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 
# 
