data_9KR # _chem_comp.id 9KR _chem_comp.name "(E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H40 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-22 _chem_comp.pdbx_modified_date 2018-07-13 _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 412.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KR _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 5ZWF _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 9KR O2 O1 O 0 1 N N N 10.260 2.673 27.592 6.702 0.989 1.257 O2 9KR 1 9KR C23 C1 C 0 1 N N N 10.203 1.482 27.948 6.613 0.966 0.048 C23 9KR 2 9KR C24 C2 C 0 1 N N N 8.960 0.974 28.724 7.690 1.516 -0.775 C24 9KR 3 9KR C25 C3 C 0 1 N N N 9.189 -0.283 29.629 8.771 2.043 -0.196 C25 9KR 4 9KR C26 C4 C 0 1 N N N 7.859 -0.970 29.847 9.880 2.609 -1.043 C26 9KR 5 9KR C22 C5 C 0 1 N N N 11.367 0.563 27.585 5.396 0.366 -0.607 C22 9KR 6 9KR C20 C6 C 0 1 N N N 12.498 1.246 26.833 4.433 -0.138 0.470 C20 9KR 7 9KR C18 C7 C 0 1 N N R 12.851 2.488 27.615 3.198 -0.748 -0.195 C18 9KR 8 9KR C19 C8 C 0 1 N N N 13.341 1.998 28.980 3.606 -1.991 -0.987 C19 9KR 9 9KR C16 C9 C 0 1 N N R 13.922 3.354 26.962 2.181 -1.138 0.880 C16 9KR 10 9KR C15 C10 C 0 1 N N N 14.829 2.657 25.927 1.699 0.120 1.649 C15 9KR 11 9KR C14 C11 C 0 1 N N N 15.366 3.777 25.024 0.153 0.160 1.497 C14 9KR 12 9KR C9 C12 C 0 1 N N S 14.767 5.033 25.641 -0.199 -1.306 1.230 C9 9KR 13 9KR C10 C13 C 0 1 N N R 13.453 4.644 26.269 0.928 -1.714 0.238 C10 9KR 14 9KR C17 C14 C 0 1 N N N 12.402 4.396 25.171 0.689 -1.024 -1.107 C17 9KR 15 9KR C11 C15 C 0 1 N N N 13.056 5.779 27.201 0.843 -3.210 0.040 C11 9KR 16 9KR C12 C16 C 0 1 N N N 12.967 7.089 26.404 -0.461 -3.503 -0.720 C12 9KR 17 9KR C13 C17 C 0 1 N N N 14.271 7.450 25.656 -1.686 -3.005 0.043 C13 9KR 18 9KR C8 C18 C 0 1 N N N 14.613 6.260 24.816 -1.486 -1.569 0.507 C8 9KR 19 9KR C7 C19 C 0 1 N N N 14.779 6.268 23.489 -2.387 -0.618 0.289 C7 9KR 20 9KR C6 C20 C 0 1 N N N 14.563 7.471 22.689 -3.633 -0.935 -0.426 C6 9KR 21 9KR C5 C21 C 0 1 N N N 14.312 7.455 21.351 -4.487 0.034 -0.735 C5 9KR 22 9KR C C22 C 0 1 N N N 14.272 6.199 20.501 -5.831 -0.290 -1.346 C 9KR 23 9KR C4 C23 C 0 1 N N N 14.059 8.790 20.726 -4.134 1.481 -0.477 C4 9KR 24 9KR C3 C24 C 0 1 N N R 14.676 8.894 19.339 -5.235 2.106 0.390 C3 9KR 25 9KR O O2 O 0 1 N N N 16.096 8.976 19.343 -5.060 3.523 0.440 O 9KR 26 9KR C2 C25 C 0 1 N N N 14.334 7.697 18.527 -6.577 1.782 -0.227 C2 9KR 27 9KR C21 C26 C 0 1 N N N 13.765 7.849 17.354 -7.421 2.736 -0.532 C21 9KR 28 9KR C1 C27 C 0 1 N N R 14.720 6.359 19.054 -6.928 0.338 -0.477 C1 9KR 29 9KR O1 O3 O 0 1 N N N 14.212 5.304 18.205 -7.018 -0.357 0.768 O1 9KR 30 9KR H1 H1 H 0 1 N N N 7.997 1.457 28.645 7.611 1.496 -1.852 H1 9KR 31 9KR H3 H3 H 0 1 N N N 10.138 -0.606 30.031 8.850 2.063 0.881 H3 9KR 32 9KR H5 H5 H 0 1 N N N 8.003 -1.857 30.482 9.489 3.420 -1.658 H5 9KR 33 9KR H6 H6 H 0 1 N N N 7.164 -0.275 30.341 10.671 2.991 -0.399 H6 9KR 34 9KR H7 H7 H 0 1 N N N 7.442 -1.278 28.877 10.281 1.827 -1.687 H7 9KR 35 9KR H8 H8 H 0 1 N N N 10.979 -0.251 26.956 4.898 1.123 -1.213 H8 9KR 36 9KR H9 H9 H 0 1 N N N 11.777 0.144 28.516 5.698 -0.467 -1.242 H9 9KR 37 9KR H10 H10 H 0 1 N N N 13.369 0.577 26.770 4.931 -0.895 1.076 H10 9KR 38 9KR H11 H11 H 0 1 N N N 12.169 1.517 25.819 4.131 0.695 1.105 H11 9KR 39 9KR H12 H12 H 0 1 N N N 11.943 3.092 27.760 2.751 -0.018 -0.869 H12 9KR 40 9KR H13 H13 H 0 1 N N N 13.616 2.862 29.603 4.052 -2.721 -0.312 H13 9KR 41 9KR H14 H14 H 0 1 N N N 12.540 1.430 29.475 2.725 -2.426 -1.460 H14 9KR 42 9KR H15 H15 H 0 1 N N N 14.219 1.350 28.843 4.330 -1.713 -1.752 H15 9KR 43 9KR H16 H16 H 0 1 N N N 14.589 3.676 27.776 2.618 -1.859 1.570 H16 9KR 44 9KR H17 H17 H 0 1 N N N 14.250 1.932 25.336 1.970 0.042 2.702 H17 9KR 45 9KR H18 H18 H 0 1 N N N 15.659 2.140 26.431 2.142 1.016 1.214 H18 9KR 46 9KR H19 H19 H 0 1 N N N 15.025 3.645 23.986 -0.318 0.509 2.416 H19 9KR 47 9KR H20 H20 H 0 1 N N N 16.465 3.811 25.048 -0.136 0.786 0.652 H20 9KR 48 9KR H21 H21 H 0 1 N N N 15.432 5.304 26.474 -0.137 -1.890 2.148 H21 9KR 49 9KR H22 H22 H 0 1 N N N 11.446 4.113 25.635 0.816 0.052 -0.990 H22 9KR 50 9KR H23 H23 H 0 1 N N N 12.265 5.314 24.581 1.405 -1.397 -1.839 H23 9KR 51 9KR H24 H24 H 0 1 N N N 12.744 3.584 24.512 -0.324 -1.235 -1.448 H24 9KR 52 9KR H25 H25 H 0 1 N N N 12.078 5.557 27.653 1.697 -3.555 -0.543 H25 9KR 53 9KR H26 H26 H 0 1 N N N 13.811 5.883 27.994 0.829 -3.711 1.008 H26 9KR 54 9KR H27 H27 H 0 1 N N N 12.730 7.905 27.102 -0.424 -3.012 -1.693 H27 9KR 55 9KR H28 H28 H 0 1 N N N 12.158 6.992 25.665 -0.550 -4.580 -0.870 H28 9KR 56 9KR H29 H29 H 0 1 N N N 15.079 7.655 26.374 -2.559 -3.052 -0.609 H29 9KR 57 9KR H30 H30 H 0 1 N N N 14.114 8.333 25.020 -1.852 -3.642 0.911 H30 9KR 58 9KR H31 H31 H 0 1 N N N 15.082 5.357 22.994 -2.205 0.388 0.636 H31 9KR 59 9KR H32 H32 H 0 1 N N N 14.605 8.428 23.188 -3.853 -1.957 -0.700 H32 9KR 60 9KR H33 H33 H 0 1 N N N 13.236 5.830 20.494 -5.884 0.120 -2.355 H33 9KR 61 9KR H34 H34 H 0 1 N N N 14.924 5.451 20.975 -5.965 -1.371 -1.383 H34 9KR 62 9KR H35 H35 H 0 1 N N N 14.493 9.571 21.368 -3.180 1.537 0.047 H35 9KR 63 9KR H36 H36 H 0 1 N N N 12.973 8.944 20.644 -4.063 2.016 -1.424 H36 9KR 64 9KR H37 H37 H 0 1 N N N 14.259 9.784 18.845 -5.184 1.696 1.398 H37 9KR 65 9KR H38 H38 H 0 1 N N N 16.369 9.730 19.852 -5.723 3.983 0.972 H38 9KR 66 9KR H39 H39 H 0 1 N N N 13.548 8.840 16.984 -8.378 2.491 -0.967 H39 9KR 67 9KR H40 H40 H 0 1 N N N 13.514 6.983 16.759 -7.159 3.768 -0.348 H40 9KR 68 9KR H41 H41 H 0 1 N N N 15.819 6.304 19.047 -7.882 0.280 -1.002 H41 9KR 69 9KR H42 H42 H 0 1 N N N 14.469 4.461 18.559 -7.688 -0.002 1.369 H42 9KR 70 # 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 9KR C21 C2 DOUB N N 1 9KR O1 C1 SING N N 2 9KR C2 C1 SING N N 3 9KR C2 C3 SING N N 4 9KR C1 C SING N N 5 9KR C3 O SING N N 6 9KR C3 C4 SING N N 7 9KR C C5 SING N N 8 9KR C4 C5 SING N N 9 9KR C5 C6 DOUB N N 10 9KR C6 C7 SING N N 11 9KR C7 C8 DOUB N E 12 9KR C8 C9 SING N N 13 9KR C8 C13 SING N N 14 9KR C14 C9 SING N N 15 9KR C14 C15 SING N N 16 9KR C17 C10 SING N N 17 9KR C9 C10 SING N N 18 9KR C13 C12 SING N N 19 9KR C15 C16 SING N N 20 9KR C10 C16 SING N N 21 9KR C10 C11 SING N N 22 9KR C12 C11 SING N N 23 9KR C20 C22 SING N N 24 9KR C20 C18 SING N N 25 9KR C16 C18 SING N N 26 9KR C22 C23 SING N N 27 9KR O2 C23 DOUB N N 28 9KR C18 C19 SING N N 29 9KR C23 C24 SING N N 30 9KR C24 C25 DOUB N E 31 9KR C25 C26 SING N N 32 9KR C24 H1 SING N N 33 9KR C25 H3 SING N N 34 9KR C26 H5 SING N N 35 9KR C26 H6 SING N N 36 9KR C26 H7 SING N N 37 9KR C22 H8 SING N N 38 9KR C22 H9 SING N N 39 9KR C20 H10 SING N N 40 9KR C20 H11 SING N N 41 9KR C18 H12 SING N N 42 9KR C19 H13 SING N N 43 9KR C19 H14 SING N N 44 9KR C19 H15 SING N N 45 9KR C16 H16 SING N N 46 9KR C15 H17 SING N N 47 9KR C15 H18 SING N N 48 9KR C14 H19 SING N N 49 9KR C14 H20 SING N N 50 9KR C9 H21 SING N N 51 9KR C17 H22 SING N N 52 9KR C17 H23 SING N N 53 9KR C17 H24 SING N N 54 9KR C11 H25 SING N N 55 9KR C11 H26 SING N N 56 9KR C12 H27 SING N N 57 9KR C12 H28 SING N N 58 9KR C13 H29 SING N N 59 9KR C13 H30 SING N N 60 9KR C7 H31 SING N N 61 9KR C6 H32 SING N N 62 9KR C H33 SING N N 63 9KR C H34 SING N N 64 9KR C4 H35 SING N N 65 9KR C4 H36 SING N N 66 9KR C3 H37 SING N N 67 9KR O H38 SING N N 68 9KR C21 H39 SING N N 69 9KR C21 H40 SING N N 70 9KR C1 H41 SING N N 71 9KR O1 H42 SING N N 72 # 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 9KR SMILES ACDLabs 12.01 "O=C(\C=C\C)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(\C(C3)O)=C)O)C" 9KR InChI InChI 1.03 "InChI=1S/C27H40O3/c1-5-7-22(28)12-9-18(2)23-13-14-24-21(8-6-15-27(23,24)4)11-10-20-16-25(29)19(3)26(30)17-20/h5,7,10-11,18,23-26,29-30H,3,6,8-9,12-17H2,1-2,4H3/b7-5+,21-11+/t18-,23-,24+,25-,26-,27-/m1/s1" 9KR InChIKey InChI 1.03 VGMKRRGYTONKLW-FOWSJJJVSA-N 9KR SMILES_CANONICAL CACTVS 3.385 "C/C=C/C(=O)CC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C(=C)[C@H](O)C\3" 9KR SMILES CACTVS 3.385 "CC=CC(=O)CC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3" 9KR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/C(=O)CC[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" 9KR SMILES "OpenEye OEToolkits" 2.0.6 "CC=CC(=O)CCC(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 9KR "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,7R)-7-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-2-en-4-one" 9KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E},7~{R})-7-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]oct-2-en-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9KR "Create component" 2018-05-22 PDBJ 9KR "Initial release" 2018-07-18 RCSB #