data_9KX # _chem_comp.id 9KX _chem_comp.name "(2S)-2-[(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-4,6-diene-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H38 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 2019-09-17 _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 410.589 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KX _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 5ZWI _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 9KX O1 O1 O 0 1 N N N 16.110 8.894 19.599 -4.978 -3.474 -0.870 O1 9KX 1 9KX C1 C1 C 0 1 N N R 14.714 8.756 19.434 -5.138 -2.077 -0.617 C1 9KX 2 9KX C2 C2 C 0 1 N N N 14.408 7.534 18.611 -6.393 -1.849 0.194 C2 9KX 3 9KX C3 C3 C 0 1 N N R 14.782 6.194 19.199 -6.704 -0.451 0.678 C3 9KX 4 9KX C4 C4 C 0 1 N N N 14.310 6.030 20.637 -5.503 0.068 1.479 C4 9KX 5 9KX C5 C5 C 0 1 N N N 14.287 7.325 21.451 -4.247 -0.160 0.668 C5 9KX 6 9KX C6 C6 C 0 1 N N N 14.484 7.296 22.741 -3.432 0.850 0.385 C6 9KX 7 9KX C7 C7 C 0 1 N N N 14.733 6.058 23.497 -2.153 0.595 -0.296 C7 9KX 8 9KX C8 C8 C 0 1 N N N 14.622 6.030 24.815 -1.292 1.589 -0.487 C8 9KX 9 9KX C9 C9 C 0 1 N N N 13.803 7.657 17.425 -7.197 -2.845 0.472 C9 9KX 10 9KX C10 C10 C 0 1 N N S 14.901 4.791 25.582 0.026 1.389 -1.174 C10 9KX 11 9KX C11 C11 C 0 1 N N R 13.815 4.516 26.556 1.103 1.844 -0.149 C11 9KX 12 9KX C12 C12 C 0 1 N N N 13.714 5.677 27.508 0.943 3.333 0.051 C12 9KX 13 9KX C13 C13 C 0 1 N N N 13.310 6.941 26.783 -0.394 3.563 0.775 C13 9KX 14 9KX C14 C14 C 0 1 N N N 14.258 7.237 25.624 -1.576 3.012 -0.030 C14 9KX 15 9KX C15 C15 C 0 1 N N N 15.139 3.456 24.870 0.454 -0.058 -1.434 C15 9KX 16 9KX C16 C16 C 0 1 N N N 14.792 2.410 25.876 2.000 0.056 -1.542 C16 9KX 17 9KX C17 C17 C 0 1 N N R 14.280 3.183 27.106 2.400 1.332 -0.757 C17 9KX 18 9KX C18 C18 C 0 1 N N N 12.498 4.362 25.835 0.858 1.137 1.186 C18 9KX 19 9KX C19 C19 C 0 1 N N S 13.242 2.444 27.956 3.403 0.987 0.345 C19 9KX 20 9KX C20 C20 C 0 1 N N N 13.910 1.467 28.919 3.813 2.264 1.081 C20 9KX 21 9KX O2 O2 O 0 1 N N N 12.664 0.789 26.380 4.962 0.645 -1.395 O2 9KX 22 9KX C21 C21 C 0 1 N N N 12.282 1.725 27.095 4.622 0.347 -0.268 C21 9KX 23 9KX C22 C22 C 0 1 N N N 10.855 2.145 27.227 5.367 -0.596 0.466 C22 9KX 24 9KX C23 C23 C 0 1 N N N 9.929 1.211 27.239 6.465 -1.172 -0.086 C23 9KX 25 9KX C24 C24 C 0 1 N N N 8.523 1.582 27.420 7.238 -2.150 0.675 C24 9KX 26 9KX C25 C25 C 0 1 N N N 7.558 0.685 27.209 8.319 -2.717 0.132 C25 9KX 27 9KX C26 C26 C 0 1 N N N 6.139 1.140 27.392 9.116 -3.726 0.917 C26 9KX 28 9KX O O3 O 0 1 N N N 14.199 5.152 18.393 -6.939 0.404 -0.443 O 9KX 29 9KX C C27 C 0 1 N N N 13.998 8.659 20.791 -3.937 -1.558 0.184 C 9KX 30 9KX H1 H1 H 0 1 N N N 16.293 9.667 20.119 -5.703 -3.869 -1.373 H1 9KX 31 9KX H2 H2 H 0 1 N N N 14.318 9.636 18.906 -5.207 -1.540 -1.563 H2 9KX 32 9KX H3 H3 H 0 1 N N N 15.878 6.099 19.182 -7.587 -0.472 1.316 H3 9KX 33 9KX H4 H4 H 0 1 N N N 13.290 5.618 20.619 -5.625 1.134 1.671 H4 9KX 34 9KX H5 H5 H 0 1 N N N 14.983 5.320 21.140 -5.431 -0.471 2.423 H5 9KX 35 9KX H6 H6 H 0 1 N N N 14.463 8.230 23.282 -3.708 1.859 0.655 H6 9KX 36 9KX H7 H7 H 0 1 N N N 15.011 5.159 22.968 -1.914 -0.400 -0.640 H7 9KX 37 9KX H8 H8 H 0 1 N N N 13.533 8.635 17.056 -8.092 -2.671 1.052 H8 9KX 38 9KX H9 H9 H 0 1 N N N 13.585 6.778 16.836 -6.966 -3.840 0.122 H9 9KX 39 9KX H10 H10 H 0 1 N N N 15.809 4.986 26.172 0.080 1.985 -2.085 H10 9KX 40 9KX H11 H11 H 0 1 N N N 12.961 5.447 28.276 1.763 3.715 0.659 H11 9KX 41 9KX H12 H12 H 0 1 N N N 14.691 5.835 27.988 0.933 3.837 -0.915 H12 9KX 42 9KX H13 H13 H 0 1 N N N 13.333 7.783 27.490 -0.362 3.069 1.746 H13 9KX 43 9KX H14 H14 H 0 1 N N N 12.290 6.819 26.390 -0.538 4.633 0.925 H14 9KX 44 9KX H15 H15 H 0 1 N N N 15.182 7.671 26.034 -1.744 3.643 -0.903 H15 9KX 45 9KX H16 H16 H 0 1 N N N 13.774 7.967 24.959 -2.470 3.018 0.594 H16 9KX 46 9KX H17 H17 H 0 1 N N N 14.492 3.370 23.985 0.170 -0.700 -0.599 H17 9KX 47 9KX H18 H18 H 0 1 N N N 16.192 3.364 24.565 0.027 -0.425 -2.367 H18 9KX 48 9KX H19 H19 H 0 1 N N N 14.008 1.745 25.485 2.472 -0.821 -1.096 H19 9KX 49 9KX H20 H20 H 0 1 N N N 15.681 1.816 26.137 2.297 0.150 -2.586 H20 9KX 50 9KX H21 H21 H 0 1 N N N 15.150 3.378 27.751 2.821 2.076 -1.433 H21 9KX 51 9KX H22 H22 H 0 1 N N N 11.701 4.159 26.565 1.021 0.066 1.066 H22 9KX 52 9KX H23 H23 H 0 1 N N N 12.268 5.289 25.290 1.546 1.528 1.936 H23 9KX 53 9KX H24 H24 H 0 1 N N N 12.565 3.526 25.124 -0.169 1.315 1.508 H24 9KX 54 9KX H25 H25 H 0 1 N N N 12.694 3.190 28.550 2.945 0.293 1.050 H25 9KX 55 9KX H26 H26 H 0 1 N N N 14.623 2.010 29.557 2.949 2.675 1.603 H26 9KX 56 9KX H27 H27 H 0 1 N N N 13.144 0.991 29.549 4.597 2.032 1.803 H27 9KX 57 9KX H28 H28 H 0 1 N N N 14.444 0.695 28.346 4.185 2.994 0.362 H28 9KX 58 9KX H29 H29 H 0 1 N N N 10.590 3.189 27.310 5.065 -0.861 1.469 H29 9KX 59 9KX H30 H30 H 0 1 N N N 10.204 0.174 27.116 6.768 -0.907 -1.089 H30 9KX 60 9KX H31 H31 H 0 1 N N N 8.267 2.586 27.725 6.936 -2.415 1.678 H31 9KX 61 9KX H32 H32 H 0 1 N N N 7.789 -0.329 26.918 8.621 -2.452 -0.871 H32 9KX 62 9KX H33 H33 H 0 1 N N N 5.456 0.303 27.186 9.955 -4.076 0.315 H33 9KX 63 9KX H34 H34 H 0 1 N N N 5.995 1.485 28.427 9.493 -3.262 1.829 H34 9KX 64 9KX H35 H35 H 0 1 N N N 5.926 1.966 26.697 8.478 -4.571 1.177 H35 9KX 65 9KX H36 H36 H 0 1 N N N 14.429 4.305 18.755 -7.677 0.126 -1.002 H36 9KX 66 9KX H37 H37 H 0 1 N N N 14.351 9.470 21.445 -3.757 -2.210 1.039 H37 9KX 67 9KX H38 H38 H 0 1 N N N 12.914 8.758 20.636 -3.053 -1.536 -0.455 H38 9KX 68 # # 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 9KX C9 C2 DOUB N N 1 9KX O C3 SING N N 2 9KX C2 C3 SING N N 3 9KX C2 C1 SING N N 4 9KX C3 C4 SING N N 5 9KX C1 O1 SING N N 6 9KX C1 C SING N N 7 9KX C4 C5 SING N N 8 9KX C C5 SING N N 9 9KX C5 C6 DOUB N N 10 9KX C6 C7 SING N N 11 9KX C7 C8 DOUB N E 12 9KX C8 C10 SING N N 13 9KX C8 C14 SING N N 14 9KX C15 C10 SING N N 15 9KX C15 C16 SING N N 16 9KX C10 C11 SING N N 17 9KX C14 C13 SING N N 18 9KX C18 C11 SING N N 19 9KX C16 C17 SING N N 20 9KX O2 C21 DOUB N N 21 9KX C11 C17 SING N N 22 9KX C11 C12 SING N N 23 9KX C13 C12 SING N N 24 9KX C21 C22 SING N N 25 9KX C21 C19 SING N N 26 9KX C17 C19 SING N N 27 9KX C25 C26 SING N N 28 9KX C25 C24 DOUB N E 29 9KX C22 C23 DOUB N E 30 9KX C23 C24 SING N N 31 9KX C19 C20 SING N N 32 9KX O1 H1 SING N N 33 9KX C1 H2 SING N N 34 9KX C3 H3 SING N N 35 9KX C4 H4 SING N N 36 9KX C4 H5 SING N N 37 9KX C6 H6 SING N N 38 9KX C7 H7 SING N N 39 9KX C9 H8 SING N N 40 9KX C9 H9 SING N N 41 9KX C10 H10 SING N N 42 9KX C12 H11 SING N N 43 9KX C12 H12 SING N N 44 9KX C13 H13 SING N N 45 9KX C13 H14 SING N N 46 9KX C14 H15 SING N N 47 9KX C14 H16 SING N N 48 9KX C15 H17 SING N N 49 9KX C15 H18 SING N N 50 9KX C16 H19 SING N N 51 9KX C16 H20 SING N N 52 9KX C17 H21 SING N N 53 9KX C18 H22 SING N N 54 9KX C18 H23 SING N N 55 9KX C18 H24 SING N N 56 9KX C19 H25 SING N N 57 9KX C20 H26 SING N N 58 9KX C20 H27 SING N N 59 9KX C20 H28 SING N N 60 9KX C22 H29 SING N N 61 9KX C23 H30 SING N N 62 9KX C24 H31 SING N N 63 9KX C25 H32 SING N N 64 9KX C26 H33 SING N N 65 9KX C26 H34 SING N N 66 9KX C26 H35 SING N N 67 9KX O H36 SING N N 68 9KX C H37 SING N N 69 9KX C H38 SING N N 70 # # 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 9KX SMILES ACDLabs 12.01 "OC\1CC(/CC(C/1=C)O)=C/C=C3/C2C(C(CC2)C(C)C(=O)\C=C\[C@H]=CC)(CCC3)C" 9KX InChI InChI 1.03 "InChI=1S/C27H38O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-7,10-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,10-7+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1" 9KX InChIKey InChI 1.03 NXEUFUPQFMVYDT-SVJWBRFGSA-N 9KX SMILES_CANONICAL CACTVS 3.385 "C/C=C/C=C/C(=O)[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" 9KX SMILES CACTVS 3.385 "CC=CC=CC(=O)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3" 9KX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/C=C/C(=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" 9KX SMILES "OpenEye OEToolkits" 2.0.6 "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 9KX "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4E,6E)-2-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]octa-4,6-dien-3-one" 9KX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{E},6~{E})-2-[(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]octa-4,6-dien-3-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 9KX "Create component" 2018-05-22 PDBJ 9KX "Modify name" 2018-07-05 PDBJ 9KX "Initial release" 2018-07-18 RCSB 9KX "Other modification" 2019-09-06 PDBJ 9KX "Other modification" 2019-09-17 PDBJ ##