.106 C2 E21 55 E21 C1 C45 C 0 1 N N N 19.262 43.687 34.107 -5.691 -0.407 4.613 C1 E21 56 E21 O2 O12 O 0 1 N N N 19.996 45.706 32.945 -5.085 -1.971 2.873 O2 E21 57 E21 H1 H1 H 0 1 N N N 26.423 42.714 33.453 -5.690 2.833 0.247 H1 E21 58 E21 H2 H2 H 0 1 N N N 24.810 41.927 33.375 -5.029 3.724 -1.145 H2 E21 59 E21 H3 H3 H 0 1 N N N 26.132 41.376 32.290 -6.665 3.028 -1.230 H3 E21 60 E21 H4 H4 H 0 1 N N N 26.111 43.565 31.122 -5.043 1.643 -2.486 H4 E21 61 E21 H5 H5 H 0 1 N N N 23.306 42.392 31.383 -3.688 1.511 0.241 H5 E21 62 E21 H6 H6 H 0 1 N N N 22.905 43.156 29.129 -2.133 -0.097 -0.732 H6 E21 63 E21 H7 H7 H 0 1 N N N 25.196 42.871 28.206 -3.907 0.088 -3.208 H7 E21 64 E21 H8 H8 H 0 1 N N N 24.522 44.490 27.820 -2.244 0.707 -3.065 H8 E21 65 E21 H9 H9 H 0 1 N N N 25.744 44.313 29.125 -2.551 -1.045 -2.991 H9 E21 66 E21 H10 H10 H 0 1 N N N 23.651 38.666 28.675 -0.871 4.247 -2.064 H10 E21 67 E21 H11 H11 H 0 1 N N N 26.331 39.940 29.566 0.186 3.775 0.755 H11 E21 68 E21 H12 H12 H 0 1 N N N 25.477 37.410 28.135 0.853 6.212 -0.420 H12 E21 69 E21 H13 H13 H 0 1 N N N 26.458 37.048 30.399 0.703 5.317 -2.691 H13 E21 70 E21 H14 H14 H 0 1 N N N 27.538 36.440 29.099 2.367 5.839 -2.333 H14 E21 71 E21 H15 H15 H 0 1 N N N 27.905 37.997 29.917 1.956 4.107 -2.325 H15 E21 72 E21 H16 H16 H 0 1 N N N 27.886 39.238 27.662 3.228 5.776 -0.024 H16 E21 73 E21 H17 H17 H 0 1 N N N 28.038 37.518 25.840 1.788 6.018 1.846 H17 E21 74 E21 H18 H18 H 0 1 N N N 25.913 40.153 26.552 2.905 3.253 -0.956 H18 E21 75 E21 H19 H19 H 0 1 N N N 24.511 38.106 26.486 1.496 2.595 0.980 H19 E21 76 E21 H20 H20 H 0 1 N N N 24.608 38.895 24.875 3.024 1.683 0.959 H20 E21 77 E21 H21 H21 H 0 1 N N N 25.575 37.419 25.212 2.816 3.045 2.086 H21 E21 78 E21 H22 H22 H 0 1 N N N 26.156 41.139 24.278 6.394 3.210 -0.804 H22 E21 79 E21 H23 H23 H 0 1 N N N 27.946 41.859 22.721 4.489 2.296 -2.043 H23 E21 80 E21 H24 H24 H 0 1 N N N 28.992 40.520 23.303 5.628 1.007 -1.584 H24 E21 81 E21 H25 H25 H 0 1 N N N 27.463 40.153 22.435 4.103 1.207 -0.689 H25 E21 82 E21 H26 H26 H 0 1 N N N 27.092 41.867 26.369 7.001 2.704 1.357 H26 E21 83 E21 H27 H27 H 0 1 N N N 29.406 42.048 26.599 4.898 2.686 2.333 H27 E21 84 E21 H28 H28 H 0 1 N N N 28.484 43.328 24.085 7.580 0.490 1.571 H28 E21 85 E21 H29 H29 H 0 1 N N N 29.534 43.767 26.299 8.443 1.690 -0.453 H29 E21 86 E21 H30 H30 H 0 1 N N N 28.626 45.207 25.729 8.510 -0.087 -0.536 H30 E21 87 E21 H31 H31 H 0 1 N N N 27.924 44.147 26.998 7.252 0.799 -1.431 H31 E21 88 E21 H32 H32 H 0 1 N N N 24.278 43.942 23.314 7.698 -3.334 1.263 H32 E21 89 E21 H33 H33 H 0 1 N N N 25.017 44.586 21.809 8.259 -1.652 1.421 H33 E21 90 E21 H34 H34 H 0 1 N N N 25.478 42.958 22.410 6.891 -2.229 2.402 H34 E21 91 E21 H35 H35 H 0 1 N N N 28.229 45.024 23.213 7.923 -1.515 -0.967 H35 E21 92 E21 H36 H36 H 0 1 N N N 25.274 45.965 24.835 4.686 -2.711 1.307 H36 E21 93 E21 H37 H37 H 0 1 N N N 27.587 46.197 25.149 3.457 -2.862 -0.733 H37 E21 94 E21 H38 H38 H 0 1 N N N 24.368 46.446 22.594 6.529 -4.476 0.452 H38 E21 95 E21 H39 H39 H 0 1 N N N 26.464 46.365 21.236 4.532 -4.290 -1.842 H39 E21 96 E21 H40 H40 H 0 1 N N N 25.585 47.916 21.014 6.256 -3.860 -1.939 H40 E21 97 E21 H41 H41 H 0 1 N N N 27.045 47.852 22.058 5.775 -5.547 -1.636 H41 E21 98 E21 H42 H42 H 0 1 N N N 25.694 48.734 24.140 4.920 -6.151 0.828 H42 E21 99 E21 H43 H43 H 0 1 N N N 24.428 48.973 22.889 4.310 -4.756 1.745 H43 E21 100 E21 H44 H44 H 0 1 N N N 22.986 47.395 24.311 3.189 -5.706 -0.991 H44 E21 101 E21 H45 H45 H 0 1 N N N 24.755 49.104 26.181 2.164 -4.060 1.355 H45 E21 102 E21 H46 H46 H 0 1 N N N 22.089 47.575 26.544 0.892 -5.115 -1.331 H46 E21 103 E21 H47 H47 H 0 1 N N N 23.789 49.362 28.425 -0.096 -3.389 0.990 H47 E21 104 E21 H48 H48 H 0 1 N N N 21.104 47.965 28.517 -1.970 -4.756 -0.681 H48 E21 105 E21 H49 H49 H 0 1 N N N 22.276 49.917 30.550 -0.527 -4.389 -2.636 H49 E21 106 E21 H50 H50 H 0 1 N N N 20.600 49.273 30.476 -2.009 -3.416 -2.800 H50 E21 107 E21 H51 H51 H 0 1 N N N 20.714 51.586 29.599 -0.762 -1.453 -1.838 H51 E21 108 E21 H52 H52 H 0 1 N N N 21.929 51.068 28.381 0.720 -2.440 -1.847 H52 E21 109 E21 H53 H53 H 0 1 N N N 20.253 50.425 28.308 -0.083 -2.027 -3.381 H53 E21 110 E21 H54 H54 H 0 1 N N N 21.635 47.028 30.699 -1.668 -1.764 -0.199 H54 E21 111 E21 H55 H55 H 0 1 N N N 23.865 47.093 31.431 -3.154 -2.318 1.595 H55 E21 112 E21 H56 H56 H 0 1 N N N 22.079 45.657 28.651 -3.403 -2.581 -2.056 H56 E21 113 E21 H57 H57 H 0 1 N N N 23.785 46.222 28.668 -4.302 -3.174 -0.663 H57 E21 114 E21 H58 H58 H 0 1 N N N 22.326 44.697 30.864 -4.202 -0.926 0.375 H58 E21 115 E21 H59 H59 H 0 1 N N N 26.222 44.499 33.822 -7.803 1.447 -1.422 H59 E21 116 E21 H60 H60 H 0 1 N N N 26.412 45.767 32.564 -7.190 0.421 -2.731 H60 E21 117 E21 H61 H61 H 0 1 N N N 25.843 46.615 34.892 -9.212 -0.525 -1.584 H61 E21 118 E21 H62 H62 H 0 1 N N N 24.738 47.155 33.582 -7.794 -1.598 -1.530 H62 E21 119 E21 H63 H63 H 0 1 N N N 23.406 46.539 35.527 -8.789 -1.603 0.663 H63 E21 120 E21 H64 H64 H 0 1 N N N 25.073 45.071 36.650 -10.092 0.482 0.447 H64 E21 121 E21 H65 H65 H 0 1 N N N 23.483 44.249 36.512 -9.134 0.488 1.947 H65 E21 122 E21 H66 H66 H 0 1 N N N 24.820 43.812 35.394 -8.594 1.438 0.542 H66 E21 123 E21 H67 H67 H 0 1 N N N 22.584 46.025 33.255 -6.371 -1.595 0.715 H67 E21 124 E21 H68 H68 H 0 1 N N N 21.157 45.473 35.277 -7.421 0.432 2.738 H68 E21 125 E21 H69 H69 H 0 1 N N N 21.712 43.771 35.128 -7.633 -1.331 2.870 H69 E21 126 E21 H70 H70 H 0 1 N N N 20.896 43.833 32.707 -4.935 0.078 2.655 H70 E21 127 E21 H71 H71 H 0 1 N N N 19.614 42.734 34.528 -4.699 -0.493 5.056 H71 E21 128 E21 H72 H72 H 0 1 N N N 18.805 44.293 34.903 -6.083 0.594 4.791 H72 E21 129 E21 H73 H73 H 0 1 N N N 18.516 43.488 33.323 -6.355 -1.143 5.064 H73 E21 130 E21 H74 H74 H 0 1 N N N 20.734 46.174 32.572 -4.203 -2.119 3.240 H74 E21 131 # 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 E21 C2A C23 SING N N 1 E21 C2B C25 SING N N 2 E21 O25 C25 SING N N 3 E21 C23 C22 SING N N 4 E21 C23 C24 SING N N 5 E21 C2D C29 SING N N 6 E21 C25 C24 SING N N 7 E21 C25 C26 SING N N 8 E21 C22 C21 SING N N 9 E21 C24 O24 SING N N 10 E21 C29 C30 SING N N 11 E21 C29 C28 SING N N 12 E21 O30 C30 DOUB N N 13 E21 C21 C20 DOUB N E 14 E21 C26 C27 SING N N 15 E21 C26 O26 DOUB N N 16 E21 C27 C28 SING N N 17 E21 C27 C2C SING N N 18 E21 C30 C31 SING N N 19 E21 C28 O28 SING N N 20 E21 C3A C31 SING N N 21 E21 C20 C19 SING N N 22 E21 C31 C32 SING N N 23 E21 O32 C32 SING N N 24 E21 C19 C18 DOUB N E 25 E21 C32 C33 SING N N 26 E21 C18 C17 SING N N 27 E21 C33 C34 SING N N 28 E21 C33 C3B SING N N 29 E21 C1B C12 SING N N 30 E21 C1D C1C SING N N 31 E21 C17 C1C SING N N 32 E21 C17 C16 SING N N 33 E21 C34 C35 DOUB N E 34 E21 C35 C36 SING N N 35 E21 C15 C16 SING N N 36 E21 C15 C13 SING N N 37 E21 C12 C13 SING N N 38 E21 C12 C11 SING N N 39 E21 C36 O36 DOUB N N 40 E21 C36 O37 SING N N 41 E21 C16 O16 SING N N 42 E21 O37 C11 SING N N 43 E21 C13 O14 SING N N 44 E21 C11 C10 SING N N 45 E21 O14 C8 SING N N 46 E21 C10 C8 SING N N 47 E21 C10 C1A SING N N 48 E21 C8 O9 SING N N 49 E21 C8 C7 SING N N 50 E21 O2 C2 SING N N 51 E21 O9 C4 SING N N 52 E21 C7 C6 SING N N 53 E21 C2 C1 SING N N 54 E21 C2 C3 SING N N 55 E21 C4 C3 SING N N 56 E21 C4 C5 SING N N 57 E21 C6 C5 SING N N 58 E21 C5 C51 SING N N 59 E21 C1A H1 SING N N 60 E21 C1A H2 SING N N 61 E21 C1A H3 SING N N 62 E21 C10 H4 SING N N 63 E21 C11 H5 SING N N 64 E21 C12 H6 SING N N 65 E21 C1B H7 SING N N 66 E21 C1B H8 SING N N 67 E21 C1B H9 SING N N 68 E21 C35 H10 SING N N 69 E21 C34 H11 SING N N 70 E21 C33 H12 SING N N 71 E21 C3B H13 SING N N 72 E21 C3B H14 SING N N 73 E21 C3B H15 SING N N 74 E21 C32 H16 SING N N 75 E21 O32 H17 SING N N 76 E21 C31 H18 SING N N 77 E21 C3A H19 SING N N 78 E21 C3A H20 SING N N 79 E21 C3A H21 SING N N 80 E21 C29 H22 SING N N 81 E21 C2D H23 SING N N 82 E21 C2D H24 SING N N 83 E21 C2D H25 SING N N 84 E21 C28 H26 SING N N 85 E21 O28 H27 SING N N 86 E21 C27 H28 SING N N 87 E21 C2C H29 SING N N 88 E21 C2C H30 SING N N 89 E21 C2C H31 SING N N 90 E21 C2B H32 SING N N 91 E21 C2B H33 SING N N 92 E21 C2B H34 SING N N 93 E21 O25 H35 SING N N 94 E21 C24 H36 SING N N 95 E21 O24 H37 SING N N 96 E21 C23 H38 SING N N 97 E21 C2A H39 SING N N 98 E21 C2A H40 SING N N 99 E21 C2A H41 SING N N 100 E21 C22 H42 SING N N 101 E21 C22 H43 SING N N 102 E21 C21 H44 SING N N 103 E21 C20 H45 SING N N 104 E21 C19 H46 SING N N 105 E21 C18 H47 SING N N 106 E21 C17 H48 SING N N 107 E21 C1C H49 SING N N 108 E21 C1C H50 SING N N 109 E21 C1D H51 SING N N 110 E21 C1D H52 SING N N 111 E21 C1D H53 SING N N 112 E21 C16 H54 SING N N 113 E21 O16 H55 SING N N 114 E21 C15 H56 SING N N 115 E21 C15 H57 SING N N 116 E21 C13 H58 SING N N 117 E21 C7 H59 SING N N 118 E21 C7 H60 SING N N 119 E21 C6 H61 SING N N 120 E21 C6 H62 SING N N 121 E21 C5 H63 SING N N 122 E21 C51 H64 SING N N 123 E21 C51 H65 SING N N 124 E21 C51 H66 SING N N 125 E21 C4 H67 SING N N 126 E21 C3 H68 SING N N 127 E21 C3 H69 SING N N 128 E21 C2 H70 SING N N 129 E21 C1 H71 SING N N 130 E21 C1 H72 SING N N 131 E21 C1 H73 SING N N 132 E21 O2 H74 SING N N 133 # 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 E21 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)C(O)C2)C)(C)O)C)C)OC(C(CC3)C)CC(C)O" E21 InChI InChI 1.03 ;InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35-,36-,38+,40+,41+,42-,44+,45+/m0/s1 ; E21 InChIKey InChI 1.03 SCVGLVGTMYJVOI-AAYFJTACSA-N E21 SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)\C=C\C(=O)O[C@@H]2[C@H](C)[C@H](C[C@H]1O)O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@H]2C" E21 SMILES CACTVS 3.385 "CC[CH]1C=CC=CC[CH](C)[CH](O)[C](C)(O)C(=O)[CH](C)[CH](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C=CC(=O)O[CH]2[CH](C)[CH](C[CH]1O)O[C]3(CC[CH](C)[CH](C[CH](C)O)O3)[CH]2C" E21 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H]1/C=C/C=C/C[C@H]([C@@H]([C@@](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O[C@@H]2[C@@H]([C@H](C[C@H]1O)O[C@@]3([C@H]2C)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)C)O)C)C)O)C)(C)O)O)C" E21 SMILES "OpenEye OEToolkits" 1.9.2 "CCC1C=CC=CCC(C(C(C(=O)C(C(C(C(=O)C(C(C(C=CC(=O)OC2C(C(CC1O)OC3(C2C)CCC(C(O3)CC(C)O)C)C)C)O)C)C)O)C)(C)O)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 E21 "SYSTEMATIC NAME" ACDLabs 12.01 ;(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione ; E21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;(1S,3R,4S,5E,5'S,6'S,7E,10R,11S,12R,14S,15R,16R,18S,19R,20S,21E,25R,26S,27R,29R)-4-ethyl-5',10,12,14,16,18,20,26,29-nonamethyl-3,11,12,15,19-pentakis(oxidanyl)-6'-[(2R)-2-oxidanylpropyl]spiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E21 "Create component" 2015-05-29 RCSB E21 "Initial release" 2015-08-26 RCSB #