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 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 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 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" MI4 InChI InChI 1.03 ;InChI=1S/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 1.03 GRHLVEDNKGFBSH-QTTWWCOESA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MI4 "Create component" 2008-05-13 PDBJ MI4 "Modify descriptor" 2011-06-04 RCSB #