data_GR4
# 
_chem_comp.id                                    GR4 
_chem_comp.name                                  
"R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H56 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                        736.843 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GR4 
_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        1AWF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
GR4 C1   C1   C 0 1 N N N 3.057  17.189 48.110 2.082  2.236  -0.115 C1   GR4 1   
GR4 C2   C2   C 0 1 N N N 2.246  16.063 47.505 2.561  2.675  -1.494 C2   GR4 2   
GR4 C3   C3   C 0 1 N N R 2.504  14.760 48.224 2.075  1.689  -2.550 C3   GR4 3   
GR4 C4   C4   C 0 1 N N S 2.165  14.941 49.741 0.547  1.621  -2.563 C4   GR4 4   
GR4 C5   C5   C 0 1 N N R 2.773  16.243 50.389 -0.013 1.337  -1.185 C5   GR4 5   
GR4 C6   C6   C 0 1 N N N 2.386  16.528 51.854 -1.539 1.403  -1.170 C6   GR4 6   
GR4 C7   C7   C 0 1 N N N 2.802  17.894 52.325 -2.063 1.163  0.218  C7   GR4 7   
GR4 C8   C8   C 0 1 N N N 3.468  18.764 51.547 -1.333 1.244  1.289  C8   GR4 8   
GR4 C9   C9   C 0 1 N N S 3.766  18.455 50.105 0.149  1.504  1.254  C9   GR4 9   
GR4 C10  C10  C 0 1 N N R 2.689  17.515 49.561 0.556  2.187  -0.055 C10  GR4 10  
GR4 C11  C11  C 0 1 N N N 4.045  19.694 49.251 0.594  2.251  2.497  C11  GR4 11  
GR4 C12  C12  C 0 1 N N S 5.157  20.581 49.802 0.266  1.479  3.786  C12  GR4 12  
GR4 C13  C13  C 0 1 N N S 5.338  20.428 51.336 -0.868 0.514  3.598  C13  GR4 13  
GR4 C14  C14  C 0 1 N N S 3.942  20.129 52.000 -1.949 1.083  2.648  C14  GR4 14  
GR4 C15  C15  C 0 1 N N N 4.234  20.320 53.492 -3.044 0.009  2.751  C15  GR4 15  
GR4 C16  C16  C 0 1 N N S 5.335  21.396 53.545 -3.030 -0.373 4.255  C16  GR4 16  
GR4 C17  C17  C 0 1 N N S 5.754  21.731 52.095 -1.708 0.184  4.843  C17  GR4 17  
GR4 C18  C18  C 0 1 N N N 6.357  19.311 51.718 -0.332 -0.825 3.079  C18  GR4 18  
GR4 C19  C19  C 0 1 N N N 1.300  18.195 49.637 -0.010 3.603  -0.063 C19  GR4 19  
GR4 C22  C22  C 0 1 N N N 7.453  22.951 50.474 0.166  -0.270 6.430  C22  GR4 20  
GR4 C23  C23  C 0 1 N N N 8.841  22.868 49.949 0.968  -1.358 7.096  C23  GR4 21  
GR4 C24  C24  C 0 1 N N N 9.208  23.489 48.693 2.149  -1.015 7.889  C24  GR4 22  
GR4 C25  C25  C 0 1 N N N 10.128 22.966 47.864 3.033  -1.961 8.213  C25  GR4 23  
GR4 C26  C26  C 0 1 N N N 10.407 23.614 46.558 4.103  -1.673 9.234  C26  GR4 24  
GR4 C27  C27  C 0 1 N N N 10.875 21.685 48.098 2.961  -3.316 7.558  C27  GR4 25  
GR4 C28  C28  C 0 1 N N N 2.772  21.129 51.688 -2.504 2.429  3.145  C28  GR4 26  
GR4 C29  C29  C 0 1 N N N 2.613  13.676 50.508 0.166  0.469  -3.484 C29  GR4 27  
GR4 C30  C30  C 0 1 N N N 0.622  14.933 49.914 -0.011 2.901  -3.182 C30  GR4 28  
GR4 O31  O31  O 0 1 N N N 1.849  13.000 51.127 -0.471 -0.461 -3.053 O31  GR4 29  
GR4 O32  O32  O 0 1 N N N 4.820  22.516 54.205 -4.152 0.203  4.925  O32  GR4 30  
GR4 O33  O33  O 0 1 N N N 8.127  23.442 53.804 -2.234 -2.669 6.613  O33  GR4 31  
GR4 O34  O34  O 0 1 N N N 3.915  13.388 50.433 0.539  0.489  -4.773 O34  GR4 32  
GR4 O35  O35  O 0 1 N N N 9.701  22.258 50.527 0.635  -2.518 6.975  O35  GR4 33  
GR4 O36  O36  O 0 1 N N N 3.884  14.384 47.957 2.615  0.368  -2.278 O36  GR4 34  
GR4 C37  C37  C 0 1 N N N 4.291  13.913 46.764 3.793  0.001  -2.807 C37  GR4 35  
GR4 C38  C38  C 0 1 N N N 5.800  13.896 46.640 4.352  -1.368 -2.525 C38  GR4 36  
GR4 O39  O39  O 0 1 N N N 3.600  13.525 45.874 4.405  0.770  -3.510 O39  GR4 37  
GR4 O1   O1   O 0 1 N N N 1.667  21.151 52.156 -3.600 2.827  2.320  O1   GR4 38  
GR4 O2   O2   O 0 1 N N N 6.357  20.309 49.105 1.437  0.763  4.203  O2   GR4 39  
GR4 O3   O3   O 0 1 N N N 5.273  11.490 50.491 -1.245 -0.724 -5.701 O3   GR4 40  
GR4 C32  C32  C 0 1 N N R 4.381  12.246 49.701 0.175  -0.608 -5.651 C32  GR4 41  
GR4 C33  C33  C 0 1 N N S 3.325  11.275 49.113 0.723  -0.340 -7.054 C33  GR4 42  
GR4 C34  C34  C 0 1 N N R 4.087  10.350 48.141 0.364  -1.521 -7.964 C34  GR4 43  
GR4 C35  C35  C 0 1 N N R 5.262  9.668  48.852 -1.148 -1.755 -7.888 C35  GR4 44  
GR4 C36  C36  C 0 1 N N S 6.101  10.601 49.741 -1.555 -1.915 -6.422 C36  GR4 45  
GR4 O4   O4   O 0 1 N N N 6.134  9.137  47.825 -1.487 -2.941 -8.611 O4   GR4 46  
GR4 O5   O5   O 0 1 N N N 3.261  9.324  47.538 0.736  -1.223 -9.311 O5   GR4 47  
GR4 O6   O6   O 0 1 N N N 2.251  11.859 48.352 2.143  -0.197 -6.994 O6   GR4 48  
GR4 C31  C31  C 0 1 N N N 6.997  9.698  50.635 -3.059 -2.182 -6.339 C31  GR4 49  
GR4 O7   O7   O 0 1 N N N 6.350  9.254  51.840 -3.441 -2.339 -4.971 O7   GR4 50  
GR4 C20  C20  C 0 1 N N R 7.212  22.325 51.890 -1.005 -0.893 5.670  C20  GR4 51  
GR4 C21  C21  C 0 1 N N N 7.383  23.478 52.875 -1.981 -1.489 6.652  C21  GR4 52  
GR4 H11  1H1  H 0 1 N N N 4.147  16.976 48.021 2.449  2.945  0.631  H11  GR4 53  
GR4 H12A 2H1  H 0 0 N N N 2.990  18.103 47.475 2.487  1.249  0.114  H12A GR4 54  
GR4 H21A 1H2  H 0 0 N N N 1.158  16.308 47.477 2.212  3.680  -1.718 H21A GR4 55  
GR4 H22  2H2  H 0 1 N N N 2.426  15.969 46.408 3.659  2.687  -1.499 H22  GR4 56  
GR4 H3   H3   H 0 1 N N N 1.855  13.927 47.865 2.422  2.014  -3.536 H3   GR4 57  
GR4 H5   H5   H 0 1 N N N 3.845  15.939 50.397 0.254  0.280  -0.941 H5   GR4 58  
GR4 H61  1H6  H 0 1 N N N 1.293  16.370 52.012 -1.949 0.627  -1.823 H61  GR4 59  
GR4 H62  2H6  H 0 1 N N N 2.786  15.737 52.530 -1.901 2.369  -1.513 H62  GR4 60  
GR4 H7   H7   H 0 1 N N N 2.600  18.294 53.332 -3.105 0.906  0.330  H7   GR4 61  
GR4 H9   H9   H 0 1 N N N 4.739  17.913 50.044 0.664  0.538  1.233  H9   GR4 62  
GR4 H111 1H11 H 0 0 N N N 4.259  19.404 48.195 1.677  2.412  2.458  H111 GR4 63  
GR4 H112 2H11 H 0 0 N N N 3.111  20.283 49.096 0.114  3.230  2.551  H112 GR4 64  
GR4 H12  H12  H 0 1 N N N 4.868  21.645 49.638 0.009  2.197  4.573  H12  GR4 65  
GR4 H151 1H15 H 0 0 N N N 3.333  20.564 54.101 -2.824 -0.845 2.118  H151 GR4 66  
GR4 H152 2H15 H 0 0 N N N 4.496  19.377 54.025 -4.013 0.437  2.476  H152 GR4 67  
GR4 H16  H16  H 0 1 N N N 6.235  21.042 54.099 -3.054 -1.459 4.362  H16  GR4 68  
GR4 H17  H17  H 0 1 N N N 5.248  22.627 51.665 -1.883 1.072  5.435  H17  GR4 69  
GR4 H181 1H18 H 0 0 N N N 6.487  19.201 52.819 0.587  -1.077 3.606  H181 GR4 70  
GR4 H182 2H18 H 0 0 N N N 6.076  18.338 51.250 -1.074 -1.604 3.250  H182 GR4 71  
GR4 H183 3H18 H 0 0 N N N 7.338  19.477 51.215 -0.128 -0.746 2.011  H183 GR4 72  
GR4 H191 1H19 H 0 0 N N N 1.032  18.432 50.693 -1.084 3.565  0.117  H191 GR4 73  
GR4 H192 2H19 H 0 0 N N N 1.246  19.098 48.985 0.469  4.191  0.719  H192 GR4 74  
GR4 H193 3H19 H 0 0 N N N 0.512  17.581 49.139 0.179  4.065  -1.032 H193 GR4 75  
GR4 H221 1H22 H 0 0 N N N 7.109  24.011 50.466 -0.214 0.415  7.187  H221 GR4 76  
GR4 H222 2H22 H 0 0 N N N 6.743  22.504 49.738 0.802  0.275  5.733  H222 GR4 77  
GR4 H24  H24  H 0 1 N N N 8.753  24.430 48.341 2.305  0.003  8.212  H24  GR4 78  
GR4 H261 1H26 H 0 0 N N N 11.170 23.180 45.870 4.726  -2.558 9.367  H261 GR4 79  
GR4 H262 2H26 H 0 0 N N N 9.446  23.711 46.000 4.720  -0.843 8.891  H262 GR4 80  
GR4 H263 3H26 H 0 0 N N N 10.667 24.682 46.743 3.638  -1.411 10.185 H263 GR4 81  
GR4 H271 1H27 H 0 0 N N N 11.638 21.251 47.410 2.209  -3.298 6.768  H271 GR4 82  
GR4 H272 2H27 H 0 0 N N N 11.360 21.776 49.097 3.932  -3.564 7.130  H272 GR4 83  
GR4 H273 3H27 H 0 0 N N N 10.107 20.893 48.264 2.689  -4.065 8.301  H273 GR4 84  
GR4 H281 1H28 H 0 0 N N N 3.192  22.146 51.862 -2.844 2.324  4.176  H281 GR4 85  
GR4 H282 2H28 H 0 0 N N N 2.629  21.088 50.582 -1.720 3.185  3.097  H282 GR4 86  
GR4 H301 1H30 H 0 0 N N N 0.380  15.062 50.994 0.252  2.940  -4.239 H301 GR4 87  
GR4 H302 2H30 H 0 0 N N N 0.117  15.692 49.271 -1.096 2.910  -3.079 H302 GR4 88  
GR4 H303 3H30 H 0 0 N N N 0.149  14.022 49.477 0.409  3.766  -2.671 H303 GR4 89  
GR4 HO3  HO3  H 0 1 N N N 5.499  23.179 54.237 -4.944 -0.177 4.521  HO3  GR4 90  
GR4 H381 1H38 H 0 0 N N N 6.137  13.505 45.651 5.308  -1.483 -3.036 H381 GR4 91  
GR4 H382 2H38 H 0 0 N N N 6.232  14.902 46.845 4.498  -1.487 -1.451 H382 GR4 92  
GR4 H383 3H38 H 0 0 N N N 6.267  13.328 47.478 3.656  -2.126 -2.883 H383 GR4 93  
GR4 HO1  HO1  H 0 1 N N N 0.959  21.755 51.967 -3.918 3.673  2.665  HO1  GR4 94  
GR4 HO2  HO2  H 0 1 N N N 7.049  20.861 49.448 2.127  1.422  4.357  HO2  GR4 95  
GR4 H32  H32  H 0 1 N N N 4.862  12.716 48.812 0.601  -1.535 -5.267 H32  GR4 96  
GR4 H33  H33  H 0 1 N N N 2.841  10.787 49.991 0.280  0.572  -7.452 H33  GR4 97  
GR4 H34  H34  H 0 1 N N N 4.446  11.018 47.323 0.890  -2.415 -7.629 H34  GR4 98  
GR4 H35  H35  H 0 1 N N N 4.829  8.892  49.526 -1.671 -0.902 -8.321 H35  GR4 99  
GR4 H36  H36  H 0 1 N N N 6.748  11.267 49.125 -1.013 -2.755 -5.985 H36  GR4 100 
GR4 HO4  HO4  H 0 1 N N N 6.862  8.714  48.265 -1.214 -2.797 -9.527 HO4  GR4 101 
GR4 HO5  HO5  H 0 1 N N N 3.730  8.754  46.939 1.693  -1.083 -9.312 HO5  GR4 102 
GR4 HO6  HO6  H 0 1 N N N 1.603  11.264 47.991 2.324  0.554  -6.414 HO6  GR4 103 
GR4 H311 1H31 H 0 0 N N N 7.384  8.829  50.053 -3.602 -1.343 -6.773 H311 GR4 104 
GR4 H312 2H31 H 0 0 N N N 7.959  10.209 50.870 -3.297 -3.093 -6.889 H312 GR4 105 
GR4 HO7  HO7  H 0 1 N N N 6.897  8.702  52.386 -4.393 -2.506 -4.963 HO7  GR4 106 
GR4 H20  H20  H 0 1 N N N 7.921  21.476 52.030 -0.634 -1.675 5.008  H20  GR4 107 
GR4 H21  H21  H 0 1 N N N 6.904  24.470 52.921 -2.455 -0.859 7.392  H21  GR4 108 
# 
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 
GR4 C1  C2   SING N N 1   
GR4 C1  C10  SING N N 2   
GR4 C1  H11  SING N N 3   
GR4 C1  H12A SING N N 4   
GR4 C2  C3   SING N N 5   
GR4 C2  H21A SING N N 6   
GR4 C2  H22  SING N N 7   
GR4 C3  C4   SING N N 8   
GR4 C3  O36  SING N N 9   
GR4 C3  H3   SING N N 10  
GR4 C4  C5   SING N N 11  
GR4 C4  C29  SING N N 12  
GR4 C4  C30  SING N N 13  
GR4 C5  C6   SING N N 14  
GR4 C5  C10  SING N N 15  
GR4 C5  H5   SING N N 16  
GR4 C6  C7   SING N N 17  
GR4 C6  H61  SING N N 18  
GR4 C6  H62  SING N N 19  
GR4 C7  C8   DOUB N N 20  
GR4 C7  H7   SING N N 21  
GR4 C8  C9   SING N N 22  
GR4 C8  C14  SING N N 23  
GR4 C9  C10  SING N N 24  
GR4 C9  C11  SING N N 25  
GR4 C9  H9   SING N N 26  
GR4 C10 C19  SING N N 27  
GR4 C11 C12  SING N N 28  
GR4 C11 H111 SING N N 29  
GR4 C11 H112 SING N N 30  
GR4 C12 C13  SING N N 31  
GR4 C12 O2   SING N N 32  
GR4 C12 H12  SING N N 33  
GR4 C13 C14  SING N N 34  
GR4 C13 C17  SING N N 35  
GR4 C13 C18  SING N N 36  
GR4 C14 C15  SING N N 37  
GR4 C14 C28  SING N N 38  
GR4 C15 C16  SING N N 39  
GR4 C15 H151 SING N N 40  
GR4 C15 H152 SING N N 41  
GR4 C16 C17  SING N N 42  
GR4 C16 O32  SING N N 43  
GR4 C16 H16  SING N N 44  
GR4 C17 C20  SING N N 45  
GR4 C17 H17  SING N N 46  
GR4 C18 H181 SING N N 47  
GR4 C18 H182 SING N N 48  
GR4 C18 H183 SING N N 49  
GR4 C19 H191 SING N N 50  
GR4 C19 H192 SING N N 51  
GR4 C19 H193 SING N N 52  
GR4 C22 C23  SING N N 53  
GR4 C22 C20  SING N N 54  
GR4 C22 H221 SING N N 55  
GR4 C22 H222 SING N N 56  
GR4 C23 C24  SING N N 57  
GR4 C23 O35  DOUB N N 58  
GR4 C24 C25  DOUB N N 59  
GR4 C24 H24  SING N N 60  
GR4 C25 C26  SING N N 61  
GR4 C25 C27  SING N N 62  
GR4 C26 H261 SING N N 63  
GR4 C26 H262 SING N N 64  
GR4 C26 H263 SING N N 65  
GR4 C27 H271 SING N N 66  
GR4 C27 H272 SING N N 67  
GR4 C27 H273 SING N N 68  
GR4 C28 O1   SING N N 69  
GR4 C28 H281 SING N N 70  
GR4 C28 H282 SING N N 71  
GR4 C29 O31  DOUB N N 72  
GR4 C29 O34  SING N N 73  
GR4 C30 H301 SING N N 74  
GR4 C30 H302 SING N N 75  
GR4 C30 H303 SING N N 76  
GR4 O32 HO3  SING N N 77  
GR4 O33 C21  DOUB N N 78  
GR4 O34 C32  SING N N 79  
GR4 O36 C37  SING N N 80  
GR4 C37 C38  SING N N 81  
GR4 C37 O39  DOUB N N 82  
GR4 C38 H381 SING N N 83  
GR4 C38 H382 SING N N 84  
GR4 C38 H383 SING N N 85  
GR4 O1  HO1  SING N N 86  
GR4 O2  HO2  SING N N 87  
GR4 O3  C32  SING N N 88  
GR4 O3  C36  SING N N 89  
GR4 C32 C33  SING N N 90  
GR4 C32 H32  SING N N 91  
GR4 C33 C34  SING N N 92  
GR4 C33 O6   SING N N 93  
GR4 C33 H33  SING N N 94  
GR4 C34 C35  SING N N 95  
GR4 C34 O5   SING N N 96  
GR4 C34 H34  SING N N 97  
GR4 C35 C36  SING N N 98  
GR4 C35 O4   SING N N 99  
GR4 C35 H35  SING N N 100 
GR4 C36 C31  SING N N 101 
GR4 C36 H36  SING N N 102 
GR4 O4  HO4  SING N N 103 
GR4 O5  HO5  SING N N 104 
GR4 O6  HO6  SING N N 105 
GR4 C31 O7   SING N N 106 
GR4 C31 H311 SING N N 107 
GR4 C31 H312 SING N N 108 
GR4 O7  HO7  SING N N 109 
GR4 C20 C21  SING N N 110 
GR4 C20 H20  SING N N 111 
GR4 C21 H21  SING N N 112 
# 
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 
GR4 SMILES           ACDLabs              10.04 O=C(OC1OC(C(O)C(O)C1O)CO)C5(C)C4CC=C2C(CC(O)C3(C)C(C(C=O)CC(=O)\C=C(/C)C)C(O)CC23CO)C4(C)CCC5OC(=O)C 
GR4 InChI            InChI                1.02b 
;InChI=1/C38H56O14/c1-18(2)11-21(43)12-20(15-39)29-24(44)14-38(17-41)22-7-8-26-35(4,23(22)13-27(45)37(29,38)6)10-9-28(50-19(3)42)36(26,5)34(49)52-33-32(48)31(47)30(46)25(16-40)51-33/h7,11,15,20,23-33,40-41,44-48H,8-10,12-14,16-17H2,1-6H3/t20-,23-,24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,35+,36-,37-,38-/m0/s1
;
GR4 InChIKey         InChI                1.02b ICEIDITWEARXBX-KIWBXHNRBP 
GR4 SMILES_CANONICAL CACTVS               3.341 CC(C)=CC(=O)C[C@@H](C=O)[C@@H]1[C@@H](O)C[C@]2(CO)C3=CC[C@@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]3C[C@H](O)[C@@]12C 
GR4 SMILES           CACTVS               3.341 CC(C)=CC(=O)C[CH](C=O)[CH]1[CH](O)C[C]2(CO)C3=CC[CH]4[C](C)(CC[CH](OC(C)=O)[C]4(C)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]3C[CH](O)[C]12C 
GR4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=CC(=O)C[C@@H](C=O)[C@@H]1[C@H](C[C@]2([C@]1([C@H](C[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@@]4(C)C(=O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C 
GR4 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=CC(=O)CC(C=O)C1C(CC2(C1(C(CC3C2=CCC4C3(CCC(C4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)C)O)C)CO)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 
GR4 "SYSTEMATIC NAME" ACDLabs              10.04 1-O-[(3alpha,5beta,12alpha,14beta,16alpha,17alpha)-3-(acetyloxy)-12,16,30-trihydroxy-21,23,28-trioxolanosta-7,24-dien-28-yl]-beta-L-glucopyranose 
GR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4S,5R,9R,10R,12S,13S,14S,16S,17S)-3-acetyloxy-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methyl-1,4-dioxo-hept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
;
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