data_9Z9 # _chem_comp.id 9Z9 _chem_comp.name "(3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H56 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-07 _chem_comp.pdbx_modified_date 2018-10-05 _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 544.805 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9Z9 _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 6AGF _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 9Z9 C01 C1 C 0 1 N N N 130.085 134.133 121.488 -3.570 -0.780 1.002 C01 9Z9 1 9Z9 C02 C2 C 0 1 N N S 131.167 133.146 121.015 -3.487 -1.067 -0.498 C02 9Z9 2 9Z9 C03 C3 C 0 1 N N R 131.842 132.399 122.185 -4.838 -0.807 -1.171 C03 9Z9 3 9Z9 C04 C4 C 0 1 N N S 130.960 131.163 122.397 -4.892 0.752 -1.262 C04 9Z9 4 9Z9 C05 C5 C 0 1 N N N 129.901 131.123 121.299 -3.424 1.240 -1.205 C05 9Z9 5 9Z9 C06 C6 C 0 1 N N S 130.619 131.939 120.227 -2.577 -0.027 -1.203 C06 9Z9 6 9Z9 C07 C7 C 0 1 N N S 129.864 132.288 118.943 -1.264 0.031 -0.447 C07 9Z9 7 9Z9 C08 C8 C 0 1 N N S 130.770 133.140 118.040 -0.597 -1.346 -0.578 C08 9Z9 8 9Z9 C09 C9 C 0 1 N N N 131.399 134.315 118.812 -1.506 -2.463 -0.073 C09 9Z9 9 9Z9 C10 C10 C 0 1 N N N 132.139 133.873 120.083 -2.889 -2.443 -0.744 C10 9Z9 10 9Z9 C11 C11 C 0 1 N N R 130.042 133.565 116.739 0.728 -1.383 0.164 C11 9Z9 11 9Z9 C12 C12 C 0 1 N N N 129.031 134.690 117.021 0.443 -1.670 1.640 C12 9Z9 12 9Z9 C13 C13 C 0 1 N N N 129.305 132.390 116.117 1.494 -0.096 0.076 C13 9Z9 13 9Z9 C14 C14 C 0 1 N N N 128.966 131.297 116.817 1.028 0.989 -0.468 C14 9Z9 14 9Z9 C15 C15 C 0 1 N N N 129.454 131.009 118.204 -0.354 1.089 -1.079 C15 9Z9 15 9Z9 C16 C16 C 0 1 N N N 128.811 132.568 114.696 2.899 -0.065 0.654 C16 9Z9 16 9Z9 C17 C17 C 0 1 N N S 129.953 132.984 113.776 3.687 -1.241 0.068 C17 9Z9 17 9Z9 C18 C18 C 0 1 N N N 130.561 134.275 114.310 2.934 -2.545 0.340 C18 9Z9 18 9Z9 C19 C19 C 0 1 N N N 131.098 134.050 115.727 1.601 -2.517 -0.383 C19 9Z9 19 9Z9 O20 O1 O 0 1 N N N 129.443 133.143 112.483 4.978 -1.301 0.678 O20 9Z9 20 9Z9 C21 C20 C 0 1 N N N 129.391 131.945 111.758 5.979 -0.544 -0.005 C21 9Z9 21 9Z9 C22 C21 C 0 1 N N N 127.947 131.670 111.345 7.313 -0.680 0.731 C22 9Z9 22 9Z9 C23 C22 C 0 1 N N N 127.819 131.136 109.903 8.385 0.131 -0.000 C23 9Z9 23 9Z9 C24 C23 C 0 1 N N N 129.008 130.265 109.481 8.034 1.619 0.069 C24 9Z9 24 9Z9 O25 O2 O 0 1 N N N 129.575 130.793 108.304 8.970 2.365 -0.711 O25 9Z9 25 9Z9 C26 C24 C 0 1 N N N 130.973 130.948 108.369 8.731 3.774 -0.713 C26 9Z9 26 9Z9 C48 C25 C 0 1 N N N 126.508 130.356 109.745 9.743 -0.104 0.663 C48 9Z9 27 9Z9 O49 O3 O 0 1 N N N 125.688 131.057 108.848 10.762 0.559 -0.089 O49 9Z9 28 9Z9 C50 C26 C 0 1 N N N 124.384 130.547 108.720 12.076 0.402 0.448 C50 9Z9 29 9Z9 O72 O4 O 0 1 N N N 130.411 131.291 123.668 -5.560 1.167 -0.053 O72 9Z9 30 9Z9 C73 C27 C 0 1 N N R 131.382 131.906 124.476 -6.605 0.203 0.162 C73 9Z9 31 9Z9 C74 C28 C 0 1 N N S 131.907 133.028 123.582 -5.978 -1.159 -0.192 C74 9Z9 32 9Z9 C75 C29 C 0 1 N N N 133.278 133.607 123.944 -7.009 -2.062 -0.873 C75 9Z9 33 9Z9 C76 C30 C 0 1 N N N 130.690 132.429 125.729 -7.041 0.214 1.624 C76 9Z9 34 9Z9 C77 C31 C 0 1 N N N 130.813 131.407 126.867 -7.708 1.557 1.942 C77 9Z9 35 9Z9 C78 C32 C 0 1 N N R 132.275 131.003 127.136 -8.868 1.781 0.968 C78 9Z9 36 9Z9 C79 C33 C 0 1 N N N 133.120 130.956 125.866 -8.337 1.733 -0.468 C79 9Z9 37 9Z9 O80 O5 O 0 1 N N N 132.340 130.888 124.701 -7.707 0.470 -0.697 O80 9Z9 38 9Z9 C81 C34 C 0 1 N N N 132.362 129.665 127.884 -9.502 3.148 1.233 C81 9Z9 39 9Z9 H1 H1 H 0 1 N N N 129.383 133.615 122.159 -4.201 -1.529 1.480 H1 9Z9 40 9Z9 H2 H2 H 0 1 N N N 130.559 134.966 122.027 -2.571 -0.817 1.435 H2 9Z9 41 9Z9 H3 H3 H 0 1 N N N 129.539 134.523 120.617 -3.999 0.210 1.159 H3 9Z9 42 9Z9 H4 H4 H 0 1 N N N 132.850 132.081 121.880 -4.932 -1.297 -2.140 H4 9Z9 43 9Z9 H5 H5 H 0 1 N N N 131.585 130.261 122.326 -5.415 1.092 -2.156 H5 9Z9 44 9Z9 H6 H6 H 0 1 N N N 128.962 131.599 121.617 -3.194 1.847 -2.081 H6 9Z9 45 9Z9 H7 H7 H 0 1 N N N 129.696 130.096 120.964 -3.252 1.812 -0.294 H7 9Z9 46 9Z9 H8 H8 H 0 1 N N N 131.495 131.348 119.921 -2.387 -0.343 -2.229 H8 9Z9 47 9Z9 H9 H9 H 0 1 N N N 128.962 132.864 119.197 -1.444 0.265 0.602 H9 9Z9 48 9Z9 H10 H10 H 0 1 N N N 131.602 132.490 117.731 -0.393 -1.521 -1.634 H10 9Z9 49 9Z9 H11 H11 H 0 1 N N N 132.114 134.826 118.150 -1.030 -3.424 -0.269 H11 9Z9 50 9Z9 H12 H12 H 0 1 N N N 130.599 135.014 119.098 -1.646 -2.349 1.002 H12 9Z9 51 9Z9 H13 H13 H 0 1 N N N 132.962 133.195 119.811 -3.519 -3.225 -0.320 H13 9Z9 52 9Z9 H14 H14 H 0 1 N N N 132.546 134.757 120.596 -2.783 -2.593 -1.818 H14 9Z9 53 9Z9 H15 H15 H 0 1 N N N 128.281 134.337 117.744 -0.064 -2.631 1.731 H15 9Z9 54 9Z9 H16 H16 H 0 1 N N N 129.559 135.561 117.437 1.382 -1.702 2.192 H16 9Z9 55 9Z9 H17 H17 H 0 1 N N N 128.531 134.977 116.084 -0.192 -0.884 2.047 H17 9Z9 56 9Z9 H18 H18 H 0 1 N N N 128.302 130.582 116.353 1.653 1.870 -0.477 H18 9Z9 57 9Z9 H19 H19 H 0 1 N N N 128.650 130.515 118.768 -0.295 0.883 -2.148 H19 9Z9 58 9Z9 H20 H20 H 0 1 N N N 130.324 130.339 118.143 -0.749 2.093 -0.923 H20 9Z9 59 9Z9 H21 H21 H 0 1 N N N 128.033 133.345 114.679 3.386 0.873 0.386 H21 9Z9 60 9Z9 H22 H22 H 0 1 N N N 128.388 131.617 114.339 2.852 -0.158 1.739 H22 9Z9 61 9Z9 H23 H23 H 0 1 N N N 130.723 132.198 113.792 3.799 -1.104 -1.007 H23 9Z9 62 9Z9 H24 H24 H 0 1 N N N 131.385 134.589 113.653 3.526 -3.387 -0.017 H24 9Z9 63 9Z9 H25 H25 H 0 1 N N N 129.790 135.060 114.332 2.765 -2.649 1.412 H25 9Z9 64 9Z9 H26 H26 H 0 1 N N N 131.897 133.296 115.676 1.084 -3.464 -0.230 H26 9Z9 65 9Z9 H27 H27 H 0 1 N N N 131.513 135.001 116.092 1.769 -2.362 -1.449 H27 9Z9 66 9Z9 H28 H28 H 0 1 N N N 129.758 131.119 112.385 6.086 -0.918 -1.023 H28 9Z9 67 9Z9 H29 H29 H 0 1 N N N 130.020 132.031 110.860 5.685 0.505 -0.033 H29 9Z9 68 9Z9 H30 H30 H 0 1 N N N 127.376 132.607 111.423 7.206 -0.306 1.749 H30 9Z9 69 9Z9 H31 H31 H 0 1 N N N 127.522 130.924 112.033 7.607 -1.729 0.759 H31 9Z9 70 9Z9 H32 H32 H 0 1 N N N 127.779 132.003 109.227 8.430 -0.183 -1.043 H32 9Z9 71 9Z9 H33 H33 H 0 1 N N N 128.663 129.237 109.294 7.029 1.774 -0.322 H33 9Z9 72 9Z9 H34 H34 H 0 1 N N N 129.762 130.259 110.282 8.076 1.954 1.106 H34 9Z9 73 9Z9 H35 H35 H 0 1 N N N 131.341 131.363 107.419 9.484 4.269 -1.327 H35 9Z9 74 9Z9 H36 H36 H 0 1 N N N 131.228 131.633 109.191 7.740 3.974 -1.121 H36 9Z9 75 9Z9 H37 H37 H 0 1 N N N 131.442 129.969 108.548 8.788 4.154 0.307 H37 9Z9 76 9Z9 H38 H38 H 0 1 N N N 126.006 130.270 110.720 9.726 0.291 1.678 H38 9Z9 77 9Z9 H39 H39 H 0 1 N N N 126.718 129.351 109.351 9.953 -1.174 0.693 H39 9Z9 78 9Z9 H40 H40 H 0 1 N N N 123.820 131.158 108.000 12.107 0.808 1.459 H40 9Z9 79 9Z9 H41 H41 H 0 1 N N N 124.430 129.508 108.362 12.334 -0.657 0.474 H41 9Z9 80 9Z9 H42 H42 H 0 1 N N N 123.882 130.576 109.698 12.791 0.935 -0.179 H42 9Z9 81 9Z9 H43 H43 H 0 1 N N N 131.177 133.851 123.613 -5.580 -1.642 0.700 H43 9Z9 82 9Z9 H44 H44 H 0 1 N N N 133.240 134.036 124.956 -6.526 -2.983 -1.200 H44 9Z9 83 9Z9 H45 H45 H 0 1 N N N 134.033 132.808 123.913 -7.806 -2.300 -0.168 H45 9Z9 84 9Z9 H46 H46 H 0 1 N N N 133.546 134.393 123.222 -7.430 -1.546 -1.736 H46 9Z9 85 9Z9 H47 H47 H 0 1 N N N 131.161 133.374 126.037 -7.751 -0.595 1.798 H47 9Z9 86 9Z9 H48 H48 H 0 1 N N N 129.626 132.604 125.511 -6.170 0.079 2.265 H48 9Z9 87 9Z9 H49 H49 H 0 1 N N N 130.393 131.847 127.784 -8.087 1.543 2.964 H49 9Z9 88 9Z9 H50 H50 H 0 1 N N N 130.241 130.507 126.597 -6.980 2.360 1.832 H50 9Z9 89 9Z9 H51 H51 H 0 1 N N N 132.710 131.772 127.791 -9.616 1.000 1.107 H51 9Z9 90 9Z9 H52 H52 H 0 1 N N N 133.769 130.069 125.907 -9.165 1.859 -1.166 H52 9Z9 91 9Z9 H53 H53 H 0 1 N N N 133.741 131.863 125.822 -7.612 2.534 -0.614 H53 9Z9 92 9Z9 H54 H54 H 0 1 N N N 131.749 129.714 128.796 -8.754 3.928 1.092 H54 9Z9 93 9Z9 H55 H55 H 0 1 N N N 131.991 128.858 127.235 -10.328 3.307 0.540 H55 9Z9 94 9Z9 H56 H56 H 0 1 N N N 133.409 129.465 128.156 -9.875 3.183 2.257 H56 9Z9 95 # 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 9Z9 O25 C26 SING N N 1 9Z9 O25 C24 SING N N 2 9Z9 C50 O49 SING N N 3 9Z9 O49 C48 SING N N 4 9Z9 C24 C23 SING N N 5 9Z9 C48 C23 SING N N 6 9Z9 C23 C22 SING N N 7 9Z9 C22 C21 SING N N 8 9Z9 C21 O20 SING N N 9 9Z9 O20 C17 SING N N 10 9Z9 C17 C18 SING N N 11 9Z9 C17 C16 SING N N 12 9Z9 C18 C19 SING N N 13 9Z9 C16 C13 SING N N 14 9Z9 C19 C11 SING N N 15 9Z9 C13 C11 SING N N 16 9Z9 C13 C14 DOUB N N 17 9Z9 C11 C12 SING N N 18 9Z9 C11 C08 SING N N 19 9Z9 C14 C15 SING N N 20 9Z9 C08 C09 SING N N 21 9Z9 C08 C07 SING N N 22 9Z9 C15 C07 SING N N 23 9Z9 C09 C10 SING N N 24 9Z9 C07 C06 SING N N 25 9Z9 C10 C02 SING N N 26 9Z9 C06 C02 SING N N 27 9Z9 C06 C05 SING N N 28 9Z9 C02 C01 SING N N 29 9Z9 C02 C03 SING N N 30 9Z9 C05 C04 SING N N 31 9Z9 C03 C04 SING N N 32 9Z9 C03 C74 SING N N 33 9Z9 C04 O72 SING N N 34 9Z9 C74 C75 SING N N 35 9Z9 C74 C73 SING N N 36 9Z9 O72 C73 SING N N 37 9Z9 C73 O80 SING N N 38 9Z9 C73 C76 SING N N 39 9Z9 O80 C79 SING N N 40 9Z9 C76 C77 SING N N 41 9Z9 C79 C78 SING N N 42 9Z9 C77 C78 SING N N 43 9Z9 C78 C81 SING N N 44 9Z9 C01 H1 SING N N 45 9Z9 C01 H2 SING N N 46 9Z9 C01 H3 SING N N 47 9Z9 C03 H4 SING N N 48 9Z9 C04 H5 SING N N 49 9Z9 C05 H6 SING N N 50 9Z9 C05 H7 SING N N 51 9Z9 C06 H8 SING N N 52 9Z9 C07 H9 SING N N 53 9Z9 C08 H10 SING N N 54 9Z9 C09 H11 SING N N 55 9Z9 C09 H12 SING N N 56 9Z9 C10 H13 SING N N 57 9Z9 C10 H14 SING N N 58 9Z9 C12 H15 SING N N 59 9Z9 C12 H16 SING N N 60 9Z9 C12 H17 SING N N 61 9Z9 C14 H18 SING N N 62 9Z9 C15 H19 SING N N 63 9Z9 C15 H20 SING N N 64 9Z9 C16 H21 SING N N 65 9Z9 C16 H22 SING N N 66 9Z9 C17 H23 SING N N 67 9Z9 C18 H24 SING N N 68 9Z9 C18 H25 SING N N 69 9Z9 C19 H26 SING N N 70 9Z9 C19 H27 SING N N 71 9Z9 C21 H28 SING N N 72 9Z9 C21 H29 SING N N 73 9Z9 C22 H30 SING N N 74 9Z9 C22 H31 SING N N 75 9Z9 C23 H32 SING N N 76 9Z9 C24 H33 SING N N 77 9Z9 C24 H34 SING N N 78 9Z9 C26 H35 SING N N 79 9Z9 C26 H36 SING N N 80 9Z9 C26 H37 SING N N 81 9Z9 C48 H38 SING N N 82 9Z9 C48 H39 SING N N 83 9Z9 C50 H40 SING N N 84 9Z9 C50 H41 SING N N 85 9Z9 C50 H42 SING N N 86 9Z9 C74 H43 SING N N 87 9Z9 C75 H44 SING N N 88 9Z9 C75 H45 SING N N 89 9Z9 C75 H46 SING N N 90 9Z9 C76 H47 SING N N 91 9Z9 C76 H48 SING N N 92 9Z9 C77 H49 SING N N 93 9Z9 C77 H50 SING N N 94 9Z9 C78 H51 SING N N 95 9Z9 C79 H52 SING N N 96 9Z9 C79 H53 SING N N 97 9Z9 C81 H54 SING N N 98 9Z9 C81 H55 SING N N 99 9Z9 C81 H56 SING N N 100 # 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 9Z9 SMILES ACDLabs 12.01 "CC34C2C(OC1(OCC(CC1)C)C2C)CC3C5C(CC4)C6(C)C(=CC5)CC(CC6)OCCC(COC)COC" 9Z9 InChI InChI 1.03 "InChI=1S/C34H56O5/c1-22-9-15-34(38-19-22)23(2)31-30(39-34)18-29-27-8-7-25-17-26(37-16-12-24(20-35-5)21-36-6)10-13-32(25,3)28(27)11-14-33(29,31)4/h7,22-24,26-31H,8-21H2,1-6H3/t22-,23+,26+,27-,28+,29+,30+,31+,32+,33+,34-/m1/s1" 9Z9 InChIKey InChI 1.03 CEEBZAXXSRFQIC-GZSGZGDASA-N 9Z9 SMILES_CANONICAL CACTVS 3.385 "COCC(CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1)COC" 9Z9 SMILES CACTVS 3.385 "COCC(CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(CC[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1)COC" 9Z9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCCC(COC)COC)C)C)C)OC1" 9Z9 SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(COC)COC)C)C)C)OC1" # 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 9Z9 "SYSTEMATIC NAME" ACDLabs 12.01 "(3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en" 9Z9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-16-[4-methoxy-3-(methoxymethyl)butoxy]-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9Z9 "Create component" 2018-09-07 PDBJ 9Z9 "Initial release" 2018-10-10 RCSB #