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 
# 
