data_DGX
# 
_chem_comp.id                                    DGX 
_chem_comp.name                                  DIGOXIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H64 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        780.938 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DGX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1IGJ 
_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 
DGX C1   C1   C 0 1 N N N 34.818 35.277 72.317 3.865  4.666  -0.049 C1   DGX 1   
DGX C2   C2   C 0 1 N N N 36.249 35.070 71.819 4.513  4.560  1.331  C2   DGX 2   
DGX C3   C3   C 0 1 N N S 37.293 35.397 72.887 3.915  3.419  2.145  C3   DGX 3   
DGX O3   O3   O 0 1 N N N 37.180 34.553 74.042 4.277  2.180  1.539  O3   DGX 4   
DGX C4   C4   C 0 1 N N N 37.087 36.836 73.341 2.395  3.529  2.228  C4   DGX 5   
DGX C5   C5   C 0 1 N N R 35.674 37.135 73.838 1.724  3.655  0.839  C5   DGX 6   
DGX C6   C6   C 0 1 N N N 35.536 38.591 74.276 0.201  3.772  0.993  C6   DGX 7   
DGX C7   C7   C 0 1 N N N 35.515 39.533 73.075 -0.244 5.119  1.554  C7   DGX 8   
DGX C8   C8   C 0 1 N N R 34.319 39.229 72.177 0.317  6.313  0.756  C8   DGX 9   
DGX C9   C9   C 0 1 N N S 34.288 37.761 71.746 1.862  6.207  0.592  C9   DGX 10  
DGX C10  C10  C 0 1 N N S 34.538 36.681 72.874 2.316  4.823  -0.015 C10  DGX 11  
DGX C11  C11  C 0 1 N N N 32.923 37.547 71.100 2.398  7.426  -0.180 C11  DGX 12  
DGX C12  C12  C 0 1 N N R 32.608 38.506 69.961 1.996  8.746  0.479  C12  DGX 13  
DGX O12  O12  O 0 1 N N N 31.290 38.193 69.489 2.534  9.827  -0.285 O12  DGX 14  
DGX C13  C13  C 0 1 N N S 32.724 40.038 70.303 0.453  8.911  0.620  C13  DGX 15  
DGX C14  C14  C 0 1 N N S 34.095 40.291 71.024 -0.151 7.674  1.347  C14  DGX 16  
DGX O14  O14  O 0 1 N N N 34.146 41.670 71.543 -1.582 7.732  1.244  O14  DGX 17  
DGX C15  C15  C 0 1 N N N 35.058 40.309 69.815 0.221  7.910  2.823  C15  DGX 18  
DGX C16  C16  C 0 1 N N N 34.337 41.051 68.691 0.297  9.432  3.013  C16  DGX 19  
DGX C17  C17  C 0 1 N N S 32.852 40.778 68.909 0.155  10.077 1.620  C17  DGX 20  
DGX C18  C18  C 0 1 N N N 31.547 40.509 71.179 -0.183 9.160  -0.767 C18  DGX 21  
DGX C19  C19  C 0 1 N N N 33.281 36.408 73.723 1.841  4.675  -1.485 C19  DGX 22  
DGX C20  C20  C 0 1 N N N 32.020 42.008 68.689 -1.188 10.737 1.489  C20  DGX 23  
DGX C21  C21  C 0 1 N N N 32.425 43.357 69.152 -1.381 11.948 0.666  C21  DGX 24  
DGX O21  O21  O 0 1 N N N 31.284 44.196 68.850 -2.774 12.243 0.811  O21  DGX 25  
DGX C22  C22  C 0 1 N N N 30.805 42.109 68.124 -2.329 10.354 2.056  C22  DGX 26  
DGX C23  C23  C 0 1 N N N 30.363 43.483 68.194 -3.349 11.313 1.628  C23  DGX 27  
DGX O23  O23  O 0 1 N N N 29.312 44.016 67.823 -4.523 11.279 1.954  O23  DGX 28  
DGX C1X  C1X  C 0 1 N N R 38.340 33.862 74.540 4.419  1.148  2.511  C1X  DGX 29  
DGX C2X  C2X  C 0 1 N N N 38.617 32.644 73.655 4.065  -0.180 1.839  C2X  DGX 30  
DGX C3X  C3X  C 0 1 N N S 39.895 31.911 74.070 4.278  -1.349 2.796  C3X  DGX 31  
DGX O3X  O3X  O 0 1 N N N 39.757 31.230 75.333 3.315  -1.275 3.848  O3X  DGX 32  
DGX C4X  C4X  C 0 1 N N S 41.057 32.907 74.113 5.687  -1.284 3.390  C4X  DGX 33  
DGX O4X  O4X  O 0 1 N N N 42.218 32.239 74.628 5.827  -2.313 4.361  O4X  DGX 34  
DGX C5X  C5X  C 0 1 N N R 40.718 34.133 74.977 5.959  0.100  3.998  C5X  DGX 35  
DGX O5X  O5X  O 0 1 N N N 39.483 34.720 74.534 5.758  1.112  3.004  O5X  DGX 36  
DGX C6X  C6X  C 0 1 N N N 41.792 35.205 74.864 7.394  0.239  4.499  C6X  DGX 37  
DGX C1Y  C1Y  C 0 1 N N R ?      ?      ?      6.259  -3.537 3.768  C1Y  DGX 38  
DGX C2Y  C2Y  C 0 1 N N N ?      ?      ?      5.698  -4.718 4.554  C2Y  DGX 39  
DGX C3Y  C3Y  C 0 1 N N S ?      ?      ?      6.206  -6.032 3.976  C3Y  DGX 40  
DGX O3Y  O3Y  O 0 1 N N N ?      ?      ?      5.761  -7.108 4.795  O3Y  DGX 41  
DGX C4Y  C4Y  C 0 1 N N S ?      ?      ?      7.733  -6.022 3.881  C4Y  DGX 42  
DGX O4Y  O4Y  O 0 1 N N N ?      ?      ?      8.268  -6.012 5.209  O4Y  DGX 43  
DGX C5Y  C5Y  C 0 1 N N R ?      ?      ?      8.245  -4.774 3.148  C5Y  DGX 44  
DGX O5Y  O5Y  O 0 1 N N N ?      ?      ?      7.686  -3.577 3.710  O5Y  DGX 45  
DGX C6Y  C6Y  C 0 1 N N N ?      ?      ?      8.025  -4.829 1.639  C6Y  DGX 46  
DGX C1Z  C1Z  C 0 1 N N R ?      ?      ?      9.523  -6.685 5.272  C1Z  DGX 47  
DGX C2Z  C2Z  C 0 1 N N N ?      ?      ?      9.736  -7.383 6.621  C2Z  DGX 48  
DGX C3Z  C3Z  C 0 1 N N S ?      ?      ?      10.082 -6.387 7.728  C3Z  DGX 49  
DGX O3Z  O3Z  O 0 1 N N N ?      ?      ?      8.932  -5.601 8.042  O3Z  DGX 50  
DGX C4Z  C4Z  C 0 1 N N S ?      ?      ?      11.213 -5.467 7.265  C4Z  DGX 51  
DGX O4Z  O4Z  O 0 1 N N N ?      ?      ?      11.470 -4.479 8.256  O4Z  DGX 52  
DGX C5Z  C5Z  C 0 1 N N R ?      ?      ?      10.882 -4.818 5.916  C5Z  DGX 53  
DGX O5Z  O5Z  O 0 1 N N N ?      ?      ?      10.618 -5.829 4.937  O5Z  DGX 54  
DGX C6Z  C6Z  C 0 1 N N N ?      ?      ?      12.042 -3.974 5.398  C6Z  DGX 55  
DGX H11  1H1  H 0 1 N N N 34.138 35.108 71.469 4.334  5.484  -0.605 H11  DGX 56  
DGX H12A 2H1  H 0 0 N N N 34.665 34.571 73.146 4.119  3.757  -0.612 H12A DGX 57  
DGX H21  1H2  H 0 1 N N N 36.367 34.016 71.527 5.588  4.389  1.195  H21  DGX 58  
DGX H22A 2H2  H 0 0 N N N 36.411 35.751 70.971 4.404  5.506  1.872  H22A DGX 59  
DGX H3   H3   H 0 1 N N N 38.285 35.239 72.439 4.345  3.425  3.152  H3   DGX 60  
DGX H41  1H4  H 0 1 N N N 37.786 37.035 74.166 2.143  4.386  2.862  H41  DGX 61  
DGX H42  2H4  H 0 1 N N N 37.261 37.477 72.464 1.995  2.638  2.728  H42  DGX 62  
DGX H5   H5   H 0 1 N N N 35.531 36.504 74.728 1.917  2.711  0.311  H5   DGX 63  
DGX H61  1H6  H 0 1 N N N 34.596 38.706 74.835 -0.172 2.971  1.644  H61  DGX 64  
DGX H62  2H6  H 0 1 N N N 36.401 38.848 74.905 -0.281 3.613  0.021  H62  DGX 65  
DGX H71  1H7  H 0 1 N N N 35.443 40.571 73.432 -1.340 5.139  1.544  H71  DGX 66  
DGX H72  2H7  H 0 1 N N N 36.440 39.392 72.496 0.054  5.191  2.605  H72  DGX 67  
DGX H8   H8   H 0 1 N N N 33.415 39.359 72.790 -0.136 6.247  -0.243 H8   DGX 68  
DGX H9   H9   H 0 1 N N N 35.139 37.599 71.068 2.294  6.272  1.598  H9   DGX 69  
DGX H111 1H11 H 0 0 N N N 32.898 36.524 70.696 3.492  7.399  -0.227 H111 DGX 70  
DGX H112 2H11 H 0 0 N N N 32.171 37.727 71.882 2.065  7.416  -1.223 H112 DGX 71  
DGX H12  H12  H 0 1 N N N 33.379 38.355 69.191 2.478  8.798  1.462  H12  DGX 72  
DGX HO12 2HO1 H 0 0 N N N 30.697 38.124 70.228 1.784  10.393 -0.523 HO12 DGX 73  
DGX HO14 4HO1 H 0 0 N N N 34.157 41.651 72.493 -1.829 7.055  0.599  HO14 DGX 74  
DGX H151 1H15 H 0 0 N N N 35.993 40.825 70.077 1.193  7.477  3.080  H151 DGX 75  
DGX H152 2H15 H 0 0 N N N 35.323 39.287 69.507 -0.518 7.486  3.512  H152 DGX 76  
DGX H161 1H16 H 0 0 N N N 34.547 42.130 68.737 -0.464 9.775  3.723  H161 DGX 77  
DGX H162 2H16 H 0 0 N N N 34.671 40.711 67.700 1.269  9.693  3.450  H162 DGX 78  
DGX H17  H17  H 0 1 N N N 32.421 40.102 68.156 0.899  10.877 1.517  H17  DGX 79  
DGX H181 1H18 H 0 0 N N N 31.886 40.621 72.220 0.328  9.979  -1.283 H181 DGX 80  
DGX H182 2H18 H 0 0 N N N 31.178 41.476 70.807 -0.112 8.263  -1.390 H182 DGX 81  
DGX H183 3H18 H 0 0 N N N 30.737 39.766 71.135 -1.240 9.425  -0.664 H183 DGX 82  
DGX H191 1H19 H 0 0 N N N 33.562 36.343 74.785 2.337  5.412  -2.125 H191 DGX 83  
DGX H192 2H19 H 0 0 N N N 32.560 37.227 73.584 2.074  3.676  -1.866 H192 DGX 84  
DGX H193 3H19 H 0 0 N N N 32.824 35.459 73.406 0.760  4.828  -1.557 H193 DGX 85  
DGX H211 1H21 H 0 0 N N N 32.647 43.359 70.229 -0.797 12.798 1.033  H211 DGX 86  
DGX H212 2H21 H 0 0 N N N 33.344 43.709 68.661 -1.162 11.772 -0.391 H212 DGX 87  
DGX H22  H22  H 0 1 N N N 30.248 41.293 67.687 -2.503 9.515  2.707  H22  DGX 88  
DGX H1X  H1X  H 0 1 N N N 38.145 33.544 75.575 3.734  1.378  3.335  H1X  DGX 89  
DGX H2X1 1H2X H 0 0 N N N 37.769 31.948 73.740 4.694  -0.319 0.951  H2X1 DGX 90  
DGX H2X2 2H2X H 0 0 N N N 38.747 32.997 72.621 3.025  -0.144 1.493  H2X2 DGX 91  
DGX H3X  H3X  H 0 1 N N N 40.098 31.133 73.320 4.118  -2.306 2.287  H3X  DGX 92  
DGX HOX3 3HOX H 0 0 N N N 39.727 30.292 75.186 3.094  -0.337 3.953  HOX3 DGX 93  
DGX H4X  H4X  H 0 1 N N N 41.252 33.271 73.093 6.411  -1.477 2.589  H4X  DGX 94  
DGX H5X  H5X  H 0 1 N N N 40.644 33.785 76.018 5.297  0.291  4.852  H5X  DGX 95  
DGX H6X1 1H6X H 0 0 N N N 41.943 35.464 73.806 7.596  -0.487 5.292  H6X1 DGX 96  
DGX H6X2 2H6X H 0 0 N N N 41.476 36.101 75.419 8.104  0.065  3.684  H6X2 DGX 97  
DGX H6X3 3H6X H 0 0 N N N 42.734 34.826 75.286 7.566  1.243  4.898  H6X3 DGX 98  
DGX H1Y  H1Y  H 0 1 N N N ?      ?      ?      5.866  -3.543 2.745  H1Y  DGX 99  
DGX H2Y1 1H2Y H 0 0 N N N ?      ?      ?      4.601  -4.694 4.558  H2Y1 DGX 100 
DGX H2Y2 2H2Y H 0 0 N N N ?      ?      ?      5.985  -4.636 5.611  H2Y2 DGX 101 
DGX H3Y  H3Y  H 0 1 N N N ?      ?      ?      5.777  -6.182 2.979  H3Y  DGX 102 
DGX HOY3 3HOY H 0 0 N N N ?      ?      ?      6.279  -7.062 5.613  HOY3 DGX 103 
DGX H4Y  H4Y  H 0 1 N N N ?      ?      ?      8.097  -6.940 3.408  H4Y  DGX 104 
DGX H5Y  H5Y  H 0 1 N N N ?      ?      ?      9.325  -4.693 3.315  H5Y  DGX 105 
DGX H6Y1 1H6Y H 0 0 N N N ?      ?      ?      6.978  -5.046 1.410  H6Y1 DGX 106 
DGX H6Y2 2H6Y H 0 0 N N N ?      ?      ?      8.288  -3.873 1.177  H6Y2 DGX 107 
DGX H6Y3 3H6Y H 0 0 N N N ?      ?      ?      8.645  -5.610 1.188  H6Y3 DGX 108 
DGX H1Z  H1Z  H 0 1 N N N ?      ?      ?      9.485  -7.454 4.494  H1Z  DGX 109 
DGX H2Z1 1H2Z H 0 0 N N N ?      ?      ?      10.569 -8.090 6.524  H2Z1 DGX 110 
DGX H2Z2 2H2Z H 0 0 N N N ?      ?      ?      8.831  -7.938 6.891  H2Z2 DGX 111 
DGX H3Z  H3Z  H 0 1 N N N ?      ?      ?      10.363 -6.910 8.648  H3Z  DGX 112 
DGX HOZ3 3HOZ H 0 0 N N N ?      ?      ?      8.164  -6.180 7.926  HOZ3 DGX 113 
DGX H4Z  H4Z  H 0 1 N N N ?      ?      ?      12.124 -6.071 7.159  H4Z  DGX 114 
DGX HOZ4 4HOZ H 0 0 N N N ?      ?      ?      10.670 -3.933 8.319  HOZ4 DGX 115 
DGX H5Z  H5Z  H 0 1 N N N ?      ?      ?      10.012 -4.156 6.002  H5Z  DGX 116 
DGX H6Z1 1H6Z H 0 0 N N N ?      ?      ?      12.809 -4.610 4.947  H6Z1 DGX 117 
DGX H6Z2 2H6Z H 0 0 N N N ?      ?      ?      11.694 -3.265 4.641  H6Z2 DGX 118 
DGX H6Z3 3H6Z H 0 0 N N N ?      ?      ?      12.501 -3.408 6.214  H6Z3 DGX 119 
# 
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 
DGX C1  C2   SING N N 1   
DGX C1  C10  SING N N 2   
DGX C1  H11  SING N N 3   
DGX C1  H12A SING N N 4   
DGX C2  C3   SING N N 5   
DGX C2  H21  SING N N 6   
DGX C2  H22A SING N N 7   
DGX C3  O3   SING N N 8   
DGX C3  C4   SING N N 9   
DGX C3  H3   SING N N 10  
DGX O3  C1X  SING N N 11  
DGX C4  C5   SING N N 12  
DGX C4  H41  SING N N 13  
DGX C4  H42  SING N N 14  
DGX C5  C6   SING N N 15  
DGX C5  C10  SING N N 16  
DGX C5  H5   SING N N 17  
DGX C6  C7   SING N N 18  
DGX C6  H61  SING N N 19  
DGX C6  H62  SING N N 20  
DGX C7  C8   SING N N 21  
DGX C7  H71  SING N N 22  
DGX C7  H72  SING N N 23  
DGX C8  C9   SING N N 24  
DGX C8  C14  SING N N 25  
DGX C8  H8   SING N N 26  
DGX C9  C10  SING N N 27  
DGX C9  C11  SING N N 28  
DGX C9  H9   SING N N 29  
DGX C10 C19  SING N N 30  
DGX C11 C12  SING N N 31  
DGX C11 H111 SING N N 32  
DGX C11 H112 SING N N 33  
DGX C12 O12  SING N N 34  
DGX C12 C13  SING N N 35  
DGX C12 H12  SING N N 36  
DGX O12 HO12 SING N N 37  
DGX C13 C14  SING N N 38  
DGX C13 C17  SING N N 39  
DGX C13 C18  SING N N 40  
DGX C14 O14  SING N N 41  
DGX C14 C15  SING N N 42  
DGX O14 HO14 SING N N 43  
DGX C15 C16  SING N N 44  
DGX C15 H151 SING N N 45  
DGX C15 H152 SING N N 46  
DGX C16 C17  SING N N 47  
DGX C16 H161 SING N N 48  
DGX C16 H162 SING N N 49  
DGX C17 C20  SING N N 50  
DGX C17 H17  SING N N 51  
DGX C18 H181 SING N N 52  
DGX C18 H182 SING N N 53  
DGX C18 H183 SING N N 54  
DGX C19 H191 SING N N 55  
DGX C19 H192 SING N N 56  
DGX C19 H193 SING N N 57  
DGX C20 C21  SING N N 58  
DGX C20 C22  DOUB N N 59  
DGX C21 O21  SING N N 60  
DGX C21 H211 SING N N 61  
DGX C21 H212 SING N N 62  
DGX O21 C23  SING N N 63  
DGX C22 C23  SING N N 64  
DGX C22 H22  SING N N 65  
DGX C23 O23  DOUB N N 66  
DGX C1X C2X  SING N N 67  
DGX C1X O5X  SING N N 68  
DGX C1X H1X  SING N N 69  
DGX C2X C3X  SING N N 70  
DGX C2X H2X1 SING N N 71  
DGX C2X H2X2 SING N N 72  
DGX C3X O3X  SING N N 73  
DGX C3X C4X  SING N N 74  
DGX C3X H3X  SING N N 75  
DGX O3X HOX3 SING N N 76  
DGX C4X O4X  SING N N 77  
DGX C4X C5X  SING N N 78  
DGX C4X H4X  SING N N 79  
DGX O4X C1Y  SING N N 80  
DGX C5X O5X  SING N N 81  
DGX C5X C6X  SING N N 82  
DGX C5X H5X  SING N N 83  
DGX C6X H6X1 SING N N 84  
DGX C6X H6X2 SING N N 85  
DGX C6X H6X3 SING N N 86  
DGX C1Y C2Y  SING N N 87  
DGX C1Y O5Y  SING N N 88  
DGX C1Y H1Y  SING N N 89  
DGX C2Y C3Y  SING N N 90  
DGX C2Y H2Y1 SING N N 91  
DGX C2Y H2Y2 SING N N 92  
DGX C3Y O3Y  SING N N 93  
DGX C3Y C4Y  SING N N 94  
DGX C3Y H3Y  SING N N 95  
DGX O3Y HOY3 SING N N 96  
DGX C4Y O4Y  SING N N 97  
DGX C4Y C5Y  SING N N 98  
DGX C4Y H4Y  SING N N 99  
DGX O4Y C1Z  SING N N 100 
DGX C5Y O5Y  SING N N 101 
DGX C5Y C6Y  SING N N 102 
DGX C5Y H5Y  SING N N 103 
DGX C6Y H6Y1 SING N N 104 
DGX C6Y H6Y2 SING N N 105 
DGX C6Y H6Y3 SING N N 106 
DGX C1Z C2Z  SING N N 107 
DGX C1Z O5Z  SING N N 108 
DGX C1Z H1Z  SING N N 109 
DGX C2Z C3Z  SING N N 110 
DGX C2Z H2Z1 SING N N 111 
DGX C2Z H2Z2 SING N N 112 
DGX C3Z O3Z  SING N N 113 
DGX C3Z C4Z  SING N N 114 
DGX C3Z H3Z  SING N N 115 
DGX O3Z HOZ3 SING N N 116 
DGX C4Z O4Z  SING N N 117 
DGX C4Z C5Z  SING N N 118 
DGX C4Z H4Z  SING N N 119 
DGX O4Z HOZ4 SING N N 120 
DGX C5Z O5Z  SING N N 121 
DGX C5Z C6Z  SING N N 122 
DGX C5Z H5Z  SING N N 123 
DGX C6Z H6Z1 SING N N 124 
DGX C6Z H6Z2 SING N N 125 
DGX C6Z H6Z3 SING N N 126 
# 
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 
DGX SMILES           ACDLabs              10.04 O=C1OCC(=C1)C2CCC8(O)C2(C)C(O)CC7C8CCC6CC(OC5OC(C(OC4OC(C(OC3OC(C)C(O)C(O)C3)C(O)C4)C)C(O)C5)C)CCC67C 
DGX InChI            InChI                1.02b 
;InChI=1/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19?,20-,21?,23-,24+,25-,26-,27+,28?,29+,30?,31-,33+,34?,35?,36?,37-,38?,39+,40+,41+/m1/s1
;
DGX InChIKey         InChI                1.02b LTMHDMANZUZIPE-AHRXMIHHBN 
DGX SMILES_CANONICAL CACTVS               3.341 CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 
DGX SMILES           CACTVS               3.341 CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)O[CH]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[C]5(C)[CH](CC[CH]6[CH]5C[CH](O)[C]7(C)[CH](CC[C]67O)C8=CC(=O)OC8)C4 
DGX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O 
DGX SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O 
# 
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 
DGX "SYSTEMATIC NAME" ACDLabs              10.04 (3alpha,5beta,8alpha,12beta,14alpha)-3-{[2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide 
DGX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2R,4S,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
;
# 
