data_YI3 # _chem_comp.id YI3 _chem_comp.name "(1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H52 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-06 _chem_comp.pdbx_modified_date 2013-05-17 _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 460.732 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YI3 _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 3VT8 _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 YI3 O03 O03 O 0 1 N N N 9.467 -2.595 28.398 -8.269 0.351 1.229 O03 YI3 1 YI3 C25 C25 C 0 1 N N N 8.752 -1.725 27.512 -7.953 1.327 0.233 C25 YI3 2 YI3 C26 C26 C 0 1 N N N 7.808 -0.870 28.363 -9.203 1.635 -0.593 C26 YI3 3 YI3 C27 C27 C 0 1 N N N 7.956 -2.580 26.518 -7.461 2.607 0.911 C27 YI3 4 YI3 C24 C24 C 0 1 N N N 9.842 -0.880 26.799 -6.857 0.782 -0.685 C24 YI3 5 YI3 C23 C23 C 0 1 N N N 10.612 0.173 27.625 -5.606 0.474 0.141 C23 YI3 6 YI3 C22 C22 C 0 1 N N N 12.041 0.295 27.078 -4.510 -0.070 -0.777 C22 YI3 7 YI3 C20 C20 C 0 1 N N R 13.057 1.078 27.948 -3.260 -0.379 0.049 C20 YI3 8 YI3 C21 C21 C 0 1 N N N 13.886 0.086 28.787 -3.564 -1.511 1.032 C21 YI3 9 YI3 C17 C17 C 0 1 N N R 13.931 2.006 27.005 -2.124 -0.804 -0.883 C17 YI3 10 YI3 C16 C16 C 0 1 N N N 14.459 1.283 25.728 -1.751 0.357 -1.842 C16 YI3 11 YI3 C15 C15 C 0 1 N N N 15.102 2.372 24.855 -0.237 0.636 -1.622 C15 YI3 12 YI3 C14 C14 C 0 1 N N R 14.816 3.636 25.708 0.277 -0.699 -1.077 C14 YI3 13 YI3 C13 C13 C 0 1 N N R 13.440 3.380 26.410 -0.860 -1.082 -0.085 C13 YI3 14 YI3 C18 C18 C 0 1 N N N 12.137 3.254 25.508 -0.812 -0.143 1.123 C18 YI3 15 YI3 C12 C12 C 0 1 N N N 13.268 4.537 27.458 -0.600 -2.494 0.385 C12 YI3 16 YI3 C11 C11 C 0 1 N N N 13.282 5.989 26.839 0.670 -2.468 1.251 C11 YI3 17 YI3 C09 C09 C 0 1 N N R 14.439 6.256 25.824 1.876 -1.944 0.474 C09 YI3 18 YI3 C28 C28 C 0 1 N N N 15.714 6.623 26.632 2.312 -2.995 -0.549 C28 YI3 19 YI3 C29 C29 C 0 1 N N N 16.778 7.420 25.866 2.810 -4.243 0.183 C29 YI3 20 YI3 C30 C30 C 0 1 N N N 18.197 6.859 26.089 3.246 -5.294 -0.840 C30 YI3 21 YI3 C31 C31 C 0 1 N N N 18.782 7.141 27.482 3.744 -6.542 -0.109 C31 YI3 22 YI3 C08 C08 C 0 1 N N N 14.718 4.995 24.938 1.530 -0.652 -0.253 C08 YI3 23 YI3 C07 C07 C 0 1 N N N 14.809 5.143 23.533 2.283 0.438 -0.165 C07 YI3 24 YI3 C06 C06 C 0 1 N N N 14.706 6.259 22.680 3.503 0.425 0.658 C06 YI3 25 YI3 C05 C05 C 0 1 N N N 14.351 6.392 21.330 4.199 1.543 0.831 C05 YI3 26 YI3 C10 C10 C 0 1 N N N 13.959 5.241 20.377 5.525 1.525 1.559 C10 YI3 27 YI3 C04 C04 C 0 1 N N N 14.333 7.818 20.698 3.690 2.864 0.301 C04 YI3 28 YI3 C03 C03 C 0 1 N N R 15.013 7.859 19.287 4.803 3.521 -0.523 C03 YI3 29 YI3 O02 O02 O 0 1 N N N 16.437 7.814 19.456 4.389 4.826 -0.929 O02 YI3 30 YI3 C02 C02 C 0 1 N N N 14.571 6.663 18.368 6.069 3.629 0.329 C02 YI3 31 YI3 C01 C01 C 0 1 N N R 14.773 5.287 19.071 6.569 2.233 0.688 C01 YI3 32 YI3 O01 O01 O 0 1 N N N 14.320 4.231 18.223 6.784 1.482 -0.509 O01 YI3 33 YI3 H1 H1 H 0 1 N N N 9.964 -2.076 29.019 -8.587 -0.488 0.870 H1 YI3 34 YI3 H2 H2 H 0 1 N N N 8.396 -0.265 29.069 -9.984 2.023 0.061 H2 YI3 35 YI3 H3 H3 H 0 1 N N N 7.225 -0.206 27.708 -8.963 2.379 -1.352 H3 YI3 36 YI3 H4 H4 H 0 1 N N N 7.125 -1.525 28.923 -9.554 0.723 -1.076 H4 YI3 37 YI3 H5 H5 H 0 1 N N N 7.196 -3.162 27.060 -8.243 2.995 1.565 H5 YI3 38 YI3 H6 H6 H 0 1 N N N 7.462 -1.925 25.785 -6.571 2.387 1.500 H6 YI3 39 YI3 H7 H7 H 0 1 N N N 8.639 -3.266 25.995 -7.221 3.351 0.152 H7 YI3 40 YI3 H8 H8 H 0 1 N N N 10.585 -1.583 26.394 -7.207 -0.130 -1.168 H8 YI3 41 YI3 H9 H9 H 0 1 N N N 9.351 -0.348 25.971 -6.616 1.526 -1.444 H9 YI3 42 YI3 H10 H10 H 0 1 N N N 10.104 1.145 27.547 -5.256 1.386 0.624 H10 YI3 43 YI3 H11 H11 H 0 1 N N N 10.647 -0.139 28.679 -5.847 -0.270 0.901 H11 YI3 44 YI3 H12 H12 H 0 1 N N N 12.434 -0.724 26.943 -4.860 -0.982 -1.260 H12 YI3 45 YI3 H13 H13 H 0 1 N N N 11.982 0.798 26.101 -4.269 0.674 -1.536 H13 YI3 46 YI3 H14 H14 H 0 1 N N N 12.495 1.728 28.634 -2.961 0.512 0.603 H14 YI3 47 YI3 H15 H15 H 0 1 N N N 13.212 -0.519 29.412 -2.673 -1.731 1.621 H15 YI3 48 YI3 H16 H16 H 0 1 N N N 14.456 -0.574 28.117 -4.373 -1.208 1.697 H16 YI3 49 YI3 H17 H17 H 0 1 N N N 14.582 0.643 29.431 -3.863 -2.401 0.479 H17 YI3 50 YI3 H18 H18 H 0 1 N N N 14.828 2.250 27.594 -2.414 -1.687 -1.453 H18 YI3 51 YI3 H19 H19 H 0 1 N N N 13.628 0.804 25.190 -1.930 0.061 -2.876 H19 YI3 52 YI3 H20 H20 H 0 1 N N N 15.206 0.523 26.001 -2.335 1.244 -1.601 H20 YI3 53 YI3 H21 H21 H 0 1 N N N 14.623 2.434 23.867 0.252 0.882 -2.564 H21 YI3 54 YI3 H22 H22 H 0 1 N N N 16.182 2.205 24.729 -0.095 1.432 -0.891 H22 YI3 55 YI3 H23 H23 H 0 1 N N N 15.593 3.725 26.481 0.359 -1.436 -1.875 H23 YI3 56 YI3 H24 H24 H 0 1 N N N 11.262 3.077 26.150 -1.081 0.866 0.809 H24 YI3 57 YI3 H25 H25 H 0 1 N N N 11.993 4.185 24.940 -1.515 -0.488 1.880 H25 YI3 58 YI3 H26 H26 H 0 1 N N N 12.255 2.413 24.809 0.196 -0.138 1.539 H26 YI3 59 YI3 H27 H27 H 0 1 N N N 12.307 4.393 27.974 -1.444 -2.848 0.976 H27 YI3 60 YI3 H28 H28 H 0 1 N N N 14.090 4.466 28.186 -0.450 -3.148 -0.474 H28 YI3 61 YI3 H29 H29 H 0 1 N N N 13.376 6.712 27.663 0.498 -1.826 2.115 H29 YI3 62 YI3 H30 H30 H 0 1 N N N 12.326 6.149 26.318 0.885 -3.479 1.597 H30 YI3 63 YI3 H31 H31 H 0 1 N N N 14.164 7.100 25.175 2.696 -1.756 1.167 H31 YI3 64 YI3 H32 H32 H 0 1 N N N 15.403 7.222 27.501 1.465 -3.259 -1.182 H32 YI3 65 YI3 H33 H33 H 0 1 N N N 16.176 5.687 26.978 3.115 -2.591 -1.166 H33 YI3 66 YI3 H34 H34 H 0 1 N N N 16.752 8.465 26.208 3.657 -3.979 0.816 H34 YI3 67 YI3 H35 H35 H 0 1 N N N 16.546 7.380 24.792 2.007 -4.647 0.799 H35 YI3 68 YI3 H36 H36 H 0 1 N N N 18.162 5.769 25.945 2.399 -5.558 -1.474 H36 YI3 69 YI3 H37 H37 H 0 1 N N N 18.865 7.307 25.339 4.049 -4.890 -1.457 H37 YI3 70 YI3 H38 H38 H 0 1 N N N 19.790 6.707 27.551 4.055 -7.291 -0.837 H38 YI3 71 YI3 H39 H39 H 0 1 N N N 18.839 8.228 27.643 4.591 -6.278 0.525 H39 YI3 72 YI3 H40 H40 H 0 1 N N N 18.135 6.690 28.249 2.941 -6.946 0.508 H40 YI3 73 YI3 H41 H41 H 0 1 N N N 14.994 4.216 23.011 2.001 1.334 -0.698 H41 YI3 74 YI3 H42 H42 H 0 1 N N N 14.948 7.196 23.160 3.831 -0.494 1.121 H42 YI3 75 YI3 H43 H43 H 0 1 N N N 12.889 5.326 20.135 5.428 2.048 2.510 H43 YI3 76 YI3 H44 H44 H 0 1 N N N 14.145 4.281 20.881 5.832 0.495 1.738 H44 YI3 77 YI3 H45 H45 H 0 1 N N N 14.869 8.507 21.368 2.819 2.694 -0.332 H45 YI3 78 YI3 H46 H46 H 0 1 N N N 13.288 8.145 20.595 3.416 3.512 1.133 H46 YI3 79 YI3 H47 H47 H 0 1 N N N 14.723 8.798 18.792 5.009 2.914 -1.404 H47 YI3 80 YI3 H48 H48 H 0 1 N N N 16.713 8.534 20.011 3.590 4.833 -1.474 H48 YI3 81 YI3 H49 H49 H 0 1 N N N 15.170 6.683 17.446 6.838 4.156 -0.235 H49 YI3 82 YI3 H50 H50 H 0 1 N N N 13.507 6.782 18.117 5.850 4.181 1.244 H50 YI3 83 YI3 H51 H51 H 0 1 N N N 15.840 5.163 19.308 7.505 2.312 1.241 H51 YI3 84 YI3 H52 H52 H 0 1 N N N 14.447 3.397 18.660 7.103 0.582 -0.357 H52 YI3 85 # 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 YI3 O01 C01 SING N N 1 YI3 C02 C01 SING N N 2 YI3 C02 C03 SING N N 3 YI3 C01 C10 SING N N 4 YI3 C03 O02 SING N N 5 YI3 C03 C04 SING N N 6 YI3 C10 C05 SING N N 7 YI3 C04 C05 SING N N 8 YI3 C05 C06 DOUB N N 9 YI3 C06 C07 SING N N 10 YI3 C07 C08 DOUB N E 11 YI3 C15 C14 SING N N 12 YI3 C15 C16 SING N N 13 YI3 C08 C14 SING N N 14 YI3 C08 C09 SING N N 15 YI3 C18 C13 SING N N 16 YI3 C14 C13 SING N N 17 YI3 C16 C17 SING N N 18 YI3 C09 C28 SING N N 19 YI3 C09 C11 SING N N 20 YI3 C29 C30 SING N N 21 YI3 C29 C28 SING N N 22 YI3 C30 C31 SING N N 23 YI3 C13 C17 SING N N 24 YI3 C13 C12 SING N N 25 YI3 C27 C25 SING N N 26 YI3 C24 C25 SING N N 27 YI3 C24 C23 SING N N 28 YI3 C11 C12 SING N N 29 YI3 C17 C20 SING N N 30 YI3 C22 C23 SING N N 31 YI3 C22 C20 SING N N 32 YI3 C25 C26 SING N N 33 YI3 C25 O03 SING N N 34 YI3 C20 C21 SING N N 35 YI3 O03 H1 SING N N 36 YI3 C26 H2 SING N N 37 YI3 C26 H3 SING N N 38 YI3 C26 H4 SING N N 39 YI3 C27 H5 SING N N 40 YI3 C27 H6 SING N N 41 YI3 C27 H7 SING N N 42 YI3 C24 H8 SING N N 43 YI3 C24 H9 SING N N 44 YI3 C23 H10 SING N N 45 YI3 C23 H11 SING N N 46 YI3 C22 H12 SING N N 47 YI3 C22 H13 SING N N 48 YI3 C20 H14 SING N N 49 YI3 C21 H15 SING N N 50 YI3 C21 H16 SING N N 51 YI3 C21 H17 SING N N 52 YI3 C17 H18 SING N N 53 YI3 C16 H19 SING N N 54 YI3 C16 H20 SING N N 55 YI3 C15 H21 SING N N 56 YI3 C15 H22 SING N N 57 YI3 C14 H23 SING N N 58 YI3 C18 H24 SING N N 59 YI3 C18 H25 SING N N 60 YI3 C18 H26 SING N N 61 YI3 C12 H27 SING N N 62 YI3 C12 H28 SING N N 63 YI3 C11 H29 SING N N 64 YI3 C11 H30 SING N N 65 YI3 C09 H31 SING N N 66 YI3 C28 H32 SING N N 67 YI3 C28 H33 SING N N 68 YI3 C29 H34 SING N N 69 YI3 C29 H35 SING N N 70 YI3 C30 H36 SING N N 71 YI3 C30 H37 SING N N 72 YI3 C31 H38 SING N N 73 YI3 C31 H39 SING N N 74 YI3 C31 H40 SING N N 75 YI3 C07 H41 SING N N 76 YI3 C06 H42 SING N N 77 YI3 C10 H43 SING N N 78 YI3 C10 H44 SING N N 79 YI3 C04 H45 SING N N 80 YI3 C04 H46 SING N N 81 YI3 C03 H47 SING N N 82 YI3 O02 H48 SING N N 83 YI3 C02 H49 SING N N 84 YI3 C02 H50 SING N N 85 YI3 C01 H51 SING N N 86 YI3 O01 H52 SING N N 87 # 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 YI3 SMILES ACDLabs 12.01 "OC3CC(=C/C=C1\C(CCCC)CCC2(C)C(C(C)CCCC(O)(C)C)CCC12)\CC(O)C3" YI3 InChI InChI 1.03 "InChI=1S/C30H52O3/c1-6-7-10-23-15-17-30(5)27(21(2)9-8-16-29(3,4)33)13-14-28(30)26(23)12-11-22-18-24(31)20-25(32)19-22/h11-12,21,23-25,27-28,31-33H,6-10,13-20H2,1-5H3/b26-12+/t21-,23-,24-,25-,27-,28+,30-/m1/s1" YI3 InChIKey InChI 1.03 HGPWGYLACPHOSW-ZOBUFXTASA-N YI3 SMILES_CANONICAL CACTVS 3.370 "CCCC[C@@H]1CC[C@]2(C)[C@H](CC[C@H]2/C1=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3)[C@H](C)CCCC(C)(C)O" YI3 SMILES CACTVS 3.370 "CCCC[CH]1CC[C]2(C)[CH](CC[CH]2C1=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3)[CH](C)CCCC(C)(C)O" YI3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@@H]\1CC[C@]2([C@H](/C1=C/C=C3C[C@H](C[C@@H](C3)O)O)CC[C@@H]2[C@H](C)CCCC(C)(C)O)C" YI3 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC1CCC2(C(C1=CC=C3CC(CC(C3)O)O)CCC2C(C)CCCC(C)(C)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 YI3 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol" YI3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,3R)-5-[(2E)-2-[(1R,3aR,5R,7aR)-5-butyl-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]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 YI3 "Create component" 2012-06-06 PDBJ YI3 "Initial release" 2013-05-22 RCSB #