data_9Y3 # _chem_comp.id 9Y3 _chem_comp.name "(2Z)-3-phenylprop-2-enal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Cis-Cinnamaldehyde _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 132.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9Y3 _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 6AGN _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 9Y3 C1 C1 C 0 1 Y N N -29.448 -1.711 -24.540 -1.514 1.462 -0.381 C1 9Y3 1 9Y3 C2 C2 C 0 1 Y N N -29.854 -2.311 -23.420 -2.654 0.872 0.138 C2 9Y3 2 9Y3 C3 C3 C 0 1 Y N N -29.241 -3.413 -23.104 -2.653 -0.469 0.481 C3 9Y3 3 9Y3 C4 C4 C 0 1 Y N N -28.270 -3.851 -23.868 -1.516 -1.228 0.309 C4 9Y3 4 9Y3 C5 C5 C 0 1 Y N N -27.901 -3.259 -24.989 -0.359 -0.640 -0.215 C5 9Y3 5 9Y3 C6 C6 C 0 1 Y N N -28.545 -2.179 -25.426 -0.370 0.715 -0.565 C6 9Y3 6 9Y3 C7 C7 C 0 1 N N N -27.012 -4.037 -25.788 0.859 -1.442 -0.403 C7 9Y3 7 9Y3 C8 C8 C 0 1 N N N -27.450 -5.256 -26.198 2.075 -0.881 -0.210 C8 9Y3 8 9Y3 C9 C9 C 0 1 N N N -28.800 -5.764 -25.916 2.175 0.418 0.331 C9 9Y3 9 9Y3 O10 O1 O 0 1 N N N -29.276 -6.729 -25.536 3.258 0.961 0.410 O10 9Y3 10 9Y3 H1 H1 H 0 1 N N N -29.888 -0.750 -24.761 -1.522 2.509 -0.646 H1 9Y3 11 9Y3 H2 H2 H 0 1 N N N -30.647 -1.904 -22.810 -3.548 1.462 0.276 H2 9Y3 12 9Y3 H3 H3 H 0 1 N N N -29.529 -3.963 -22.220 -3.547 -0.922 0.885 H3 9Y3 13 9Y3 H4 H4 H 0 1 N N N -27.744 -4.744 -23.564 -1.517 -2.274 0.577 H4 9Y3 14 9Y3 H5 H5 H 0 1 N N N -28.363 -1.725 -26.389 0.519 1.177 -0.970 H5 9Y3 15 9Y3 H6 H6 H 0 1 N N N -26.031 -3.672 -26.056 0.782 -2.480 -0.693 H6 9Y3 16 9Y3 H7 H7 H 0 1 N N N -26.773 -5.883 -26.759 2.969 -1.427 -0.472 H7 9Y3 17 9Y3 H8 H8 H 0 1 N N N -29.550 -5.016 -26.127 1.288 0.929 0.675 H8 9Y3 18 # # 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 9Y3 C8 C9 SING N N 1 9Y3 C8 C7 DOUB N Z 2 9Y3 C9 O10 DOUB N N 3 9Y3 C7 C5 SING N N 4 9Y3 C6 C5 DOUB Y N 5 9Y3 C6 C1 SING Y N 6 9Y3 C5 C4 SING Y N 7 9Y3 C1 C2 DOUB Y N 8 9Y3 C4 C3 DOUB Y N 9 9Y3 C2 C3 SING Y N 10 9Y3 C1 H1 SING N N 11 9Y3 C2 H2 SING N N 12 9Y3 C3 H3 SING N N 13 9Y3 C4 H4 SING N N 14 9Y3 C6 H5 SING N N 15 9Y3 C7 H6 SING N N 16 9Y3 C8 H7 SING N N 17 9Y3 C9 H8 SING N N 18 # # 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 9Y3 SMILES ACDLabs 12.01 "c1cccc(c1)[C@H]=CC=O" 9Y3 InChI InChI 1.03 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4- 9Y3 InChIKey InChI 1.03 KJPRLNWUNMBNBZ-DAXSKMNVSA-N 9Y3 SMILES_CANONICAL CACTVS 3.385 O=C\C=C/c1ccccc1 9Y3 SMILES CACTVS 3.385 O=CC=Cc1ccccc1 9Y3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)/C=C\C=O" 9Y3 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C=CC=O" # # 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 9Y3 "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-3-phenylprop-2-enal" 9Y3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{Z})-3-phenylprop-2-enal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9Y3 "Create component" 2018-08-29 PDBJ 9Y3 "Initial release" 2019-08-14 RCSB 9Y3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9Y3 _pdbx_chem_comp_synonyms.name Cis-Cinnamaldehyde _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##