data_DXJ # _chem_comp.id DXJ _chem_comp.name "(3E,5E)-6,10-dimethylundeca-3,5,9-trien-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 Pseudoionone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-10 _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 DXJ _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 6BLD _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 DXJ C10 C1 C 0 1 N N N 6.122 7.065 25.359 2.221 0.300 -0.103 C10 DXJ 1 DXJ C13 C2 C 0 1 N N N 4.799 10.151 27.217 5.392 -1.737 -0.235 C13 DXJ 2 DXJ C01 C3 C 0 1 N N N 12.666 2.470 22.334 -3.726 -1.855 0.807 C01 DXJ 3 DXJ C02 C4 C 0 1 N N N 11.627 3.574 22.509 -4.387 -0.689 0.118 C02 DXJ 4 DXJ C03 C5 C 0 1 N N N 10.408 3.267 22.905 -3.749 0.449 -0.002 C03 DXJ 5 DXJ C04 C6 C 0 1 N N N 12.005 5.026 22.224 -5.782 -0.832 -0.434 C04 DXJ 6 DXJ C05 C7 C 0 1 N N N 9.350 4.354 23.089 -2.311 0.557 0.438 C05 DXJ 7 DXJ C06 C8 C 0 1 N N N 8.696 4.291 24.468 -1.462 1.086 -0.719 C06 DXJ 8 DXJ C07 C9 C 0 1 N N N 7.413 5.116 24.557 -0.024 1.193 -0.279 C07 DXJ 9 DXJ C08 C10 C 0 1 N N N 7.397 6.232 25.258 0.827 0.196 -0.530 C08 DXJ 10 DXJ C09 C11 C 0 1 N N N 6.151 4.642 23.841 0.452 2.427 0.444 C09 DXJ 11 DXJ C11 C12 C 0 1 N N N 6.048 8.031 26.252 3.087 -0.714 -0.358 C11 DXJ 12 DXJ C12 C13 C 0 1 N N N 4.783 8.878 26.373 4.431 -0.611 0.048 C12 DXJ 13 DXJ O14 O1 O 0 1 N N N 3.791 8.549 25.814 4.816 0.385 0.626 O14 DXJ 14 DXJ H1 H1 H 0 1 N N N 5.287 6.864 24.704 2.563 1.186 0.411 H1 DXJ 15 DXJ H2 H2 H 0 1 N N N 3.807 10.624 27.186 4.869 -2.538 -0.757 H2 DXJ 16 DXJ H3 H3 H 0 1 N N N 5.052 9.898 28.257 6.208 -1.370 -0.858 H3 DXJ 17 DXJ H4 H4 H 0 1 N N N 5.550 10.847 26.816 5.793 -2.116 0.704 H4 DXJ 18 DXJ H5 H5 H 0 1 N N N 12.215 1.498 22.583 -3.402 -1.552 1.803 H5 DXJ 19 DXJ H6 H6 H 0 1 N N N 13.014 2.456 21.290 -4.436 -2.678 0.891 H6 DXJ 20 DXJ H7 H7 H 0 1 N N N 13.519 2.660 23.002 -2.862 -2.178 0.227 H7 DXJ 21 DXJ H8 H8 H 0 1 N N N 10.154 2.236 23.102 -4.252 1.310 -0.416 H8 DXJ 22 DXJ H9 H9 H 0 1 N N N 11.135 5.674 22.404 -6.506 -0.554 0.332 H9 DXJ 23 DXJ H10 H10 H 0 1 N N N 12.829 5.327 22.887 -5.899 -0.179 -1.299 H10 DXJ 24 DXJ H11 H11 H 0 1 N N N 12.324 5.123 21.176 -5.949 -1.866 -0.735 H11 DXJ 25 DXJ H12 H12 H 0 1 N N N 9.827 5.338 22.967 -2.240 1.241 1.283 H12 DXJ 26 DXJ H13 H13 H 0 1 N N N 8.573 4.226 22.321 -1.948 -0.427 0.735 H13 DXJ 27 DXJ H14 H14 H 0 1 N N N 8.455 3.242 24.694 -1.533 0.401 -1.565 H14 DXJ 28 DXJ H15 H15 H 0 1 N N N 9.410 4.672 25.213 -1.825 2.069 -1.017 H15 DXJ 29 DXJ H16 H16 H 0 1 N N N 8.293 6.560 25.765 0.486 -0.688 -1.048 H16 DXJ 30 DXJ H17 H17 H 0 1 N N N 5.337 5.360 24.019 0.323 2.290 1.518 H17 DXJ 31 DXJ H18 H18 H 0 1 N N N 6.347 4.570 22.761 1.506 2.594 0.222 H18 DXJ 32 DXJ H19 H19 H 0 1 N N N 5.860 3.654 24.227 -0.130 3.288 0.115 H19 DXJ 33 DXJ H20 H20 H 0 1 N N N 6.888 8.225 26.903 2.744 -1.600 -0.873 H20 DXJ 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 DXJ C04 C02 SING N N 1 DXJ C01 C02 SING N N 2 DXJ C02 C03 DOUB N N 3 DXJ C03 C05 SING N N 4 DXJ C05 C06 SING N N 5 DXJ C09 C07 SING N N 6 DXJ C06 C07 SING N N 7 DXJ C07 C08 DOUB N E 8 DXJ C08 C10 SING N N 9 DXJ C10 C11 DOUB N E 10 DXJ O14 C12 DOUB N N 11 DXJ C11 C12 SING N N 12 DXJ C12 C13 SING N N 13 DXJ C10 H1 SING N N 14 DXJ C13 H2 SING N N 15 DXJ C13 H3 SING N N 16 DXJ C13 H4 SING N N 17 DXJ C01 H5 SING N N 18 DXJ C01 H6 SING N N 19 DXJ C01 H7 SING N N 20 DXJ C03 H8 SING N N 21 DXJ C04 H9 SING N N 22 DXJ C04 H10 SING N N 23 DXJ C04 H11 SING N N 24 DXJ C05 H12 SING N N 25 DXJ C05 H13 SING N N 26 DXJ C06 H14 SING N N 27 DXJ C06 H15 SING N N 28 DXJ C08 H16 SING N N 29 DXJ C09 H17 SING N N 30 DXJ C09 H18 SING N N 31 DXJ C09 H19 SING N N 32 DXJ C11 H20 SING N N 33 # # 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 DXJ SMILES ACDLabs 12.01 "[C@H](=CC(C)=O)\C=C(\CC\C=C(\C)C)C" DXJ InChI InChI 1.03 "InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+" DXJ InChIKey InChI 1.03 JXJIQCXXJGRKRJ-KOOBJXAQSA-N DXJ SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC\C(C)=C\C=C\C(C)=O" DXJ SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CC=CC(C)=O" DXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCC/C(=C/C=C/C(=O)C)/C)C" DXJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCCC(=CC=CC(=O)C)C)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 DXJ "SYSTEMATIC NAME" ACDLabs 12.01 "(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one" DXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{E},5~{E})-6,10-dimethylundeca-3,5,9-trien-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 DXJ "Create component" 2017-11-10 RCSB DXJ "Initial release" 2018-01-24 RCSB DXJ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DXJ _pdbx_chem_comp_synonyms.name Pseudoionone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##