data_J5J # _chem_comp.id J5J _chem_comp.name "N-[(E)-(3-methylphenyl)methylidene]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-13 _chem_comp.pdbx_modified_date 2019-12-13 _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 161.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J5J _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 5QIT _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 J5J C C1 C 0 1 N N N 13.580 52.640 20.684 4.328 -0.811 -0.005 C J5J 1 J5J O O1 O 0 1 N N N 13.943 55.025 20.438 3.381 1.352 0.003 O J5J 2 J5J C1 C2 C 0 1 N N N 13.499 54.086 21.127 3.172 0.156 -0.001 C1 J5J 3 J5J C2 C3 C 0 1 N N N 12.901 55.648 22.928 0.905 0.538 0.002 C2 J5J 4 J5J C3 C4 C 0 1 Y N N 12.356 55.744 24.301 -0.473 0.033 0.001 C3 J5J 5 J5J C4 C5 C 0 1 Y N N 12.866 55.609 25.441 -0.719 -1.346 0.003 C4 J5J 6 J5J C5 C6 C 0 1 Y N N 12.640 55.718 26.672 -2.016 -1.810 0.002 C5 J5J 7 J5J C6 C7 C 0 1 Y N N 11.323 56.083 26.884 -3.075 -0.919 -0.001 C6 J5J 8 J5J N N1 N 0 1 N N N 13.025 54.294 22.383 1.912 -0.305 -0.002 N J5J 9 J5J C7 C8 C 0 1 Y N N 10.524 56.208 25.751 -2.842 0.446 -0.002 C7 J5J 10 J5J C9 C9 C 0 1 Y N N 11.221 56.038 24.709 -1.550 0.928 0.005 C9 J5J 11 J5J C8 C10 C 0 1 N N N 9.053 56.404 25.761 -4.003 1.407 -0.005 C8 J5J 12 J5J H1 H1 H 0 1 N N N 14.073 52.584 19.702 4.607 -1.047 1.022 H1 J5J 13 J5J H2 H2 H 0 1 N N N 14.160 52.063 21.419 4.035 -1.725 -0.521 H2 J5J 14 J5J H3 H3 H 0 1 N N N 12.565 52.222 20.609 5.177 -0.359 -0.518 H3 J5J 15 J5J H4 H4 H 0 1 N N N 13.189 56.522 22.363 1.091 1.602 0.005 H4 J5J 16 J5J H5 H5 H 0 1 N N N 13.884 55.271 25.315 0.106 -2.043 0.004 H5 J5J 17 J5J H6 H6 H 0 1 N N N 13.369 55.551 27.452 -2.207 -2.873 0.003 H6 J5J 18 J5J H7 H7 H 0 1 N N N 10.935 56.262 27.876 -4.090 -1.289 -0.002 H7 J5J 19 J5J H8 H8 H 0 1 N N N 10.591 56.216 23.850 -1.370 1.993 0.008 H8 J5J 20 J5J H9 H9 H 0 1 N N N 8.552 55.425 25.794 -4.284 1.640 1.022 H9 J5J 21 J5J H10 H10 H 0 1 N N N 8.767 56.991 26.646 -3.714 2.323 -0.520 H10 J5J 22 J5J H11 H11 H 0 1 N N N 8.749 56.941 24.851 -4.849 0.952 -0.519 H11 J5J 23 # # 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 J5J O C1 DOUB N N 1 J5J C C1 SING N N 2 J5J C1 N SING N N 3 J5J N C2 DOUB N N 4 J5J C2 C3 SING N N 5 J5J C3 C9 DOUB Y N 6 J5J C3 C4 SING Y N 7 J5J C9 C7 SING Y N 8 J5J C4 C5 DOUB Y N 9 J5J C7 C8 SING N N 10 J5J C7 C6 DOUB Y N 11 J5J C5 C6 SING Y N 12 J5J C H1 SING N N 13 J5J C H2 SING N N 14 J5J C H3 SING N N 15 J5J C2 H4 SING N N 16 J5J C4 H5 SING N N 17 J5J C5 H6 SING N N 18 J5J C6 H7 SING N N 19 J5J C9 H8 SING N N 20 J5J C8 H9 SING N N 21 J5J C8 H10 SING N N 22 J5J C8 H11 SING N N 23 # # 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 J5J SMILES ACDLabs 12.01 "CC(=O)N=[C@H]c1cc(ccc1)C" J5J InChI InChI 1.03 "InChI=1S/C10H11NO/c1-8-4-3-5-10(6-8)7-11-9(2)12/h3-7H,1-2H3/b11-7+" J5J InChIKey InChI 1.03 KRUUSEWHYKJFLD-YRNVUSSQSA-N J5J SMILES_CANONICAL CACTVS 3.385 "CC(=O)N=Cc1cccc(C)c1" J5J SMILES CACTVS 3.385 "CC(=O)N=Cc1cccc(C)c1" J5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)/C=N/C(=O)C" J5J SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)C=NC(=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 J5J "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(E)-(3-methylphenyl)methylidene]acetamide" J5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{N}~{E})-~{N}-[(3-methylphenyl)methylidene]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J5J "Create component" 2018-08-13 RCSB J5J "Initial release" 2019-12-18 RCSB ##