data_ERY
# 
_chem_comp.id                                    ERY 
_chem_comp.name                                  "ERYTHROMYCIN A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C37 H67 N O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-18 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        733.927 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ERY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JZY 
_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 
ERY C10  C10  C 0 1 N N R 45.084 127.830 121.943 -1.846 1.042  5.030  C10  ERY 1   
ERY C11  C11  C 0 1 N N R 46.147 127.176 122.869 -0.493 0.942  4.451  C11  ERY 2   
ERY C12  C12  C 0 1 N N S 45.911 127.117 124.385 0.433  0.217  5.365  C12  ERY 3   
ERY C13  C13  C 0 1 N N R 46.677 125.861 124.972 1.903  0.150  4.644  C13  ERY 4   
ERY O2   O2   O 0 1 N N N 45.987 124.731 124.508 1.859  -0.975 3.735  O2   ERY 5   
ERY C2   C2   C 0 1 N N R 45.973 122.645 123.491 1.721  -1.796 1.402  C2   ERY 6   
ERY C3   C3   C 0 1 N N S 46.378 122.874 121.976 0.879  -1.359 0.269  C3   ERY 7   
ERY C4   C4   C 0 1 N N S 45.361 122.479 120.961 -0.479 -2.034 0.275  C4   ERY 8   
ERY C5   C5   C 0 1 N N R 45.655 123.107 119.568 -1.513 -1.073 -0.268 C5   ERY 9   
ERY C6   C6   C 0 1 N N R 44.850 124.302 118.985 -2.615 -0.827 0.757  C6   ERY 10  
ERY C7   C7   C 0 1 N N N 45.200 125.511 119.964 -2.126 -0.537 2.116  C7   ERY 11  
ERY C8   C8   C 0 1 N N R 44.960 127.009 119.456 -3.196 -0.180 3.093  C8   ERY 12  
ERY C9   C9   C 0 1 N N N 45.503 127.979 120.514 -2.861 1.053  3.872  C9   ERY 13  
ERY O11  O11  O 0 1 N N N 46.190 128.928 120.217 -3.477 2.054  3.523  O11  ERY 14  
ERY C1   C1   C 0 1 N N N 46.690 123.575 124.517 1.867  -0.718 2.445  C1   ERY 15  
ERY O1   O1   O 0 1 N N N 47.696 123.375 125.202 2.070  0.406  1.964  O1   ERY 16  
ERY O3   O3   O 0 1 N N N 47.729 122.405 121.767 1.616  -1.714 -0.997 O3   ERY 17  
ERY O7   O7   O 0 1 N N N 45.432 122.062 118.606 -2.026 -1.543 -1.520 O7   ERY 18  
ERY C34  C34  C 0 1 N N N 44.636 129.276 122.273 -2.030 2.394  5.750  C34  ERY 19  
ERY C33  C33  C 0 1 N N N 43.558 127.506 118.834 -3.404 -1.401 4.094  C33  ERY 20  
ERY C35  C35  C 0 1 N N N 44.378 126.808 124.589 0.036  -1.169 5.611  C35  ERY 21  
ERY O12  O12  O 0 1 N N N 47.447 127.760 122.778 -0.030 2.297  4.260  O12  ERY 22  
ERY O13  O13  O 0 1 N N N 46.307 128.312 125.026 0.548  0.872  6.583  O13  ERY 23  
ERY C36  C36  C 0 1 N N N 46.778 125.882 126.510 2.886  -0.176 5.735  C36  ERY 24  
ERY C30  C30  C 0 1 N N N 46.148 121.139 123.791 3.109  -2.340 0.917  C30  ERY 25  
ERY C32  C32  C 0 1 N N N 43.297 124.158 118.973 -3.467 -2.174 0.751  C32  ERY 26  
ERY O10  O10  O 0 1 N N N 45.475 124.682 117.708 -3.538 0.183  0.299  O10  ERY 27  
ERY C22  C22  C 0 1 N N S 46.585 121.243 118.316 -1.868 -0.476 -2.458 C22  ERY 28  
ERY C23  C23  C 0 1 N N R 46.223 119.972 117.581 -2.152 -0.993 -3.870 C23  ERY 29  
ERY C24  C24  C 0 1 N N S 47.468 119.265 116.971 -1.945 0.148  -4.871 C24  ERY 30  
ERY C25  C25  C 0 1 N N N 48.141 120.299 116.079 -2.797 1.345  -4.432 C25  ERY 31  
ERY C26  C26  C 0 1 N N R 48.515 121.485 116.961 -2.465 1.685  -2.977 C26  ERY 32  
ERY O9   O9   O 0 1 N N N 47.324 122.121 117.537 -2.776 0.575  -2.138 O9   ERY 33  
ERY N1   N1   N 0 1 N N N 47.157 117.974 116.352 -2.360 -0.285 -6.212 N1   ERY 34  
ERY C27  C27  C 0 1 N N N 49.227 122.507 116.001 -3.286 2.899  -2.540 C27  ERY 35  
ERY O8   O8   O 0 1 N N N 45.608 119.146 118.565 -1.258 -2.065 -4.176 O8   ERY 36  
ERY C28  C28  C 0 1 N N N 48.338 117.106 116.301 -3.824 -0.402 -6.183 C28  ERY 37  
ERY C14  C14  C 0 1 N N R 48.855 123.095 122.289 2.311  -0.531 -1.419 C14  ERY 38  
ERY C15  C15  C 0 1 N N N 50.125 122.902 121.375 3.297  -0.912 -2.523 C15  ERY 39  
ERY C16  C16  C 0 1 N N R 51.024 124.188 121.498 4.061  0.323  -2.992 C16  ERY 40  
ERY C17  C17  C 0 1 N N S 50.183 125.127 120.627 3.117  1.485  -3.269 C17  ERY 41  
ERY C18  C18  C 0 1 N N S 48.685 124.996 120.905 1.980  1.620  -2.274 C18  ERY 42  
ERY O4   O4   O 0 1 N N N 48.528 124.459 122.222 1.367  0.400  -1.920 O4   ERY 43  
ERY O5   O5   O 0 1 N N N 52.260 123.816 120.901 4.743  -0.009 -4.218 O5   ERY 44  
ERY O6   O6   O 0 1 N N N 50.294 124.885 119.258 2.572  1.339  -4.591 O6   ERY 45  
ERY C20  C20  C 0 1 N N N 53.185 124.872 121.157 5.541  1.123  -4.568 C20  ERY 46  
ERY C29  C29  C 0 1 N N N 46.309 117.908 115.134 -2.042 0.816  -7.130 C29  ERY 47  
ERY C21  C21  C 0 1 N N N 47.972 126.342 120.661 2.411  2.410  -1.038 C21  ERY 48  
ERY C37  C37  C 0 1 N N N 47.556 124.783 127.071 4.297  -0.241 5.147  C37  ERY 49  
ERY C31  C31  C 0 1 N N N 44.854 120.994 120.920 -0.380 -3.239 -0.717 C31  ERY 50  
ERY C19  C19  C 0 1 N N N 51.527 124.514 122.836 5.122  0.712  -1.959 C19  ERY 51  
ERY H10  H10  H 0 1 N N N 44.268 127.090 122.119 -2.014 0.258  5.662  H10  ERY 52  
ERY H11  H11  H 0 1 N N N 46.052 126.149 122.443 -0.510 0.438  3.468  H11  ERY 53  
ERY H13  H13  H 0 1 N N N 47.737 125.859 124.626 2.047  1.031  4.163  H13  ERY 54  
ERY H2   H2   H 0 1 N N N 44.907 122.945 123.624 1.246  -2.631 1.913  H2   ERY 55  
ERY H3   H3   H 0 1 N N N 46.382 123.971 121.781 0.798  -0.281 0.373  H3   ERY 56  
ERY H4   H4   H 0 1 N N N 44.434 122.947 121.366 -0.648 -2.343 1.261  H4   ERY 57  
ERY H5   H5   H 0 1 N N N 46.670 123.533 119.743 -1.029 -0.036 -0.439 H5   ERY 58  
ERY H71  1H7  H 0 1 N N N 44.654 125.365 120.925 -1.486 -1.367 2.513  H71  ERY 59  
ERY H72  2H7  H 0 1 N N N 46.259 125.409 120.297 -1.447 0.316  2.076  H72  ERY 60  
ERY H8   H8   H 0 1 N N N 45.525 127.002 118.495 -4.135 -0.053 2.564  H8   ERY 61  
ERY H341 1H34 H 0 0 N N N 43.873 129.745 121.608 -3.053 2.473  6.118  H341 ERY 62  
ERY H342 2H34 H 0 0 N N N 44.280 129.319 123.328 -1.336 2.456  6.589  H342 ERY 63  
ERY H343 3H34 H 0 0 N N N 45.533 129.935 122.326 -1.830 3.207  5.053  H343 ERY 64  
ERY H331 1H33 H 0 0 N N N 43.390 128.550 118.480 -4.184 -1.153 4.814  H331 ERY 65  
ERY H332 2H33 H 0 0 N N N 43.304 126.821 117.990 -3.698 -2.287 3.531  H332 ERY 66  
ERY H333 3H33 H 0 0 N N N 42.760 127.272 119.577 -2.472 -1.600 4.623  H333 ERY 67  
ERY H351 1H35 H 0 0 N N N 44.206 126.765 125.689 0.754  -1.639 6.284  H351 ERY 68  
ERY H352 2H35 H 0 0 N N N 43.708 127.530 124.066 -0.954 -1.188 6.066  H352 ERY 69  
ERY H353 3H35 H 0 0 N N N 44.037 125.891 124.053 0.013  -1.714 4.667  H353 ERY 70  
ERY HO12 HO12 H 0 0 N N N 48.096 127.360 123.344 -0.655 2.724  3.658  HO12 ERY 71  
ERY HO13 HO13 H 0 0 N N N 46.161 128.275 125.964 1.159  0.352  7.123  HO13 ERY 72  
ERY H361 1H36 H 0 0 N N N 47.176 126.862 126.862 2.631  -1.140 6.176  H361 ERY 73  
ERY H362 2H36 H 0 0 N N N 45.761 125.915 126.967 2.847  0.595  6.503  H362 ERY 74  
ERY H301 1H30 H 0 0 N N N 45.863 120.977 124.856 3.677  -2.701 1.775  H301 ERY 75  
ERY H302 2H30 H 0 0 N N N 45.584 120.485 123.085 2.953  -3.158 0.214  H302 ERY 76  
ERY H303 3H30 H 0 0 N N N 47.169 120.762 123.551 3.662  -1.539 0.426  H303 ERY 77  
ERY H321 1H32 H 0 0 N N N 42.719 125.015 118.554 -4.287 -2.089 1.463  H321 ERY 78  
ERY H322 2H32 H 0 0 N N N 43.011 123.219 118.442 -3.870 -2.345 -0.247 H322 ERY 79  
ERY H323 3H32 H 0 0 N N N 42.934 123.928 120.002 -2.827 -3.011 1.032  H323 ERY 80  
ERY HO10 HO10 H 0 0 N N N 44.983 125.412 117.351 -4.268 0.203  0.934  HO10 ERY 81  
ERY H22  H22  H 0 1 N N N 47.121 120.860 119.215 -0.846 -0.100 -2.409 H22  ERY 82  
ERY H23  H23  H 0 1 N N N 45.553 120.185 116.715 -3.181 -1.348 -3.929 H23  ERY 83  
ERY H24  H24  H 0 1 N N N 48.193 118.944 117.754 -0.894 0.434  -4.889 H24  ERY 84  
ERY H251 1H25 H 0 0 N N N 49.008 119.887 115.511 -3.853 1.090  -4.515 H251 ERY 85  
ERY H252 2H25 H 0 0 N N N 47.518 120.588 115.200 -2.576 2.202  -5.067 H252 ERY 86  
ERY H26  H26  H 0 1 N N N 49.159 121.159 117.810 -1.403 1.917  -2.892 H26  ERY 87  
ERY H271 1H27 H 0 0 N N N 49.500 123.374 116.646 -3.047 3.147  -1.506 H271 ERY 88  
ERY H272 2H27 H 0 0 N N N 50.088 122.073 115.441 -3.049 3.748  -3.181 H272 ERY 89  
ERY H273 3H27 H 0 0 N N N 48.618 122.784 115.108 -4.348 2.668  -2.622 H273 ERY 90  
ERY HO8  HO8  H 0 1 N N N 45.380 118.347 118.103 -1.422 -2.760 -3.523 HO8  ERY 91  
ERY H281 1H28 H 0 0 N N N 48.101 116.123 115.829 -4.171 -0.849 -7.115 H281 ERY 92  
ERY H282 2H28 H 0 0 N N N 49.192 117.608 115.790 -4.122 -1.031 -5.345 H282 ERY 93  
ERY H283 3H28 H 0 0 N N N 48.793 116.975 117.310 -4.266 0.587  -6.069 H283 ERY 94  
ERY H14  H14  H 0 1 N N N 49.082 122.720 123.314 2.847  -0.132 -0.561 H14  ERY 95  
ERY H151 1H15 H 0 0 N N N 50.682 121.964 121.607 4.000  -1.655 -2.139 H151 ERY 96  
ERY H152 2H15 H 0 0 N N N 49.860 122.662 120.318 2.750  -1.346 -3.363 H152 ERY 97  
ERY H17  H17  H 0 1 N N N 50.587 126.131 120.893 3.704  2.419  -3.262 H17  ERY 98  
ERY H18  H18  H 0 1 N N N 48.189 124.288 120.200 1.192  2.235  -2.771 H18  ERY 99  
ERY HO6  HO6  H 0 1 N N N 49.772 125.467 118.718 1.980  2.091  -4.733 HO6  ERY 100 
ERY H201 1H20 H 0 0 N N N 54.154 124.580 120.688 5.990  0.962  -5.548 H201 ERY 101 
ERY H202 2H20 H 0 0 N N N 52.817 125.867 120.816 4.914  2.013  -4.598 H202 ERY 102 
ERY H203 3H20 H 0 0 N N N 53.279 125.117 122.240 6.327  1.257  -3.825 H203 ERY 103 
ERY H291 1H29 H 0 0 N N N 46.072 116.925 114.662 -2.321 0.535  -8.145 H291 ERY 104 
ERY H292 2H29 H 0 0 N N N 45.349 118.433 115.347 -2.597 1.706  -6.834 H292 ERY 105 
ERY H293 3H29 H 0 0 N N N 46.760 118.568 114.357 -0.973 1.024  -7.091 H293 ERY 106 
ERY H211 1H21 H 0 0 N N N 46.879 126.246 120.863 1.573  2.488  -0.346 H211 ERY 107 
ERY H212 2H21 H 0 0 N N N 48.432 127.168 121.250 3.239  1.896  -0.550 H212 ERY 108 
ERY H213 3H21 H 0 0 N N N 48.171 126.737 119.637 2.729  3.409  -1.338 H213 ERY 109 
ERY H371 1H37 H 0 0 N N N 47.629 124.798 128.183 5.009  -0.478 5.938  H371 ERY 110 
ERY H372 2H37 H 0 0 N N N 47.157 123.802 126.718 4.336  -1.013 4.379  H372 ERY 111 
ERY H373 3H37 H 0 0 N N N 48.572 124.749 126.613 4.552  0.722  4.706  H373 ERY 112 
ERY H311 1H31 H 0 0 N N N 44.093 120.698 120.160 0.396  -3.924 -0.380 H311 ERY 113 
ERY H312 2H31 H 0 0 N N N 45.735 120.318 120.824 -1.336 -3.761 -0.751 H312 ERY 114 
ERY H313 3H31 H 0 0 N N N 44.475 120.717 121.931 -0.133 -2.870 -1.712 H313 ERY 115 
ERY H191 1H19 H 0 0 N N N 52.163 125.425 122.923 5.902  -0.047 -1.935 H191 ERY 116 
ERY H192 2H19 H 0 0 N N N 50.673 124.585 123.549 5.559  1.673  -2.232 H192 ERY 117 
ERY H193 3H19 H 0 0 N N N 52.071 123.635 123.255 4.659  0.790  -0.975 H193 ERY 118 
# 
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 
ERY C10 C11  SING N N 1   
ERY C10 C9   SING N N 2   
ERY C10 C34  SING N N 3   
ERY C10 H10  SING N N 4   
ERY C11 C12  SING N N 5   
ERY C11 O12  SING N N 6   
ERY C11 H11  SING N N 7   
ERY C12 C13  SING N N 8   
ERY C12 C35  SING N N 9   
ERY C12 O13  SING N N 10  
ERY C13 O2   SING N N 11  
ERY C13 C36  SING N N 12  
ERY C13 H13  SING N N 13  
ERY O2  C1   SING N N 14  
ERY C2  C3   SING N N 15  
ERY C2  C1   SING N N 16  
ERY C2  C30  SING N N 17  
ERY C2  H2   SING N N 18  
ERY C3  C4   SING N N 19  
ERY C3  O3   SING N N 20  
ERY C3  H3   SING N N 21  
ERY C4  C5   SING N N 22  
ERY C4  C31  SING N N 23  
ERY C4  H4   SING N N 24  
ERY C5  C6   SING N N 25  
ERY C5  O7   SING N N 26  
ERY C5  H5   SING N N 27  
ERY C6  C7   SING N N 28  
ERY C6  C32  SING N N 29  
ERY C6  O10  SING N N 30  
ERY C7  C8   SING N N 31  
ERY C7  H71  SING N N 32  
ERY C7  H72  SING N N 33  
ERY C8  C9   SING N N 34  
ERY C8  C33  SING N N 35  
ERY C8  H8   SING N N 36  
ERY C9  O11  DOUB N N 37  
ERY C1  O1   DOUB N N 38  
ERY O3  C14  SING N N 39  
ERY O7  C22  SING N N 40  
ERY C34 H341 SING N N 41  
ERY C34 H342 SING N N 42  
ERY C34 H343 SING N N 43  
ERY C33 H331 SING N N 44  
ERY C33 H332 SING N N 45  
ERY C33 H333 SING N N 46  
ERY C35 H351 SING N N 47  
ERY C35 H352 SING N N 48  
ERY C35 H353 SING N N 49  
ERY O12 HO12 SING N N 50  
ERY O13 HO13 SING N N 51  
ERY C36 C37  SING N N 52  
ERY C36 H361 SING N N 53  
ERY C36 H362 SING N N 54  
ERY C30 H301 SING N N 55  
ERY C30 H302 SING N N 56  
ERY C30 H303 SING N N 57  
ERY C32 H321 SING N N 58  
ERY C32 H322 SING N N 59  
ERY C32 H323 SING N N 60  
ERY O10 HO10 SING N N 61  
ERY C22 C23  SING N N 62  
ERY C22 O9   SING N N 63  
ERY C22 H22  SING N N 64  
ERY C23 C24  SING N N 65  
ERY C23 O8   SING N N 66  
ERY C23 H23  SING N N 67  
ERY C24 C25  SING N N 68  
ERY C24 N1   SING N N 69  
ERY C24 H24  SING N N 70  
ERY C25 C26  SING N N 71  
ERY C25 H251 SING N N 72  
ERY C25 H252 SING N N 73  
ERY C26 O9   SING N N 74  
ERY C26 C27  SING N N 75  
ERY C26 H26  SING N N 76  
ERY N1  C28  SING N N 77  
ERY N1  C29  SING N N 78  
ERY C27 H271 SING N N 79  
ERY C27 H272 SING N N 80  
ERY C27 H273 SING N N 81  
ERY O8  HO8  SING N N 82  
ERY C28 H281 SING N N 83  
ERY C28 H282 SING N N 84  
ERY C28 H283 SING N N 85  
ERY C14 C15  SING N N 86  
ERY C14 O4   SING N N 87  
ERY C14 H14  SING N N 88  
ERY C15 C16  SING N N 89  
ERY C15 H151 SING N N 90  
ERY C15 H152 SING N N 91  
ERY C16 C17  SING N N 92  
ERY C16 O5   SING N N 93  
ERY C16 C19  SING N N 94  
ERY C17 C18  SING N N 95  
ERY C17 O6   SING N N 96  
ERY C17 H17  SING N N 97  
ERY C18 O4   SING N N 98  
ERY C18 C21  SING N N 99  
ERY C18 H18  SING N N 100 
ERY O5  C20  SING N N 101 
ERY O6  HO6  SING N N 102 
ERY C20 H201 SING N N 103 
ERY C20 H202 SING N N 104 
ERY C20 H203 SING N N 105 
ERY C29 H291 SING N N 106 
ERY C29 H292 SING N N 107 
ERY C29 H293 SING N N 108 
ERY C21 H211 SING N N 109 
ERY C21 H212 SING N N 110 
ERY C21 H213 SING N N 111 
ERY C37 H371 SING N N 112 
ERY C37 H372 SING N N 113 
ERY C37 H373 SING N N 114 
ERY C31 H311 SING N N 115 
ERY C31 H312 SING N N 116 
ERY C31 H313 SING N N 117 
ERY C19 H191 SING N N 118 
ERY C19 H192 SING N N 119 
ERY C19 H193 SING N N 120 
# 
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 
ERY SMILES           ACDLabs              10.04 "O=C3OC(CC)C(O)(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" 
ERY 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(=O)[C@H](C)[C@@H](O)[C@]1(C)O" 
ERY 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)C(=O)[CH](C)[CH](O)[C]1(C)O" 
ERY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H]1[C@@]([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)O" 
ERY SMILES           "OpenEye OEToolkits" 1.5.0 "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)O" 
ERY InChI            InChI                1.03  
;InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(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/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
;
ERY InChIKey         InChI                1.03  ULGZDMOVFRHVEP-RWJQBGPGSA-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 
ERY "SYSTEMATIC NAME" ACDLabs              10.04 
;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)
;
ERY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-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 
ERY "Create component"  2001-09-18 RCSB 
ERY "Modify descriptor" 2011-06-04 RCSB 
# 
