data_A1AYW # _chem_comp.id A1AYW _chem_comp.name "4-(morpholin-4-yl)benzonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2024-07-11 _chem_comp.pdbx_modified_date 2025-03-21 _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 188.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1AYW _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 7HAR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1AYW C1 C1 C 0 1 N N N N N N 13.461 30.850 23.048 -4.223 0.055 0.160 C1 A1AYW 1 A1AYW C10 C2 C 0 1 N N N N N N 5.816 30.366 24.814 3.442 -1.185 0.241 C10 A1AYW 2 A1AYW C11 C3 C 0 1 N N N N N N 7.307 30.150 24.833 1.930 -1.131 0.472 C11 A1AYW 3 A1AYW C2 C4 C 0 1 Y N N N N N 12.034 30.671 23.138 -2.799 0.011 0.014 C2 A1AYW 4 A1AYW C3 C5 C 0 1 Y N N N N N 11.297 30.262 22.025 -2.166 -1.187 -0.329 C3 A1AYW 5 A1AYW C4 C6 C 0 1 Y N N N N N 9.928 30.079 22.134 -0.798 -1.226 -0.468 C4 A1AYW 6 A1AYW C5 C7 C 0 1 Y N N N N N 9.286 30.299 23.359 -0.044 -0.073 -0.269 C5 A1AYW 7 A1AYW C6 C8 C 0 1 Y N N N N N 10.038 30.702 24.464 -0.670 1.122 0.071 C6 A1AYW 8 A1AYW C7 C9 C 0 1 Y N N N N N 11.396 30.875 24.358 -2.039 1.169 0.207 C7 A1AYW 9 A1AYW C8 C10 C 0 1 N N N N N N 7.092 29.774 22.321 1.937 1.205 -0.159 C8 A1AYW 10 A1AYW C9 C11 C 0 1 N N N N N N 5.621 30.020 22.543 3.449 1.127 -0.384 C9 A1AYW 11 A1AYW N1 N1 N 0 1 N N N N N N 14.595 30.992 22.977 -5.353 0.089 0.276 N1 A1AYW 12 A1AYW N2 N2 N 0 1 N N N N N N 7.898 30.121 23.495 1.340 -0.115 -0.412 N2 A1AYW 13 A1AYW O1 O1 O 0 1 N N N N N N 5.179 29.584 23.818 4.000 0.113 0.461 O1 A1AYW 14 A1AYW H102 H1 H 0 0 N N N N N N 5.614 31.429 24.615 3.891 -1.896 0.934 H102 A1AYW 15 A1AYW H103 H2 H 0 0 N N N N N N 5.405 30.093 25.797 3.643 -1.500 -0.783 H103 A1AYW 16 A1AYW H113 H3 H 0 0 N N N N N N 7.516 29.191 25.329 1.493 -2.105 0.250 H113 A1AYW 17 A1AYW H112 H4 H 0 0 N N N N N N 7.772 30.967 25.404 1.730 -0.871 1.512 H112 A1AYW 18 A1AYW H3 H5 H 0 1 N N N N N N 11.793 30.089 21.081 -2.751 -2.082 -0.483 H3 A1AYW 19 A1AYW H4 H6 H 0 1 N N N N N N 9.355 29.766 21.273 -0.308 -2.151 -0.733 H4 A1AYW 20 A1AYW H6 H7 H 0 1 N N N N N N 9.548 30.879 25.410 -0.082 2.015 0.226 H6 A1AYW 21 A1AYW H7 H8 H 0 1 N N N N N N 11.971 31.170 25.224 -2.525 2.098 0.467 H7 A1AYW 22 A1AYW H82 H9 H 0 1 N N N N N N 7.428 30.383 21.469 1.737 1.503 0.870 H82 A1AYW 23 A1AYW H83 H10 H 0 1 N N N N N N 7.242 28.709 22.092 1.504 1.937 -0.841 H83 A1AYW 24 A1AYW H92 H11 H 0 1 N N N N N N 5.427 31.099 22.454 3.650 0.881 -1.426 H92 A1AYW 25 A1AYW H93 H12 H 0 1 N N N N N N 5.054 29.480 21.770 3.903 2.088 -0.142 H93 A1AYW 26 # 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 A1AYW N1 C1 TRIP N N 1 A1AYW C1 C2 SING N N 2 A1AYW C2 C3 DOUB Y N 3 A1AYW C2 C7 SING Y N 4 A1AYW C3 C4 SING Y N 5 A1AYW C4 C5 DOUB Y N 6 A1AYW C5 C6 SING Y N 7 A1AYW C5 N2 SING N N 8 A1AYW C6 C7 DOUB Y N 9 A1AYW N2 C8 SING N N 10 A1AYW N2 C11 SING N N 11 A1AYW C8 C9 SING N N 12 A1AYW C9 O1 SING N N 13 A1AYW O1 C10 SING N N 14 A1AYW C10 C11 SING N N 15 A1AYW C10 H102 SING N N 16 A1AYW C10 H103 SING N N 17 A1AYW C11 H113 SING N N 18 A1AYW C11 H112 SING N N 19 A1AYW C3 H3 SING N N 20 A1AYW C4 H4 SING N N 21 A1AYW C6 H6 SING N N 22 A1AYW C7 H7 SING N N 23 A1AYW C8 H82 SING N N 24 A1AYW C8 H83 SING N N 25 A1AYW C9 H92 SING N N 26 A1AYW C9 H93 SING N N 27 # 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 A1AYW SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)N1CCOCC1" A1AYW InChI InChI 1.06 "InChI=1S/C11H12N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2" A1AYW InChIKey InChI 1.06 ZSCUWVQXQDCSRV-UHFFFAOYSA-N A1AYW SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(cc1)N2CCOCC2" A1AYW SMILES CACTVS 3.385 "N#Cc1ccc(cc1)N2CCOCC2" A1AYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)N2CCOCC2" A1AYW SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)N2CCOCC2" # 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 A1AYW "SYSTEMATIC NAME" ACDLabs 12.01 "4-(morpholin-4-yl)benzonitrile" A1AYW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-morpholin-4-ylbenzenecarbonitrile # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1AYW "Create component" 2024-07-11 RCSB A1AYW "Initial release" 2025-03-26 RCSB #