data_YA2 # _chem_comp.id YA2 _chem_comp.name "(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-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 "C32 H54 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-02 _chem_comp.pdbx_modified_date 2014-06-06 _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 486.769 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YA2 _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 3WT7 _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 YA2 O31 O31 O 0 1 N N N 2.166 -0.610 59.218 4.512 -0.714 2.469 O31 YA2 1 YA2 C26 C26 C 0 1 N N N 2.642 0.133 58.125 5.425 -0.843 1.377 C26 YA2 2 YA2 C29 C29 C 0 1 N N N 2.890 -0.900 57.022 6.386 0.347 1.373 C29 YA2 3 YA2 C30 C30 C 0 1 N N N 1.627 -1.602 56.591 7.345 0.225 0.186 C30 YA2 4 YA2 C27 C27 C 0 1 N N N 1.520 1.149 57.786 6.221 -2.141 1.528 C27 YA2 5 YA2 C28 C28 C 0 1 N N N 1.851 1.907 56.517 6.984 -2.120 2.854 C28 YA2 6 YA2 C25 C25 C 0 1 N N N 4.000 0.788 58.493 4.645 -0.873 0.061 C25 YA2 7 YA2 C20 C20 C 0 1 N N R 3.835 1.793 59.635 3.781 0.385 -0.048 C20 YA2 8 YA2 C21 C21 C 0 1 N N N 4.622 1.322 60.881 4.614 1.527 -0.633 C21 YA2 9 YA2 C22 C22 C 0 1 N N N 4.021 1.957 62.123 3.784 2.812 -0.642 C22 YA2 10 YA2 C23 C23 C 0 1 N N N 4.794 1.504 63.363 4.580 3.929 -1.320 C23 YA2 11 YA2 C24 C24 C 0 1 N N N 4.270 2.226 64.584 3.749 5.214 -1.329 C24 YA2 12 YA2 C18 C18 C 0 1 N N R 4.115 3.231 59.169 2.586 0.105 -0.962 C18 YA2 13 YA2 C19 C19 C 0 1 N N N 2.980 4.085 59.670 3.086 -0.432 -2.305 C19 YA2 14 YA2 C17 C17 C 0 1 N N R 5.514 3.746 59.551 1.674 -0.933 -0.306 C17 YA2 15 YA2 C16 C16 C 0 1 N N N 6.635 2.921 58.860 1.205 -0.434 1.086 C16 YA2 16 YA2 C15 C15 C 0 1 N N N 7.772 3.901 58.509 -0.350 -0.435 1.048 C15 YA2 17 YA2 C13 C13 C 0 1 N N R 5.836 5.200 59.179 0.399 -1.104 -1.117 C13 YA2 18 YA2 C14 C14 C 0 1 N N S 7.351 5.219 59.221 -0.661 -1.467 -0.038 C14 YA2 19 YA2 C35 C35 C 0 1 N N N 5.315 5.506 57.741 0.027 0.234 -1.758 C35 YA2 20 YA2 C12 C12 C 0 1 N N N 5.385 6.263 60.138 0.359 -2.181 -2.177 C12 YA2 21 YA2 C11 C11 C 0 1 N N N 5.794 7.645 59.629 -0.988 -2.060 -2.909 C11 YA2 22 YA2 C10 C10 C 0 1 N N N 7.287 7.765 59.368 -2.169 -2.221 -1.954 C10 YA2 23 YA2 C9 C9 C 0 1 N N N 7.845 6.508 58.669 -1.990 -1.344 -0.722 C9 YA2 24 YA2 C8 C8 C 0 1 N N N 8.708 6.539 57.640 -2.943 -0.528 -0.286 C8 YA2 25 YA2 C7 C7 C 0 1 N N N 9.148 7.808 57.079 -4.228 -0.449 -0.998 C7 YA2 26 YA2 C1 C1 C 0 1 N N N 9.789 7.910 55.897 -5.215 0.292 -0.507 C1 YA2 27 YA2 C2 C2 C 0 1 N N N 10.154 9.275 55.350 -6.578 0.288 -1.162 C2 YA2 28 YA2 C6 C6 C 0 1 N N N 10.144 6.652 55.124 -4.998 1.149 0.719 C6 YA2 29 YA2 C5 C5 C 0 1 N N R 11.528 6.730 54.481 -6.050 0.774 1.770 C5 YA2 30 YA2 O33 O33 O 0 1 N N N 11.703 5.613 53.532 -6.027 1.728 2.834 O33 YA2 31 YA2 C4 C4 C 0 1 N N N 11.689 8.062 53.835 -7.411 0.775 1.112 C4 YA2 32 YA2 C32 C32 C 0 1 N N N 11.993 8.126 52.574 -8.385 1.505 1.597 C32 YA2 33 YA2 C3 C3 C 0 1 N N R 11.508 9.313 54.648 -7.627 -0.085 -0.106 C3 YA2 34 YA2 O34 O34 O 0 1 N N N 12.595 9.429 55.592 -7.489 -1.462 0.249 O34 YA2 35 YA2 H1 H1 H 0 1 N N N 1.990 -0.026 59.946 3.872 -1.436 2.534 H1 YA2 36 YA2 H2 H2 H 0 1 N N N 3.601 -1.652 57.396 5.818 1.273 1.287 H2 YA2 37 YA2 H3 H3 H 0 1 N N N 3.323 -0.388 56.150 6.957 0.357 2.302 H3 YA2 38 YA2 H4 H4 H 0 1 N N N 1.863 -2.330 55.800 7.968 1.117 0.130 H4 YA2 39 YA2 H5 H5 H 0 1 N N N 1.187 -2.126 57.452 7.977 -0.653 0.319 H5 YA2 40 YA2 H6 H6 H 0 1 N N N 0.910 -0.862 56.206 6.771 0.124 -0.735 H6 YA2 41 YA2 H7 H7 H 0 1 N N N 1.416 1.863 58.616 5.537 -2.990 1.516 H7 YA2 42 YA2 H8 H8 H 0 1 N N N 0.573 0.608 57.647 6.928 -2.231 0.703 H8 YA2 43 YA2 H9 H9 H 0 1 N N N 1.044 2.621 56.295 7.614 -1.231 2.897 H9 YA2 44 YA2 H10 H10 H 0 1 N N N 2.796 2.453 56.652 6.275 -2.103 3.681 H10 YA2 45 YA2 H11 H11 H 0 1 N N N 1.953 1.198 55.682 7.608 -3.010 2.928 H11 YA2 46 YA2 H12 H12 H 0 1 N N N 4.705 0.003 58.804 5.344 -0.908 -0.775 H12 YA2 47 YA2 H13 H13 H 0 1 N N N 4.398 1.309 57.610 4.006 -1.756 0.038 H13 YA2 48 YA2 H14 H14 H 0 1 N N N 2.772 1.765 59.918 3.423 0.667 0.942 H14 YA2 49 YA2 H15 H15 H 0 1 N N N 4.561 0.227 60.962 5.506 1.675 -0.024 H15 YA2 50 YA2 H16 H16 H 0 1 N N N 5.675 1.625 60.786 4.908 1.277 -1.653 H16 YA2 51 YA2 H17 H17 H 0 1 N N N 4.078 3.052 62.037 2.857 2.642 -1.191 H17 YA2 52 YA2 H18 H18 H 0 1 N N N 2.969 1.651 62.217 3.552 3.102 0.382 H18 YA2 53 YA2 H19 H19 H 0 1 N N N 4.667 0.420 63.497 5.506 4.099 -0.772 H19 YA2 54 YA2 H20 H20 H 0 1 N N N 5.862 1.734 63.232 4.812 3.639 -2.345 H20 YA2 55 YA2 H21 H21 H 0 1 N N N 4.829 1.897 65.473 4.316 6.010 -1.812 H21 YA2 56 YA2 H22 H22 H 0 1 N N N 4.397 3.311 64.451 2.823 5.044 -1.877 H22 YA2 57 YA2 H23 H23 H 0 1 N N N 3.203 1.996 64.716 3.517 5.503 -0.304 H23 YA2 58 YA2 H24 H24 H 0 1 N N N 4.063 3.228 58.070 2.029 1.028 -1.125 H24 YA2 59 YA2 H25 H25 H 0 1 N N N 2.022 3.646 59.353 3.644 -1.354 -2.143 H25 YA2 60 YA2 H26 H26 H 0 1 N N N 3.015 4.134 60.768 2.235 -0.631 -2.956 H26 YA2 61 YA2 H27 H27 H 0 1 N N N 3.073 5.099 59.255 3.736 0.308 -2.773 H27 YA2 62 YA2 H28 H28 H 0 1 N N N 5.634 3.636 60.639 2.194 -1.887 -0.211 H28 YA2 63 YA2 H29 H29 H 0 1 N N N 6.247 2.451 57.945 1.561 -1.109 1.865 H29 YA2 64 YA2 H30 H30 H 0 1 N N N 7.006 2.143 59.543 1.575 0.575 1.267 H30 YA2 65 YA2 H31 H31 H 0 1 N N N 8.736 3.538 58.893 -0.759 -0.749 2.009 H31 YA2 66 YA2 H32 H32 H 0 1 N N N 7.843 4.047 57.421 -0.730 0.548 0.768 H32 YA2 67 YA2 H33 H33 H 0 1 N N N 7.666 5.146 60.272 -0.504 -2.479 0.336 H33 YA2 68 YA2 H34 H34 H 0 1 N N N 4.215 5.486 57.737 0.123 1.030 -1.020 H34 YA2 69 YA2 H35 H35 H 0 1 N N N 5.665 6.501 57.428 0.695 0.434 -2.596 H35 YA2 70 YA2 H36 H36 H 0 1 N N N 5.698 4.747 57.043 -1.002 0.192 -2.115 H36 YA2 71 YA2 H37 H37 H 0 1 N N N 4.290 6.222 60.237 1.178 -2.036 -2.882 H37 YA2 72 YA2 H38 H38 H 0 1 N N N 5.848 6.086 61.120 0.441 -3.162 -1.711 H38 YA2 73 YA2 H39 H39 H 0 1 N N N 5.509 8.394 60.382 -1.047 -1.082 -3.386 H39 YA2 74 YA2 H40 H40 H 0 1 N N N 5.257 7.846 58.690 -1.046 -2.832 -3.676 H40 YA2 75 YA2 H41 H41 H 0 1 N N N 7.807 7.900 60.328 -3.087 -1.936 -2.467 H41 YA2 76 YA2 H42 H42 H 0 1 N N N 7.468 8.640 58.726 -2.240 -3.263 -1.643 H42 YA2 77 YA2 H43 H43 H 0 1 N N N 9.079 5.613 57.225 -2.775 0.078 0.593 H43 YA2 78 YA2 H44 H44 H 0 1 N N N 8.952 8.712 57.637 -4.368 -0.993 -1.921 H44 YA2 79 YA2 H45 H45 H 0 1 N N N 10.176 9.989 56.186 -6.796 1.279 -1.560 H45 YA2 80 YA2 H46 H46 H 0 1 N N N 9.381 9.578 54.629 -6.594 -0.443 -1.970 H46 YA2 81 YA2 H47 H47 H 0 1 N N N 9.395 6.502 54.332 -4.000 0.968 1.119 H47 YA2 82 YA2 H48 H48 H 0 1 N N N 10.124 5.796 55.815 -5.101 2.201 0.453 H48 YA2 83 YA2 H49 H49 H 0 1 N N N 12.280 6.636 55.279 -5.835 -0.219 2.165 H49 YA2 84 YA2 H50 H50 H 0 1 N N N 11.591 4.788 53.989 -6.669 1.552 3.535 H50 YA2 85 YA2 H51 H51 H 0 1 N N N 12.119 9.087 52.097 -8.219 2.114 2.473 H51 YA2 86 YA2 H52 H52 H 0 1 N N N 12.120 7.219 52.002 -9.354 1.498 1.119 H52 YA2 87 YA2 H53 H53 H 0 1 N N N 11.521 10.178 53.968 -8.624 0.094 -0.508 H53 YA2 88 YA2 H54 H54 H 0 1 N N N 12.484 10.219 56.108 -8.118 -1.760 0.921 H54 YA2 89 # 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 YA2 C32 C4 DOUB N N 1 YA2 O33 C5 SING N N 2 YA2 C4 C5 SING N N 3 YA2 C4 C3 SING N N 4 YA2 C5 C6 SING N N 5 YA2 C3 C2 SING N N 6 YA2 C3 O34 SING N N 7 YA2 C6 C1 SING N N 8 YA2 C2 C1 SING N N 9 YA2 C1 C7 DOUB N N 10 YA2 C28 C27 SING N N 11 YA2 C30 C29 SING N N 12 YA2 C29 C26 SING N N 13 YA2 C7 C8 SING N N 14 YA2 C8 C9 DOUB N E 15 YA2 C35 C13 SING N N 16 YA2 C27 C26 SING N N 17 YA2 C26 C25 SING N N 18 YA2 C26 O31 SING N N 19 YA2 C25 C20 SING N N 20 YA2 C15 C16 SING N N 21 YA2 C15 C14 SING N N 22 YA2 C9 C14 SING N N 23 YA2 C9 C10 SING N N 24 YA2 C16 C17 SING N N 25 YA2 C18 C17 SING N N 26 YA2 C18 C20 SING N N 27 YA2 C18 C19 SING N N 28 YA2 C13 C14 SING N N 29 YA2 C13 C17 SING N N 30 YA2 C13 C12 SING N N 31 YA2 C10 C11 SING N N 32 YA2 C11 C12 SING N N 33 YA2 C20 C21 SING N N 34 YA2 C21 C22 SING N N 35 YA2 C22 C23 SING N N 36 YA2 C23 C24 SING N N 37 YA2 O31 H1 SING N N 38 YA2 C29 H2 SING N N 39 YA2 C29 H3 SING N N 40 YA2 C30 H4 SING N N 41 YA2 C30 H5 SING N N 42 YA2 C30 H6 SING N N 43 YA2 C27 H7 SING N N 44 YA2 C27 H8 SING N N 45 YA2 C28 H9 SING N N 46 YA2 C28 H10 SING N N 47 YA2 C28 H11 SING N N 48 YA2 C25 H12 SING N N 49 YA2 C25 H13 SING N N 50 YA2 C20 H14 SING N N 51 YA2 C21 H15 SING N N 52 YA2 C21 H16 SING N N 53 YA2 C22 H17 SING N N 54 YA2 C22 H18 SING N N 55 YA2 C23 H19 SING N N 56 YA2 C23 H20 SING N N 57 YA2 C24 H21 SING N N 58 YA2 C24 H22 SING N N 59 YA2 C24 H23 SING N N 60 YA2 C18 H24 SING N N 61 YA2 C19 H25 SING N N 62 YA2 C19 H26 SING N N 63 YA2 C19 H27 SING N N 64 YA2 C17 H28 SING N N 65 YA2 C16 H29 SING N N 66 YA2 C16 H30 SING N N 67 YA2 C15 H31 SING N N 68 YA2 C15 H32 SING N N 69 YA2 C14 H33 SING N N 70 YA2 C35 H34 SING N N 71 YA2 C35 H35 SING N N 72 YA2 C35 H36 SING N N 73 YA2 C12 H37 SING N N 74 YA2 C12 H38 SING N N 75 YA2 C11 H39 SING N N 76 YA2 C11 H40 SING N N 77 YA2 C10 H41 SING N N 78 YA2 C10 H42 SING N N 79 YA2 C8 H43 SING N N 80 YA2 C7 H44 SING N N 81 YA2 C2 H45 SING N N 82 YA2 C2 H46 SING N N 83 YA2 C6 H47 SING N N 84 YA2 C6 H48 SING N N 85 YA2 C5 H49 SING N N 86 YA2 O33 H50 SING N N 87 YA2 C32 H51 SING N N 88 YA2 C32 H52 SING N N 89 YA2 C3 H53 SING N N 90 YA2 O34 H54 SING N N 91 # 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 YA2 SMILES ACDLabs 12.01 "OC3C(=C)\C(O)C/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3" YA2 InChI InChI 1.03 "InChI=1S/C32H54O3/c1-7-10-12-26(21-32(35,8-2)9-3)22(4)27-16-17-28-25(13-11-18-31(27,28)6)15-14-24-19-29(33)23(5)30(34)20-24/h14-15,22,26-30,33-35H,5,7-13,16-21H2,1-4,6H3/b25-15+/t22-,26-,27-,28+,29-,30-,31-/m1/s1" YA2 InChIKey InChI 1.03 OILLQCLQUXHGBN-ZVBNMKQKSA-N YA2 SMILES_CANONICAL CACTVS 3.385 "CCCC[C@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3" YA2 SMILES CACTVS 3.385 "CCCC[CH](CC(O)(CC)CC)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3" YA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@H](CC(CC)(CC)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C" YA2 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC(CC(CC)(CC)O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)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 YA2 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol" YA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3R)-3-butyl-5-ethyl-5-oxidanyl-heptan-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 YA2 "Create component" 2014-05-02 PDBJ YA2 "Initial release" 2014-06-11 RCSB #