data_MI4
# 
_chem_comp.id                                    MI4 
_chem_comp.name                                  (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H54 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-13 
_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                        534.812 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MI4 
_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        2ZMJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
MI4 C16  C16  C 0 1 N N N 15.910 6.684  25.746 -1.723 4.585  0.342  C16  MI4 1  
MI4 C21  C21  C 0 1 N N N 14.585 4.571  27.372 0.720  5.980  -0.620 C21  MI4 2  
MI4 C34  C34  C 0 1 N N N 8.198  3.208  28.967 4.982  -1.700 -1.459 C34  MI4 3  
MI4 C15  C15  C 0 1 N N N 16.230 7.903  24.892 -2.646 3.335  0.380  C15  MI4 4  
MI4 C13  C13  C 0 1 N N R 14.176 8.369  26.137 -0.419 2.566  0.748  C13  MI4 5  
MI4 C28  C28  C 0 1 N N N 14.045 12.142 17.320 -8.164 -2.790 -1.194 C28  MI4 6  
MI4 C37  C37  C 0 1 N N N 9.632  4.002  26.997 4.088  -1.384 0.852  C37  MI4 7  
MI4 C14  C14  C 0 1 N N S 15.478 9.007  25.600 -1.868 2.367  1.275  C14  MI4 8  
MI4 C33  C33  C 0 1 N N N 7.911  1.867  28.209 4.900  -3.217 -1.284 C33  MI4 9  
MI4 C35  C35  C 0 1 N N N 9.343  2.672  26.242 4.006  -2.902 1.028  C35  MI4 10 
MI4 C30  C30  C 0 1 N N N 7.153  4.542  27.068 6.552  -1.561 0.479  C30  MI4 11 
MI4 C8   C8   C 0 1 N N N 15.117 10.273 24.822 -2.161 0.907  1.102  C8   MI4 12 
MI4 C12  C12  C 0 1 N N N 13.571 9.408  27.153 0.512  1.827  1.681  C12  MI4 13 
MI4 C18  C18  C 0 1 N N N 13.135 8.028  25.022 -0.307 1.968  -0.656 C18  MI4 14 
MI4 C31  C31  C 0 1 N N N 6.843  3.212  26.301 6.470  -3.079 0.655  C31  MI4 15 
MI4 C11  C11  C 0 1 N N N 13.415 10.846 26.548 0.245  0.323  1.507  C11  MI4 16 
MI4 C7   C7   C 0 1 N N N 15.188 10.390 23.459 -3.181 0.466  0.373  C7   MI4 17 
MI4 C32  C32  C 0 1 N N N 6.632  2.050  27.338 6.218  -3.736 -0.704 C32  MI4 18 
MI4 C23  C23  C 0 1 N N N 11.739 6.476  28.269 2.607  3.076  -1.010 C23  MI4 19 
MI4 C22  C22  C 0 1 N N N 13.045 6.183  28.343 2.039  3.924  -0.189 C22  MI4 20 
MI4 C24  C24  C 0 1 N N N 10.872 6.773  29.453 3.984  2.544  -0.710 C24  MI4 21 
MI4 C25  C25  C 0 1 N N R 9.878  5.651  29.691 3.950  1.014  -0.703 C25  MI4 22 
MI4 C20  C20  C 0 1 N N S 13.849 5.893  27.108 0.662  4.457  -0.489 C20  MI4 23 
MI4 C26  C26  C 0 1 N N N 8.754  5.718  28.648 5.317  0.475  -0.276 C26  MI4 24 
MI4 C17  C17  C 0 1 N N R 14.808 7.079  26.759 -0.290 4.078  0.648  C17  MI4 25 
MI4 C29  C29  C 0 1 N N N 8.436  4.383  27.944 5.235  -1.042 -0.101 C29  MI4 26 
MI4 C3   C3   C 0 1 N N R 15.131 13.138 19.287 -6.911 -0.882 -0.297 C3   MI4 27 
MI4 C9   C9   C 0 1 N N N 14.634 11.353 25.758 -1.206 -0.036 1.821  C9   MI4 28 
MI4 C6   C6   C 0 1 N N N 14.846 11.608 22.694 -3.420 -0.979 0.240  C6   MI4 29 
MI4 C36  C36  C 0 1 N N N 8.054  2.860  25.378 5.323  -3.421 1.608  C36  MI4 30 
MI4 C38  C38  C 0 1 N N N 9.117  1.527  27.281 3.753  -3.559 -0.331 C38  MI4 31 
MI4 C5   C5   C 0 1 N N N 14.863 11.666 21.342 -4.498 -1.418 -0.400 C5   MI4 32 
MI4 C10  C10  C 0 1 N N N 15.206 10.421 20.471 -4.688 -2.894 -0.666 C10  MI4 33 
MI4 C1   C1   C 0 1 N N R 15.197 10.598 18.936 -6.041 -3.326 -0.087 C1   MI4 34 
MI4 C4   C4   C 0 1 N N N 14.501 12.999 20.670 -5.558 -0.450 -0.876 C4   MI4 35 
MI4 C2   C2   C 0 1 N N N 14.750 11.962 18.450 -7.101 -2.358 -0.563 C2   MI4 36 
MI4 O3   O3   O 0 1 N N N 9.320  5.799  30.980 3.638  0.539  -2.014 O3   MI4 37 
MI4 O1   O1   O 0 1 N N N 14.368 9.579  18.408 -5.980 -3.307 1.341  O1   MI4 38 
MI4 O2   O2   O 0 1 N N N 16.540 13.201 19.428 -7.960 -0.142 -0.926 O2   MI4 39 
MI4 H16  H16  H 0 1 N N N 15.554 5.862  25.107 -1.755 5.044  -0.646 H16  MI4 40 
MI4 H16A H16A H 0 0 N N N 16.811 6.347  26.278 -2.036 5.304  1.099  H16A MI4 41 
MI4 H21  H21  H 0 1 N N N 14.761 4.052  26.418 -0.276 6.365  -0.837 H21  MI4 42 
MI4 H21A H21A H 0 0 N N N 15.549 4.779  27.859 1.081  6.411  0.314  H21A MI4 43 
MI4 H21B H21B H 0 0 N N N 13.972 3.935  28.028 1.398  6.249  -1.430 H21B MI4 44 
MI4 H34  H34  H 0 1 N N N 7.335  3.454  29.603 5.799  -1.456 -2.138 H34  MI4 45 
MI4 H34A H34A H 0 0 N N N 9.102  3.083  29.581 4.044  -1.330 -1.873 H34A MI4 46 
MI4 H15  H15  H 0 1 N N N 17.311 8.103  24.854 -3.611 3.580  0.823  H15  MI4 47 
MI4 H15A H15A H 0 0 N N N 15.938 7.785  23.838 -2.774 2.918  -0.620 H15A MI4 48 
MI4 H28  H28  H 0 1 N N N 13.858 13.199 17.200 -8.915 -2.090 -1.529 H28  MI4 49 
MI4 H28A H28A H 0 0 N N N 13.721 11.362 16.647 -8.290 -3.847 -1.378 H28A MI4 50 
MI4 H37  H37  H 0 1 N N N 10.542 3.879  27.602 3.150  -1.015 0.439  H37  MI4 51 
MI4 H37A H37A H 0 0 N N N 9.764  4.805  26.257 4.268  -0.916 1.820  H37A MI4 52 
MI4 H14  H14  H 0 1 N N N 16.178 9.387  26.359 -1.946 2.662  2.321  H14  MI4 53 
MI4 H33  H33  H 0 1 N N N 7.764  1.052  28.933 4.720  -3.686 -2.252 H33  MI4 54 
MI4 H35  H35  H 0 1 N N N 10.193 2.410  25.594 3.189  -3.146 1.707  H35  MI4 55 
MI4 H30  H30  H 0 1 N N N 7.313  5.350  26.339 6.732  -1.093 1.447  H30  MI4 56 
MI4 H30A H30A H 0 0 N N N 6.302  4.782  27.723 7.369  -1.317 -0.200 H30A MI4 57 
MI4 H12  H12  H 0 1 N N N 12.575 9.053  27.457 1.547  2.052  1.426  H12  MI4 58 
MI4 H12A H12A H 0 0 N N N 14.268 9.482  28.001 0.312  2.121  2.712  H12A MI4 59 
MI4 H18  H18  H 0 1 N N N 12.133 7.948  25.468 -1.028 2.451  -1.315 H18  MI4 60 
MI4 H18A H18A H 0 0 N N N 13.136 8.825  24.263 0.701  2.128  -1.039 H18A MI4 61 
MI4 H18B H18B H 0 0 N N N 13.404 7.071  24.550 -0.514 0.899  -0.612 H18B MI4 62 
MI4 H31  H31  H 0 1 N N N 5.934  3.337  25.695 7.409  -3.448 1.068  H31  MI4 63 
MI4 H11  H11  H 0 1 N N N 12.556 10.828 25.862 0.466  0.040  0.477  H11  MI4 64 
MI4 H11A H11A H 0 0 N N N 13.290 11.530 27.400 0.902  -0.234 2.175  H11A MI4 65 
MI4 H7   H7   H 0 1 N N N 15.519 9.527  22.901 -3.835 1.170  -0.121 H7   MI4 66 
MI4 H32  H32  H 0 1 N N N 6.425  1.115  26.797 6.159  -4.817 -0.579 H32  MI4 67 
MI4 H32A H32A H 0 0 N N N 5.785  2.302  27.993 7.035  -3.492 -1.383 H32A MI4 68 
MI4 H23  H23  H 0 1 N N N 11.282 6.499  27.291 2.087  2.757  -1.902 H23  MI4 69 
MI4 H22  H22  H 0 1 N N N 13.528 6.155  29.309 2.559  4.243  0.703  H22  MI4 70 
MI4 H24  H24  H 0 1 N N N 11.508 6.883  30.344 4.681  2.888  -1.474 H24  MI4 71 
MI4 H24A H24A H 0 0 N N N 10.315 7.701  29.258 4.309  2.905  0.266  H24A MI4 72 
MI4 H25  H25  H 0 1 N N N 10.393 4.683  29.608 3.190  0.671  -0.001 H25  MI4 73 
MI4 H20  H20  H 0 1 N N N 13.208 5.789  26.220 0.301  4.025  -1.423 H20  MI4 74 
MI4 H26  H26  H 0 1 N N N 7.840  6.049  29.163 6.056  0.713  -1.041 H26  MI4 75 
MI4 H26A H26A H 0 0 N N N 9.099  6.408  27.864 5.610  0.935  0.668  H26A MI4 76 
MI4 H17  H17  H 0 1 N N N 15.179 7.309  27.768 0.064  4.492  1.592  H17  MI4 77 
MI4 H3   H3   H 0 1 N N N 14.772 14.056 18.798 -6.924 -0.698 0.777  H3   MI4 78 
MI4 H9   H9   H 0 1 N N N 15.440 11.617 26.459 -1.369 0.039  2.896  H9   MI4 79 
MI4 H9A  H9A  H 0 1 N N N 14.347 12.240 25.174 -1.401 -1.059 1.498  H9A  MI4 80 
MI4 H6   H6   H 0 1 N N N 14.569 12.496 23.242 -2.718 -1.684 0.662  H6   MI4 81 
MI4 H36  H36  H 0 1 N N N 8.213  3.677  24.659 5.503  -2.952 2.576  H36  MI4 82 
MI4 H36A H36A H 0 0 N N N 7.839  1.926  24.838 5.265  -4.502 1.733  H36A MI4 83 
MI4 H38  H38  H 0 1 N N N 10.023 1.411  27.894 2.815  -3.190 -0.744 H38  MI4 84 
MI4 H38A H38A H 0 0 N N N 8.902  0.592  26.742 3.695  -4.641 -0.206 H38A MI4 85 
MI4 H10  H10  H 0 1 N N N 16.223 10.107 20.750 -4.675 -3.077 -1.741 H10  MI4 86 
MI4 H10A H10A H 0 0 N N N 14.403 9.698  20.679 -3.888 -3.458 -0.186 H10A MI4 87 
MI4 H1   H1   H 0 1 N N N 16.235 10.520 18.580 -6.283 -4.331 -0.432 H1   MI4 88 
MI4 H4   H4   H 0 1 N N N 14.864 13.821 21.304 -5.604 -0.464 -1.965 H4   MI4 89 
MI4 H4A  H4A  H 0 1 N N N 13.408 13.032 20.549 -5.316 0.555  -0.531 H4A  MI4 90 
MI4 HO3  HO3  H 0 1 N N N 10.017 5.832  31.625 4.275  0.806  -2.691 HO3  MI4 91 
MI4 HO1  HO1  H 0 1 N N N 14.182 9.763  17.495 -6.804 -3.569 1.773  HO1  MI4 92 
MI4 HO2  HO2  H 0 1 N N N 16.944 13.215 18.568 -8.845 -0.366 -0.607 HO2  MI4 93 
# 
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 
MI4 C16 C15  SING N N 1  
MI4 C16 C17  SING N N 2  
MI4 C21 C20  SING N N 3  
MI4 C34 C33  SING N N 4  
MI4 C34 C29  SING N N 5  
MI4 C15 C14  SING N N 6  
MI4 C13 C14  SING N N 7  
MI4 C13 C12  SING N N 8  
MI4 C13 C18  SING N N 9  
MI4 C13 C17  SING N N 10 
MI4 C28 C2   DOUB N N 11 
MI4 C37 C35  SING N N 12 
MI4 C37 C29  SING N N 13 
MI4 C14 C8   SING N N 14 
MI4 C33 C32  SING N N 15 
MI4 C33 C38  SING N N 16 
MI4 C35 C36  SING N N 17 
MI4 C35 C38  SING N N 18 
MI4 C30 C31  SING N N 19 
MI4 C30 C29  SING N N 20 
MI4 C8  C7   DOUB N N 21 
MI4 C8  C9   SING N N 22 
MI4 C12 C11  SING N N 23 
MI4 C31 C32  SING N N 24 
MI4 C31 C36  SING N N 25 
MI4 C11 C9   SING N N 26 
MI4 C7  C6   SING N N 27 
MI4 C23 C22  DOUB N N 28 
MI4 C23 C24  SING N N 29 
MI4 C22 C20  SING N N 30 
MI4 C24 C25  SING N N 31 
MI4 C25 C26  SING N N 32 
MI4 C25 O3   SING N N 33 
MI4 C20 C17  SING N N 34 
MI4 C26 C29  SING N N 35 
MI4 C3  C4   SING N N 36 
MI4 C3  C2   SING N N 37 
MI4 C3  O2   SING N N 38 
MI4 C6  C5   DOUB N E 39 
MI4 C5  C10  SING N N 40 
MI4 C5  C4   SING N N 41 
MI4 C10 C1   SING N N 42 
MI4 C1  C2   SING N N 43 
MI4 C1  O1   SING N N 44 
MI4 C16 H16  SING N N 45 
MI4 C16 H16A SING N N 46 
MI4 C21 H21  SING N N 47 
MI4 C21 H21A SING N N 48 
MI4 C21 H21B SING N N 49 
MI4 C34 H34  SING N N 50 
MI4 C34 H34A SING N N 51 
MI4 C15 H15  SING N N 52 
MI4 C15 H15A SING N N 53 
MI4 C28 H28  SING N N 54 
MI4 C28 H28A SING N N 55 
MI4 C37 H37  SING N N 56 
MI4 C37 H37A SING N E 57 
MI4 C14 H14  SING N N 58 
MI4 C33 H33  SING N N 59 
MI4 C35 H35  SING N N 60 
MI4 C30 H30  SING N N 61 
MI4 C30 H30A SING N N 62 
MI4 C12 H12  SING N N 63 
MI4 C12 H12A SING N N 64 
MI4 C18 H18  SING N N 65 
MI4 C18 H18A SING N N 66 
MI4 C18 H18B SING N N 67 
MI4 C31 H31  SING N N 68 
MI4 C11 H11  SING N N 69 
MI4 C11 H11A SING N N 70 
MI4 C7  H7   SING N N 71 
MI4 C32 H32  SING N N 72 
MI4 C32 H32A SING N N 73 
MI4 C23 H23  SING N N 74 
MI4 C22 H22  SING N N 75 
MI4 C24 H24  SING N N 76 
MI4 C24 H24A SING N N 77 
MI4 C25 H25  SING N N 78 
MI4 C20 H20  SING N N 79 
MI4 C26 H26  SING N N 80 
MI4 C26 H26A SING N N 81 
MI4 C17 H17  SING N N 82 
MI4 C3  H3   SING N N 83 
MI4 C9  H9   SING N N 84 
MI4 C9  H9A  SING N N 85 
MI4 C6  H6   SING N N 86 
MI4 C36 H36  SING N N 87 
MI4 C36 H36A SING N N 88 
MI4 C38 H38  SING N N 89 
MI4 C38 H38A SING N N 90 
MI4 C10 H10  SING N N 91 
MI4 C10 H10A SING N N 92 
MI4 C1  H1   SING N N 93 
MI4 C4  H4   SING N N 94 
MI4 C4  H4A  SING N N 95 
MI4 O3  HO3  SING N N 96 
MI4 O1  HO1  SING N N 97 
MI4 O2  HO2  SING N N 98 
# 
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 
MI4 SMILES           ACDLabs              10.04 OC6\C(=C)C(O)CC(=C\C=C2\C1CCC(C1(C)CCC2)C(/C=C/CC(O)CC34CC5CC(C3)CC(C4)C5)C)\C6 
MI4 InChI            InChI                1.02b 
;InChI=1/C36H54O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h4,6,9-10,23,26-28,30-34,37-39H,2,5,7-8,11-22H2,1,3H3/b6-4+,29-10+/t23-,26-,27+,28-,30+,31+,32-,33+,34+,35+,36-/m0/s1
;
MI4 InChIKey         InChI                1.02b GRHLVEDNKGFBSH-QTTWWCOEBR 
MI4 SMILES_CANONICAL CACTVS               3.341 C[C@@H](/C=C/C[C@@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C6/C[C@@H](O)C(=C)[C@H](O)C6 
MI4 SMILES           CACTVS               3.341 C[CH](C=CC[CH](O)CC12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6 
MI4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](\C=C\C[C@H](CC12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](C6)O)O)C 
MI4 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C=CCC(CC12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)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 
MI4 "SYSTEMATIC NAME" ACDLabs              10.04 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol                           
MI4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,6R)-7-(1-adamantyl)-6-hydroxy-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol 
# 
