data_ID3 # _chem_comp.id ID3 _chem_comp.name "(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms beta-ionone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-12 _chem_comp.pdbx_modified_date 2021-03-01 _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 192.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ID3 _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 3OAX _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 ID3 C1 C1 C 0 1 N N N -6.858 47.550 -17.858 -1.546 1.061 -0.114 C1 ID3 1 ID3 O1 O1 O 0 1 N N N -3.054 46.094 -13.438 3.431 0.844 0.914 O1 ID3 2 ID3 C2 C2 C 0 1 N N N -7.514 48.373 -19.003 -2.799 0.493 -0.785 C2 ID3 3 ID3 C3 C3 C 0 1 N N N -6.616 49.435 -19.722 -3.277 -0.719 0.022 C3 ID3 4 ID3 C4 C4 C 0 1 N N N -5.403 50.006 -18.887 -2.250 -1.843 -0.133 C4 ID3 5 ID3 C5 C5 C 0 1 N N N -5.210 49.484 -17.504 -0.869 -1.322 0.142 C5 ID3 6 ID3 C6 C6 C 0 1 N N N -5.847 48.359 -17.016 -0.557 -0.037 0.147 C6 ID3 7 ID3 C7 C7 C 0 1 N N N -5.591 47.794 -15.582 0.829 0.334 0.421 C7 ID3 8 ID3 C8 C8 C 0 1 N N N -4.401 47.220 -15.155 1.832 -0.173 -0.340 C8 ID3 9 ID3 C9 C9 C 0 1 N N N -4.253 46.722 -13.808 3.172 0.129 -0.033 C9 ID3 10 ID3 C16 C16 C 0 1 N N N -6.215 46.230 -18.329 -1.938 1.717 1.212 C16 ID3 11 ID3 C17 C17 C 0 1 N N N -8.078 47.352 -16.891 -0.911 2.109 -1.030 C17 ID3 12 ID3 C18 C18 C 0 1 N N N -4.207 50.306 -16.683 0.223 -2.320 0.431 C18 ID3 13 ID3 C19 C19 C 0 1 N N N -5.369 46.865 -12.778 4.285 -0.434 -0.879 C19 ID3 14 ID3 H2 H2 H 0 1 N N N -7.840 47.655 -19.770 -3.580 1.253 -0.803 H2 ID3 15 ID3 H2A H2A H 0 1 N N N -8.364 48.915 -18.563 -2.561 0.188 -1.804 H2A ID3 16 ID3 H3 H3 H 0 1 N N N -6.198 48.955 -20.619 -3.366 -0.447 1.074 H3 ID3 17 ID3 H4 H4 H 0 1 N N N -4.488 49.766 -19.449 -2.481 -2.643 0.570 H4 ID3 18 ID3 H7 H7 H 0 1 N N N -6.400 47.854 -14.869 1.056 1.013 1.231 H7 ID3 19 ID3 H8 H8 H 0 1 N N N -3.572 47.145 -15.843 1.601 -0.809 -1.183 H8 ID3 20 ID3 H16 H16 H 0 1 N N N -5.775 45.708 -17.467 -1.049 2.132 1.688 H16 ID3 21 ID3 H16A H16A H 0 0 N N N -6.983 45.592 -18.790 -2.656 2.515 1.024 H16A ID3 22 ID3 H16B H16B H 0 0 N N N -5.428 46.448 -19.066 -2.386 0.971 1.868 H16B ID3 23 ID3 H17 H17 H 0 1 N N N -7.760 46.772 -16.012 -0.541 1.625 -1.934 H17 ID3 24 ID3 H17A H17A H 0 0 N N N -8.451 48.334 -16.566 -1.656 2.858 -1.298 H17A ID3 25 ID3 H17B H17B H 0 0 N N N -8.878 46.811 -17.417 -0.082 2.591 -0.511 H17B ID3 26 ID3 H18 H18 H 0 1 N N N -4.111 49.870 -15.678 -0.204 -3.321 0.482 H18 ID3 27 ID3 H18A H18A H 0 0 N N N -3.227 50.294 -17.183 0.968 -2.283 -0.364 H18A ID3 28 ID3 H18B H18B H 0 0 N N N -4.564 51.343 -16.600 0.695 -2.077 1.383 H18B ID3 29 ID3 H19 H19 H 0 1 N N N -5.047 46.422 -11.824 3.861 -1.046 -1.675 H19 ID3 30 ID3 H19A H19A H 0 0 N N N -5.596 47.931 -12.629 4.859 0.383 -1.315 H19A ID3 31 ID3 H19B H19B H 0 0 N N N -6.269 46.345 -13.138 4.938 -1.047 -0.258 H19B ID3 32 ID3 H3A H3A H 0 1 N N N -7.262 50.286 -19.983 -4.244 -1.053 -0.355 H3A ID3 33 ID3 H4A H4A H 0 1 N N N -5.559 51.091 -18.799 -2.292 -2.233 -1.150 H4A ID3 34 # # 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 ID3 C2 C1 SING N N 1 ID3 C16 C1 SING N N 2 ID3 C1 C6 SING N N 3 ID3 C1 C17 SING N N 4 ID3 C9 O1 DOUB N N 5 ID3 C3 C2 SING N N 6 ID3 C2 H2 SING N N 7 ID3 C2 H2A SING N N 8 ID3 C3 C4 SING N N 9 ID3 C3 H3 SING N N 10 ID3 C4 C5 SING N N 11 ID3 C4 H4 SING N N 12 ID3 C5 C6 DOUB N N 13 ID3 C5 C18 SING N N 14 ID3 C6 C7 SING N N 15 ID3 C7 C8 DOUB N E 16 ID3 C7 H7 SING N N 17 ID3 C8 C9 SING N N 18 ID3 C8 H8 SING N N 19 ID3 C9 C19 SING N N 20 ID3 C16 H16 SING N N 21 ID3 C16 H16A SING N N 22 ID3 C16 H16B SING N N 23 ID3 C17 H17 SING N N 24 ID3 C17 H17A SING N N 25 ID3 C17 H17B SING N N 26 ID3 C18 H18 SING N N 27 ID3 C18 H18A SING N N 28 ID3 C18 H18B SING N N 29 ID3 C19 H19 SING N N 30 ID3 C19 H19A SING N N 31 ID3 C19 H19B SING N N 32 ID3 C3 H3A SING N N 33 ID3 C4 H4A SING N N 34 # # 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 ID3 SMILES ACDLabs 12.01 "O=C(\C=C\C1=C(C)CCCC1(C)C)C" ID3 SMILES_CANONICAL CACTVS 3.370 "CC(=O)/C=C/C1=C(C)CCCC1(C)C" ID3 SMILES CACTVS 3.370 "CC(=O)C=CC1=C(C)CCCC1(C)C" ID3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=C(C(CCC1)(C)C)/C=C/C(=O)C" ID3 SMILES "OpenEye OEToolkits" 1.7.0 "CC1=C(C(CCC1)(C)C)C=CC(=O)C" ID3 InChI InChI 1.03 "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+" ID3 InChIKey InChI 1.03 PSQYTAPXSHCGMF-BQYQJAHWSA-N # # 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 ID3 "SYSTEMATIC NAME" ACDLabs 12.01 "(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one" ID3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-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 ID3 "Create component" 2010-10-12 PDBJ ID3 "Modify descriptor" 2011-06-04 RCSB ID3 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ID3 _pdbx_chem_comp_synonyms.name beta-ionone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##