data_9K0 # _chem_comp.id 9K0 _chem_comp.name "(6R)-6-[(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]hept-1-en-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H38 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-17 _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 398.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9K0 _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 5ZWE _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 9K0 O2 O1 O 0 1 N N N 10.395 3.279 26.646 7.012 1.479 1.017 O2 9K0 1 9K0 C23 C1 C 0 1 N N N 10.416 2.259 27.310 6.902 1.390 -0.188 C23 9K0 2 9K0 C24 C2 C 0 1 N N N 9.633 2.218 28.605 7.935 1.947 -1.060 C24 9K0 3 9K0 C25 C3 C 0 1 N N N 9.370 0.763 28.975 8.999 2.554 -0.530 C25 9K0 4 9K0 C22 C4 C 0 1 N N N 11.215 1.060 26.824 5.703 0.699 -0.786 C22 9K0 5 9K0 C20 C5 C 0 1 N N N 12.634 1.438 26.426 4.787 0.206 0.336 C20 9K0 6 9K0 C18 C6 C 0 1 N N R 13.265 2.346 27.466 3.570 -0.496 -0.272 C18 9K0 7 9K0 C19 C7 C 0 1 N N N 13.849 1.544 28.619 4.024 -1.758 -1.008 C19 9K0 8 9K0 C16 C8 C 0 1 N N R 14.301 3.276 26.853 2.593 -0.878 0.842 C16 9K0 9 9K0 C15 C9 C 0 1 N N N 15.113 2.663 25.709 2.065 0.394 1.556 C15 9K0 10 9K0 C14 C10 C 0 1 N N N 15.468 3.820 24.771 0.516 0.351 1.434 C14 9K0 11 9K0 C9 C11 C 0 1 N N S 14.926 5.037 25.501 0.232 -1.141 1.250 C9 9K0 12 9K0 C10 C12 C 0 1 N N R 13.719 4.540 26.247 1.359 -1.546 0.256 C10 9K0 13 9K0 C17 C13 C 0 1 N N N 12.597 4.206 25.276 1.062 -0.939 -1.116 C17 9K0 14 9K0 C11 C14 C 0 1 N N N 13.274 5.619 27.214 1.343 -3.052 0.137 C11 9K0 15 9K0 C12 C15 C 0 1 N N N 12.810 6.829 26.410 0.042 -3.447 -0.581 C12 9K0 16 9K0 C13 C16 C 0 1 N N N 13.870 7.369 25.447 -1.193 -2.969 0.181 C13 9K0 17 9K0 C8 C17 C 0 1 N N N 14.585 6.257 24.718 -1.054 -1.503 0.568 C8 9K0 18 9K0 C7 C18 C 0 1 N N N 14.916 6.373 23.426 -2.004 -0.608 0.319 C7 9K0 19 9K0 C6 C19 C 0 1 N N N 14.589 7.590 22.692 -3.245 -1.021 -0.355 C6 9K0 20 9K0 C5 C20 C 0 1 N N N 14.316 7.560 21.385 -4.150 -0.110 -0.696 C5 9K0 21 9K0 C C21 C 0 1 N N N 13.986 8.846 20.662 -5.488 -0.530 -1.262 C 9K0 22 9K0 C4 C22 C 0 1 N N N 14.315 6.247 20.628 -3.863 1.363 -0.519 C4 9K0 23 9K0 C3 C23 C 0 1 N N R 14.775 6.355 19.171 -4.978 1.980 0.336 C3 9K0 24 9K0 O O2 O 0 1 N N N 14.248 5.248 18.440 -4.868 3.404 0.313 O 9K0 25 9K0 C2 C24 C 0 1 N N N 14.327 7.639 18.539 -6.313 1.561 -0.236 C2 9K0 26 9K0 C21 C25 C 0 1 N N N 13.682 7.673 17.388 -7.205 2.459 -0.573 C21 9K0 27 9K0 C1 C26 C 0 1 N N R 14.637 8.896 19.282 -6.598 0.091 -0.405 C1 9K0 28 9K0 O1 O3 O 0 1 N N N 16.053 8.978 19.427 -6.633 -0.542 0.876 O1 9K0 29 9K0 H1 H1 H 0 1 N N N 9.313 3.079 29.174 7.838 1.867 -2.132 H1 9K0 30 9K0 H3 H3 H 0 1 N N N 8.821 0.525 29.874 9.762 2.966 -1.174 H3 9K0 31 9K0 H4 H4 H 0 1 N N N 9.733 -0.030 28.338 9.097 2.634 0.543 H4 9K0 32 9K0 H6 H6 H 0 1 N N N 10.706 0.625 25.951 5.159 1.399 -1.419 H6 9K0 33 9K0 H7 H7 H 0 1 N N N 11.260 0.314 27.631 6.035 -0.150 -1.384 H7 9K0 34 9K0 H8 H8 H 0 1 N N N 13.238 0.523 26.333 5.331 -0.494 0.969 H8 9K0 35 9K0 H9 H9 H 0 1 N N N 12.609 1.961 25.459 4.455 1.055 0.934 H9 9K0 36 9K0 H10 H10 H 0 1 N N N 12.464 2.976 27.879 3.076 0.176 -0.973 H10 9K0 37 9K0 H11 H11 H 0 1 N N N 14.297 2.230 29.353 3.157 -2.258 -1.440 H11 9K0 38 9K0 H12 H12 H 0 1 N N N 13.051 0.961 29.102 4.720 -1.486 -1.801 H12 9K0 39 9K0 H13 H13 H 0 1 N N N 14.621 0.861 28.236 4.518 -2.430 -0.306 H13 9K0 40 9K0 H14 H14 H 0 1 N N N 15.004 3.571 27.646 3.078 -1.541 1.559 H14 9K0 41 9K0 H15 H15 H 0 1 N N N 14.513 1.910 25.176 2.359 0.383 2.605 H15 9K0 42 9K0 H16 H16 H 0 1 N N N 16.028 2.194 26.099 2.456 1.286 1.067 H16 9K0 43 9K0 H17 H17 H 0 1 N N N 14.981 3.698 23.792 0.045 0.724 2.344 H17 9K0 44 9K0 H18 H18 H 0 1 N N N 16.557 3.896 24.632 0.182 0.918 0.565 H18 9K0 45 9K0 H19 H19 H 0 1 N N N 15.677 5.326 26.251 0.338 -1.674 2.195 H19 9K0 46 9K0 H20 H20 H 0 1 N N N 11.722 3.844 25.836 1.138 0.147 -1.058 H20 9K0 47 9K0 H21 H21 H 0 1 N N N 12.322 5.108 24.709 1.782 -1.315 -1.844 H21 9K0 48 9K0 H22 H22 H 0 1 N N N 12.935 3.424 24.580 0.054 -1.216 -1.426 H22 9K0 49 9K0 H23 H23 H 0 1 N N N 12.445 5.244 27.832 2.203 -3.386 -0.445 H23 9K0 50 9K0 H24 H24 H 0 1 N N N 14.115 5.905 27.863 1.371 -3.503 1.129 H24 9K0 51 9K0 H25 H25 H 0 1 N N N 12.539 7.630 27.113 0.037 -3.006 -1.577 H25 9K0 52 9K0 H26 H26 H 0 1 N N N 11.925 6.539 25.825 0.002 -4.533 -0.673 H26 9K0 53 9K0 H27 H27 H 0 1 N N N 14.607 7.951 26.019 -2.073 -3.092 -0.449 H27 9K0 54 9K0 H28 H28 H 0 1 N N N 13.381 8.022 24.709 -1.312 -3.567 1.084 H28 9K0 55 9K0 H29 H29 H 0 1 N N N 15.427 5.563 22.926 -1.865 0.422 0.610 H29 9K0 56 9K0 H30 H30 H 0 1 N N N 14.567 8.534 23.216 -3.421 -2.065 -0.571 H30 9K0 57 9K0 H31 H31 H 0 1 N N N 14.349 9.695 21.259 -5.577 -0.176 -2.289 H31 9K0 58 9K0 H32 H32 H 0 1 N N N 12.895 8.920 20.545 -5.570 -1.616 -1.241 H32 9K0 59 9K0 H33 H33 H 0 1 N N N 13.291 5.846 20.636 -2.904 1.492 -0.018 H33 9K0 60 9K0 H34 H34 H 0 1 N N N 14.986 5.549 21.150 -3.835 1.850 -1.494 H34 9K0 61 9K0 H35 H35 H 0 1 N N N 15.874 6.319 19.154 -4.891 1.623 1.363 H35 9K0 62 9K0 H36 H36 H 0 1 N N N 14.534 4.437 18.843 -5.543 3.859 0.835 H36 9K0 63 9K0 H37 H37 H 0 1 N N N 13.371 8.619 16.971 -6.990 3.509 -0.442 H37 9K0 64 9K0 H38 H38 H 0 1 N N N 13.465 6.754 16.863 -8.156 2.149 -0.981 H38 9K0 65 9K0 H39 H39 H 0 1 N N N 14.250 9.763 18.727 -7.559 -0.040 -0.904 H39 9K0 66 9K0 H40 H40 H 0 1 N N N 16.278 9.772 19.898 -7.308 -0.188 1.471 H40 9K0 67 # 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 9K0 C21 C2 DOUB N N 1 9K0 O C3 SING N N 2 9K0 C2 C3 SING N N 3 9K0 C2 C1 SING N N 4 9K0 C3 C4 SING N N 5 9K0 C1 O1 SING N N 6 9K0 C1 C SING N N 7 9K0 C4 C5 SING N N 8 9K0 C C5 SING N N 9 9K0 C5 C6 DOUB N N 10 9K0 C6 C7 SING N N 11 9K0 C7 C8 DOUB N E 12 9K0 C8 C13 SING N N 13 9K0 C8 C9 SING N N 14 9K0 C14 C9 SING N N 15 9K0 C14 C15 SING N N 16 9K0 C17 C10 SING N N 17 9K0 C13 C12 SING N N 18 9K0 C9 C10 SING N N 19 9K0 C15 C16 SING N N 20 9K0 C10 C16 SING N N 21 9K0 C10 C11 SING N N 22 9K0 C12 C11 SING N N 23 9K0 C20 C22 SING N N 24 9K0 C20 C18 SING N N 25 9K0 O2 C23 DOUB N N 26 9K0 C22 C23 SING N N 27 9K0 C16 C18 SING N N 28 9K0 C23 C24 SING N N 29 9K0 C18 C19 SING N N 30 9K0 C24 C25 DOUB N N 31 9K0 C24 H1 SING N N 32 9K0 C25 H3 SING N N 33 9K0 C25 H4 SING N N 34 9K0 C22 H6 SING N N 35 9K0 C22 H7 SING N N 36 9K0 C20 H8 SING N N 37 9K0 C20 H9 SING N N 38 9K0 C18 H10 SING N N 39 9K0 C19 H11 SING N N 40 9K0 C19 H12 SING N N 41 9K0 C19 H13 SING N N 42 9K0 C16 H14 SING N N 43 9K0 C15 H15 SING N N 44 9K0 C15 H16 SING N N 45 9K0 C14 H17 SING N N 46 9K0 C14 H18 SING N N 47 9K0 C9 H19 SING N N 48 9K0 C17 H20 SING N N 49 9K0 C17 H21 SING N N 50 9K0 C17 H22 SING N N 51 9K0 C11 H23 SING N N 52 9K0 C11 H24 SING N N 53 9K0 C12 H25 SING N N 54 9K0 C12 H26 SING N N 55 9K0 C13 H27 SING N N 56 9K0 C13 H28 SING N N 57 9K0 C7 H29 SING N N 58 9K0 C6 H30 SING N N 59 9K0 C H31 SING N N 60 9K0 C H32 SING N N 61 9K0 C4 H33 SING N N 62 9K0 C4 H34 SING N N 63 9K0 C3 H35 SING N N 64 9K0 O H36 SING N N 65 9K0 C21 H37 SING N N 66 9K0 C21 H38 SING N N 67 9K0 C1 H39 SING N N 68 9K0 O1 H40 SING N N 69 # 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 9K0 SMILES ACDLabs 12.01 "O=C(\C=C)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(\C(C3)O)=C)O)C" 9K0 InChI InChI 1.03 "InChI=1S/C26H38O3/c1-5-21(27)11-8-17(2)22-12-13-23-20(7-6-14-26(22,23)4)10-9-19-15-24(28)18(3)25(29)16-19/h5,9-10,17,22-25,28-29H,1,3,6-8,11-16H2,2,4H3/b20-10+/t17-,22-,23+,24-,25-,26-/m1/s1" 9K0 InChIKey InChI 1.03 XVGVVMUDYCUDFM-VMKNJNNYSA-N 9K0 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC(=O)C=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" 9K0 SMILES CACTVS 3.385 "C[CH](CCC(=O)C=C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3" 9K0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CCC(=O)C=C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C" 9K0 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCC(=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 9K0 "SYSTEMATIC NAME" ACDLabs 12.01 "(6R)-6-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]hept-1-en-3-one" 9K0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{R})-6-[(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]hept-1-en-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 9K0 "Create component" 2018-05-17 PDBJ 9K0 "Initial release" 2018-07-18 RCSB #