data_A6O # _chem_comp.id A6O _chem_comp.name "(2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-10 _chem_comp.pdbx_modified_date 2019-09-27 _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 314.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A6O _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 6IHH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 A6O C11 C1 C 0 1 N N N -33.983 49.262 -0.011 -0.546 -0.075 0.838 C11 A6O 1 A6O C12 C2 C 0 1 N N N -33.827 49.694 -1.289 0.433 -0.878 0.444 C12 A6O 2 A6O C13 C3 C 0 1 Y N N -34.177 51.162 -1.719 1.806 -0.364 0.226 C13 A6O 3 A6O C02 C4 C 0 1 N N N -32.460 49.282 2.498 -2.543 0.338 -1.329 C02 A6O 4 A6O C03 C5 C 0 1 N N N -33.143 48.666 3.551 -3.777 -0.135 -2.077 C03 A6O 5 A6O C04 C6 C 0 1 N N N -32.553 47.118 3.653 -4.577 -0.946 -1.027 C04 A6O 6 A6O C05 C7 C 0 1 N N S -32.199 46.770 2.401 -4.349 -0.126 0.268 C05 A6O 7 A6O C07 C8 C 0 1 N N R -32.241 48.100 1.451 -2.888 0.355 0.146 C07 A6O 8 A6O C08 C9 C 0 1 N N N -30.785 48.261 0.756 -2.758 1.776 0.698 C08 A6O 9 A6O C09 C10 C 0 1 N N N -29.833 48.650 1.826 -3.050 1.768 2.199 C09 A6O 10 A6O C10 C11 C 0 1 N N N -33.282 47.915 0.465 -1.960 -0.591 0.910 C10 A6O 11 A6O C14 C12 C 0 1 Y N N -35.015 52.006 -0.906 2.032 1.012 0.202 C14 A6O 12 A6O C15 C13 C 0 1 Y N N -35.321 53.344 -1.316 3.308 1.495 0.004 C15 A6O 13 A6O C16 C14 C 0 1 Y N N -34.806 53.847 -2.527 4.364 0.610 -0.171 C16 A6O 14 A6O C18 C15 C 0 1 N N N -34.224 55.653 -3.967 5.782 2.507 -0.375 C18 A6O 15 A6O C19 C16 C 0 1 Y N N -33.991 53.014 -3.340 4.140 -0.759 -0.150 C19 A6O 16 A6O C20 C17 C 0 1 Y N N -33.685 51.690 -2.932 2.864 -1.254 0.046 C20 A6O 17 A6O C21 C18 C 0 1 N N N -32.728 50.832 -3.928 2.651 -2.743 0.052 C21 A6O 18 A6O C22 C19 C 0 1 N N N -32.480 49.401 -3.475 1.376 -3.118 0.802 C22 A6O 19 A6O C23 C20 C 0 1 N N N -32.715 49.028 -2.004 0.190 -2.355 0.209 C23 A6O 20 A6O O01 O1 O 0 1 N N N -32.130 50.407 2.469 -1.482 0.641 -1.819 O01 A6O 21 A6O O06 O2 O 0 1 N N N -30.997 45.958 2.383 -5.244 0.986 0.323 O06 A6O 22 A6O O17 O3 O 0 1 N N N -35.086 55.136 -2.956 5.621 1.087 -0.364 O17 A6O 23 A6O H2 H2 H 0 1 N N N -34.583 49.833 0.682 -0.330 0.947 1.110 H2 A6O 24 A6O H4 H4 H 0 1 N N N -32.958 49.206 4.491 -4.361 0.717 -2.426 H4 A6O 25 A6O H5 H5 H 0 1 N N N -34.223 48.648 3.345 -3.493 -0.772 -2.914 H5 A6O 26 A6O H6 H6 H 0 1 N N N -33.329 46.438 4.033 -5.636 -0.976 -1.286 H6 A6O 27 A6O H7 H7 H 0 1 N N N -31.679 47.086 4.320 -4.175 -1.954 -0.928 H7 A6O 28 A6O H8 H8 H 0 1 N N N -33.001 46.131 2.002 -4.471 -0.759 1.148 H8 A6O 29 A6O H9 H9 H 0 1 N N N -30.475 47.308 0.303 -1.745 2.140 0.527 H9 A6O 30 A6O H10 H10 H 0 1 N N N -30.821 49.041 -0.019 -3.469 2.429 0.192 H10 A6O 31 A6O H11 H11 H 0 1 N N N -28.827 48.771 1.397 -3.043 2.791 2.576 H11 A6O 32 A6O H12 H12 H 0 1 N N N -30.156 49.600 2.276 -4.030 1.323 2.376 H12 A6O 33 A6O H13 H13 H 0 1 N N N -29.810 47.867 2.599 -2.287 1.186 2.715 H13 A6O 34 A6O H14 H14 H 0 1 N N N -34.053 47.260 0.897 -2.008 -1.585 0.466 H14 A6O 35 A6O H15 H15 H 0 1 N N N -32.839 47.428 -0.416 -2.274 -0.644 1.953 H15 A6O 36 A6O H16 H16 H 0 1 N N N -35.417 51.626 0.022 1.209 1.698 0.338 H16 A6O 37 A6O H17 H17 H 0 1 N N N -35.947 53.968 -0.696 3.487 2.561 -0.016 H17 A6O 38 A6O H18 H18 H 0 1 N N N -34.537 56.675 -4.229 5.181 2.934 -1.177 H18 A6O 39 A6O H19 H19 H 0 1 N N N -33.190 55.671 -3.593 5.457 2.917 0.581 H19 A6O 40 A6O H20 H20 H 0 1 N N N -34.280 55.012 -4.859 6.832 2.752 -0.537 H20 A6O 41 A6O H21 H21 H 0 1 N N N -33.602 53.391 -4.274 4.966 -1.441 -0.286 H21 A6O 42 A6O H22 H22 H 0 1 N N N -31.757 51.344 -4.000 2.576 -3.095 -0.977 H22 A6O 43 A6O H23 H23 H 0 1 N N N -33.201 50.803 -4.921 3.503 -3.225 0.531 H23 A6O 44 A6O H24 H24 H 0 1 N N N -33.135 48.755 -4.079 1.202 -4.190 0.709 H24 A6O 45 A6O H25 H25 H 0 1 N N N -31.428 49.170 -3.701 1.484 -2.857 1.855 H25 A6O 46 A6O H26 H26 H 0 1 N N N -32.904 47.945 -1.967 -0.733 -2.664 0.699 H26 A6O 47 A6O H27 H27 H 0 1 N N N -31.789 49.258 -1.456 0.124 -2.546 -0.862 H27 A6O 48 A6O H28 H28 H 0 1 N N N -31.103 45.222 2.974 -6.179 0.738 0.336 H28 A6O 49 # # 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 A6O C18 O17 SING N N 1 A6O C21 C22 SING N N 2 A6O C21 C20 SING N N 3 A6O C22 C23 SING N N 4 A6O C19 C20 DOUB Y N 5 A6O C19 C16 SING Y N 6 A6O O17 C16 SING N N 7 A6O C20 C13 SING Y N 8 A6O C16 C15 DOUB Y N 9 A6O C23 C12 SING N N 10 A6O C13 C12 SING N N 11 A6O C13 C14 DOUB Y N 12 A6O C15 C14 SING Y N 13 A6O C12 C11 DOUB N E 14 A6O C11 C10 SING N N 15 A6O C10 C07 SING N N 16 A6O C08 C07 SING N N 17 A6O C08 C09 SING N N 18 A6O C07 C05 SING N N 19 A6O C07 C02 SING N N 20 A6O O06 C05 SING N N 21 A6O C05 C04 SING N N 22 A6O O01 C02 DOUB N N 23 A6O C02 C03 SING N N 24 A6O C03 C04 SING N N 25 A6O C11 H2 SING N N 26 A6O C03 H4 SING N N 27 A6O C03 H5 SING N N 28 A6O C04 H6 SING N N 29 A6O C04 H7 SING N N 30 A6O C05 H8 SING N N 31 A6O C08 H9 SING N N 32 A6O C08 H10 SING N N 33 A6O C09 H11 SING N N 34 A6O C09 H12 SING N N 35 A6O C09 H13 SING N N 36 A6O C10 H14 SING N N 37 A6O C10 H15 SING N N 38 A6O C14 H16 SING N N 39 A6O C15 H17 SING N N 40 A6O C18 H18 SING N N 41 A6O C18 H19 SING N N 42 A6O C18 H20 SING N N 43 A6O C19 H21 SING N N 44 A6O C21 H22 SING N N 45 A6O C21 H23 SING N N 46 A6O C22 H24 SING N N 47 A6O C22 H25 SING N N 48 A6O C23 H26 SING N N 49 A6O C23 H27 SING N N 50 A6O O06 H28 SING N N 51 # # 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 A6O InChI InChI 1.03 "InChI=1S/C20H26O3/c1-3-20(18(21)9-10-19(20)22)12-11-14-5-4-6-15-13-16(23-2)7-8-17(14)15/h7-8,11,13,18,21H,3-6,9-10,12H2,1-2H3/b14-11+/t18-,20+/m0/s1" A6O InChIKey InChI 1.03 ZXYHLOFRRMDJAQ-OUBQQWGRSA-N A6O SMILES_CANONICAL CACTVS 3.385 "CC[C@@]1(C/C=C/2CCCc3cc(OC)ccc/23)[C@@H](O)CCC1=O" A6O SMILES CACTVS 3.385 "CC[C]1(CC=C2CCCc3cc(OC)ccc23)[CH](O)CCC1=O" A6O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@]1([C@H](CCC1=O)O)C/C=C/2\CCCc3c2ccc(c3)OC" A6O SMILES "OpenEye OEToolkits" 2.0.6 "CCC1(C(CCC1=O)O)CC=C2CCCc3c2ccc(c3)OC" # _pdbx_chem_comp_identifier.comp_id A6O _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S})-2-ethyl-2-[(2~{E})-2-(6-methoxy-3,4-dihydro-2~{H}-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-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 A6O "Create component" 2018-10-10 RCSB A6O "Initial release" 2019-10-02 RCSB ##