data_9N9 # _chem_comp.id 9N9 _chem_comp.name "(E,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-6-en-4-yn-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H36 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-05 _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 408.573 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9N9 _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 5ZWH _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 9N9 C8 C1 C 0 1 N N N 14.928 6.190 24.754 1.243 1.634 0.375 C8 9N9 1 9N9 C5 C2 C 0 1 N N N 14.721 7.370 21.263 4.155 -0.232 -0.705 C5 9N9 2 9N9 C6 C3 C 0 1 N N N 14.746 7.372 22.606 3.345 0.802 -0.506 C6 9N9 3 9N9 C2 C4 C 0 1 N N N 14.662 7.669 18.512 6.339 -1.842 -0.142 C2 9N9 4 9N9 C4 C5 C 0 1 N N N 15.156 6.169 20.427 5.364 -0.100 -1.603 C4 9N9 5 9N9 O2 O1 O 0 1 N N N 13.682 1.069 28.662 -5.001 0.976 1.656 O2 9N9 6 9N9 C20 C6 C 0 1 N N N 13.102 1.501 27.681 -4.713 0.478 0.587 C20 9N9 7 9N9 C22 C7 C 0 1 N N N 11.888 1.808 27.743 -5.540 -0.549 0.028 C22 9N9 8 9N9 C23 C8 C 0 1 N N N 10.765 2.102 27.878 -6.218 -1.391 -0.429 C23 9N9 9 9N9 C24 C9 C 0 1 N N N 9.548 2.312 28.040 -7.045 -2.418 -0.988 C24 9N9 10 9N9 C25 C10 C 0 1 N N N 8.698 1.417 27.576 -8.134 -2.828 -0.332 C25 9N9 11 9N9 C26 C11 C 0 1 N N N 7.234 1.632 27.756 -9.005 -3.909 -0.919 C26 9N9 12 9N9 C18 C12 C 0 1 N N S 13.831 1.667 26.384 -3.484 0.941 -0.153 C18 9N9 13 9N9 C19 C13 C 0 1 N N N 12.836 1.630 25.238 -3.854 2.099 -1.082 C19 9N9 14 9N9 C16 C14 C 0 1 N N R 14.638 2.966 26.444 -2.430 1.410 0.852 C16 9N9 15 9N9 C15 C15 C 0 1 N N N 15.926 2.731 25.653 -1.986 0.231 1.757 C15 9N9 16 9N9 C14 C16 C 0 1 N N N 16.271 4.024 24.956 -0.445 0.106 1.587 C14 9N9 17 9N9 C9 C17 C 0 1 N N S 15.282 5.005 25.571 -0.039 1.513 1.144 C9 9N9 18 9N9 C10 C18 C 0 1 N N R 14.005 4.291 25.963 -1.167 1.849 0.127 C10 9N9 19 9N9 C17 C19 C 0 1 N N N 13.020 4.116 24.808 -0.983 0.995 -1.129 C17 9N9 20 9N9 C11 C20 C 0 1 N N N 13.325 5.223 26.962 -1.025 3.306 -0.248 C11 9N9 21 9N9 C12 C21 C 0 1 N N N 13.150 6.654 26.420 0.275 3.451 -1.057 C12 9N9 22 9N9 C13 C22 C 0 1 N N N 14.323 7.260 25.628 1.494 2.994 -0.259 C13 9N9 23 9N9 C7 C23 C 0 1 N N N 15.136 6.224 23.422 2.102 0.626 0.261 C7 9N9 24 9N9 C C24 C 0 1 N N N 14.255 8.653 20.632 3.887 -1.559 -0.033 C 9N9 25 9N9 C3 C25 C 0 1 N N R 15.238 6.346 18.907 6.610 -0.513 -0.809 C3 9N9 26 9N9 O O2 O 0 1 N N N 14.533 5.284 18.261 6.900 0.473 0.185 O 9N9 27 9N9 C21 C26 C 0 1 N N N 13.833 7.802 17.493 7.137 -2.861 -0.338 C21 9N9 28 9N9 C1 C27 C 0 1 N N R 15.028 8.847 19.341 5.136 -1.968 0.757 C1 9N9 29 9N9 O1 O3 O 0 1 N N N 16.441 8.882 19.549 5.001 -3.324 1.189 O1 9N9 30 9N9 H2 H2 H 0 1 N N N 14.460 8.280 23.115 3.599 1.772 -0.907 H2 9N9 31 9N9 H3 H3 H 0 1 N N N 14.441 5.356 20.624 5.249 -0.752 -2.469 H3 9N9 32 9N9 H4 H4 H 0 1 N N N 9.199 3.201 28.545 -6.788 -2.861 -1.939 H4 9N9 33 9N9 H5 H5 H 0 1 N N N 9.060 0.535 27.069 -8.391 -2.385 0.619 H5 9N9 34 9N9 H6 H6 H 0 1 N N N 6.682 0.792 27.310 -8.417 -4.818 -1.049 H6 9N9 35 9N9 H7 H7 H 0 1 N N N 7.002 1.695 28.829 -9.840 -4.109 -0.247 H7 9N9 36 9N9 H8 H8 H 0 1 N N N 6.938 2.569 27.261 -9.387 -3.582 -1.886 H8 9N9 37 9N9 H9 H9 H 0 1 N N N 14.533 0.829 26.263 -3.082 0.117 -0.742 H9 9N9 38 9N9 H10 H10 H 0 1 N N N 12.293 0.674 25.254 -4.604 1.765 -1.798 H10 9N9 39 9N9 H11 H11 H 0 1 N N N 12.121 2.459 25.346 -4.255 2.924 -0.492 H11 9N9 40 9N9 H12 H12 H 0 1 N N N 13.373 1.731 24.283 -2.965 2.434 -1.617 H12 9N9 41 9N9 H13 H13 H 0 1 N N N 14.929 3.115 27.494 -2.822 2.227 1.458 H13 9N9 42 9N9 H14 H14 H 0 1 N N N 15.771 1.934 24.911 -2.232 0.444 2.797 H14 9N9 43 9N9 H15 H15 H 0 1 N N N 16.739 2.444 26.336 -2.475 -0.690 1.438 H15 9N9 44 9N9 H16 H16 H 0 1 N N N 16.124 3.941 23.869 0.028 -0.153 2.534 H16 9N9 45 9N9 H17 H17 H 0 1 N N N 17.309 4.323 25.164 -0.200 -0.627 0.818 H17 9N9 46 9N9 H18 H18 H 0 1 N N N 15.739 5.375 26.501 -0.048 2.201 1.989 H18 9N9 47 9N9 H19 H19 H 0 1 N N N 12.122 3.592 25.167 -1.156 -0.053 -0.884 H19 9N9 48 9N9 H20 H20 H 0 1 N N N 12.736 5.104 24.416 -1.694 1.312 -1.891 H20 9N9 49 9N9 H21 H21 H 0 1 N N N 13.493 3.526 24.009 0.033 1.117 -1.505 H21 9N9 50 9N9 H22 H22 H 0 1 N N N 12.333 4.815 27.204 -1.876 3.616 -0.855 H22 9N9 51 9N9 H23 H23 H 0 1 N N N 13.936 5.266 27.875 -0.971 3.916 0.653 H23 9N9 52 9N9 H24 H24 H 0 1 N N N 12.958 7.312 27.281 0.198 2.851 -1.964 H24 9N9 53 9N9 H25 H25 H 0 1 N N N 12.272 6.651 25.758 0.405 4.497 -1.335 H25 9N9 54 9N9 H26 H26 H 0 1 N N N 15.083 7.639 26.327 1.703 3.723 0.525 H26 9N9 55 9N9 H27 H27 H 0 1 N N N 13.957 8.086 25.000 2.354 2.927 -0.924 H27 9N9 56 9N9 H28 H28 H 0 1 N N N 15.605 5.377 22.944 1.887 -0.322 0.731 H28 9N9 57 9N9 H29 H29 H 0 1 N N N 14.447 9.495 21.313 3.040 -1.461 0.646 H29 9N9 58 9N9 H30 H30 H 0 1 N N N 13.178 8.594 20.417 3.665 -2.313 -0.788 H30 9N9 59 9N9 H31 H31 H 0 1 N N N 16.298 6.320 18.613 7.456 -0.610 -1.489 H31 9N9 60 9N9 H32 H32 H 0 1 N N N 14.908 4.451 18.520 7.671 0.266 0.730 H32 9N9 61 9N9 H33 H33 H 0 1 N N N 13.417 8.771 17.258 7.999 -2.757 -0.981 H33 9N9 62 9N9 H34 H34 H 0 1 N N N 13.571 6.942 16.894 6.935 -3.807 0.143 H34 9N9 63 9N9 H35 H35 H 0 1 N N N 14.687 9.769 18.848 5.258 -1.319 1.624 H35 9N9 64 9N9 H36 H36 H 0 1 N N N 16.665 9.638 20.079 5.761 -3.658 1.683 H36 9N9 65 9N9 H1 H1 H 0 1 N N N 16.156 5.871 20.777 5.463 0.934 -1.934 H1 9N9 66 # 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 9N9 C21 C2 DOUB N N 1 9N9 O C3 SING N N 2 9N9 C2 C3 SING N N 3 9N9 C2 C1 SING N N 4 9N9 C3 C4 SING N N 5 9N9 C1 O1 SING N N 6 9N9 C1 C SING N N 7 9N9 C4 C5 SING N N 8 9N9 C C5 SING N N 9 9N9 C5 C6 DOUB N N 10 9N9 C6 C7 SING N N 11 9N9 C7 C8 DOUB N E 12 9N9 C8 C9 SING N N 13 9N9 C8 C13 SING N N 14 9N9 C17 C10 SING N N 15 9N9 C14 C9 SING N N 16 9N9 C14 C15 SING N N 17 9N9 C19 C18 SING N N 18 9N9 C9 C10 SING N N 19 9N9 C13 C12 SING N N 20 9N9 C15 C16 SING N N 21 9N9 C10 C16 SING N N 22 9N9 C10 C11 SING N N 23 9N9 C18 C16 SING N N 24 9N9 C18 C20 SING N N 25 9N9 C12 C11 SING N N 26 9N9 C25 C26 SING N N 27 9N9 C25 C24 DOUB N E 28 9N9 C20 C22 SING N N 29 9N9 C20 O2 DOUB N N 30 9N9 C22 C23 TRIP N N 31 9N9 C23 C24 SING N N 32 9N9 C6 H2 SING N N 33 9N9 C4 H3 SING N N 34 9N9 C24 H4 SING N N 35 9N9 C25 H5 SING N N 36 9N9 C26 H6 SING N N 37 9N9 C26 H7 SING N N 38 9N9 C26 H8 SING N N 39 9N9 C18 H9 SING N N 40 9N9 C19 H10 SING N N 41 9N9 C19 H11 SING N N 42 9N9 C19 H12 SING N N 43 9N9 C16 H13 SING N N 44 9N9 C15 H14 SING N N 45 9N9 C15 H15 SING N N 46 9N9 C14 H16 SING N N 47 9N9 C14 H17 SING N N 48 9N9 C9 H18 SING N N 49 9N9 C17 H19 SING N N 50 9N9 C17 H20 SING N N 51 9N9 C17 H21 SING N N 52 9N9 C11 H22 SING N N 53 9N9 C11 H23 SING N N 54 9N9 C12 H24 SING N N 55 9N9 C12 H25 SING N N 56 9N9 C13 H26 SING N N 57 9N9 C13 H27 SING N N 58 9N9 C7 H28 SING N N 59 9N9 C H29 SING N N 60 9N9 C H30 SING N N 61 9N9 C3 H31 SING N N 62 9N9 O H32 SING N N 63 9N9 C21 H33 SING N N 64 9N9 C21 H34 SING N N 65 9N9 C1 H35 SING N N 66 9N9 O1 H36 SING N N 67 9N9 C4 H1 SING N N 68 # 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 9N9 SMILES ACDLabs 12.01 "C2(\C1CCC(C(C(=O)C#C[C@H]=CC)C)C1(CCC2)C)=C/C=C3\CC(/C(C(C3)O)=C)O" 9N9 InChI InChI 1.03 "InChI=1S/C27H36O3/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/h5-6,11-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1" 9N9 InChIKey InChI 1.03 LQJPGHNFADIMOG-QHQWRQFTSA-N 9N9 SMILES_CANONICAL CACTVS 3.385 "C\C=C\C#CC(=O)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3/C[C@@H](O)C(=C)[C@H](O)C3" 9N9 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" 9N9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/C#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" 9N9 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 9N9 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,6E)-2-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-6-en-4-yn-3-one" 9N9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E},2~{S})-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]oct-6-en-4-yn-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 9N9 "Create component" 2018-06-05 PDBJ 9N9 "Initial release" 2018-07-18 RCSB #