data_A1AQJ
# 
_chem_comp.id                                    A1AQJ 
_chem_comp.name                                  "(3-hydroxyphenyl)(morpholin-4-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        207.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQJ 
_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        7H9C 
_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.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 
A1AQJ C4  C1  C 0 1 Y N N N N N 16.244 -0.936 17.915 0.958  0.261  -0.338 C4  A1AQJ 1  
A1AQJ C5  C2  C 0 1 Y N N N N N 15.730 -1.037 19.204 2.014  0.809  0.390  C5  A1AQJ 2  
A1AQJ C6  C3  C 0 1 N N N N N N 15.747 0.145  17.010 -0.333 0.978  -0.428 C6  A1AQJ 3  
A1AQJ C7  C4  C 0 1 N N N N N N 16.151 2.248  15.798 -2.780 0.963  -0.614 C7  A1AQJ 4  
A1AQJ C8  C5  C 0 1 N N N N N N 17.131 2.424  14.676 -3.728 0.566  0.522  C8  A1AQJ 5  
A1AQJ C10 C6  C 0 1 N N N N N N 17.971 1.316  17.128 -1.501 -1.163 -0.153 C10 A1AQJ 6  
A1AQJ N   N1  N 0 1 N N N N N N 16.585 1.152  16.673 -1.490 0.288  -0.399 N   A1AQJ 7  
A1AQJ C   C7  C 0 1 Y N N N N N 16.175 -2.047 20.047 3.219  0.132  0.469  C   A1AQJ 8  
A1AQJ O   O1  O 0 1 N N N N N N 15.721 -2.094 21.328 4.251  0.663  1.178  O   A1AQJ 9  
A1AQJ C1  C8  C 0 1 Y N N N N N 17.114 -2.971 19.606 3.375  -1.088 -0.174 C1  A1AQJ 10 
A1AQJ C2  C9  C 0 1 Y N N N N N 17.623 -2.865 18.324 2.329  -1.632 -0.897 C2  A1AQJ 11 
A1AQJ C3  C10 C 0 1 Y N N N N N 17.193 -1.853 17.483 1.125  -0.963 -0.987 C3  A1AQJ 12 
A1AQJ C9  C11 C 0 1 N N N N N N 18.875 1.538  15.945 -2.512 -1.456 0.961  C9  A1AQJ 13 
A1AQJ O1  O2  O 0 1 N N N N N N 14.592 0.108  16.619 -0.349 2.189  -0.527 O1  A1AQJ 14 
A1AQJ O2  O3  O 0 1 N N N N N N 18.451 2.650  15.163 -3.767 -0.859 0.627  O2  A1AQJ 15 
A1AQJ H4  H1  H 0 1 N N N N N N 14.987 -0.332 19.548 1.892  1.759  0.890  H4  A1AQJ 16 
A1AQJ H6  H2  H 0 1 N N N N N N 15.160 2.013  15.383 -3.202 0.652  -1.570 H6  A1AQJ 17 
A1AQJ H5  H3  H 0 1 N N N N N N 16.093 3.179  16.381 -2.634 2.043  -0.611 H5  A1AQJ 18 
A1AQJ H7  H4  H 0 1 N N N N N N 17.130 1.516  14.055 -3.370 0.990  1.460  H7  A1AQJ 19 
A1AQJ H8  H5  H 0 1 N N N N N N 16.823 3.286  14.065 -4.729 0.943  0.310  H8  A1AQJ 20 
A1AQJ H12 H6  H 0 1 N N N N N N 18.288 0.410  17.665 -1.795 -1.688 -1.062 H12 A1AQJ 21 
A1AQJ H11 H7  H 0 1 N N N N N N 18.033 2.183  17.803 -0.508 -1.491 0.156  H11 A1AQJ 22 
A1AQJ H   H8  H 0 1 N N N N N N 15.089 -1.398 21.466 4.832  1.234  0.659  H   A1AQJ 23 
A1AQJ H1  H9  H 0 1 N N N N N N 17.444 -3.766 20.259 4.316  -1.614 -0.111 H1  A1AQJ 24 
A1AQJ H2  H10 H 0 1 N N N N N N 18.359 -3.575 17.978 2.456  -2.581 -1.396 H2  A1AQJ 25 
A1AQJ H3  H11 H 0 1 N N N N N N 17.598 -1.776 16.485 0.310  -1.391 -1.552 H3  A1AQJ 26 
A1AQJ H10 H12 H 0 1 N N N N N N 18.868 0.636  15.316 -2.638 -2.534 1.065  H10 A1AQJ 27 
A1AQJ H9  H13 H 0 1 N N N N N N 19.897 1.725  16.307 -2.149 -1.040 1.901  H9  A1AQJ 28 
# 
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 
A1AQJ O   C   SING N N 1  
A1AQJ C   C1  SING Y N 2  
A1AQJ C1  C2  DOUB Y N 3  
A1AQJ C2  C3  SING Y N 4  
A1AQJ C3  C4  DOUB Y N 5  
A1AQJ C5  C4  SING Y N 6  
A1AQJ C   C5  DOUB Y N 7  
A1AQJ C4  C6  SING N N 8  
A1AQJ C6  O1  DOUB N N 9  
A1AQJ N   C6  SING N N 10 
A1AQJ N   C7  SING N N 11 
A1AQJ C7  C8  SING N N 12 
A1AQJ C8  O2  SING N N 13 
A1AQJ O2  C9  SING N N 14 
A1AQJ C9  C10 SING N N 15 
A1AQJ C10 N   SING N N 16 
A1AQJ C5  H4  SING N N 17 
A1AQJ C7  H6  SING N N 18 
A1AQJ C7  H5  SING N N 19 
A1AQJ C8  H7  SING N N 20 
A1AQJ C8  H8  SING N N 21 
A1AQJ C10 H12 SING N N 22 
A1AQJ C10 H11 SING N N 23 
A1AQJ O   H   SING N N 24 
A1AQJ C1  H1  SING N N 25 
A1AQJ C2  H2  SING N N 26 
A1AQJ C3  H3  SING N N 27 
A1AQJ C9  H10 SING N N 28 
A1AQJ C9  H9  SING N N 29 
# 
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 
A1AQJ SMILES           ACDLabs              12.01 "O=C(c1cccc(O)c1)N1CCOCC1"                                                       
A1AQJ InChI            InChI                1.06  "InChI=1S/C11H13NO3/c13-10-3-1-2-9(8-10)11(14)12-4-6-15-7-5-12/h1-3,8,13H,4-7H2" 
A1AQJ InChIKey         InChI                1.06  PELYAGCBLDBUTI-UHFFFAOYSA-N                                                      
A1AQJ SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(c1)C(=O)N2CCOCC2"                                                       
A1AQJ SMILES           CACTVS               3.385 "Oc1cccc(c1)C(=O)N2CCOCC2"                                                       
A1AQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)C(=O)N2CCOCC2"                                                     
A1AQJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)C(=O)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 
A1AQJ "SYSTEMATIC NAME" ACDLabs              12.01 "(3-hydroxyphenyl)(morpholin-4-yl)methanone" 
A1AQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3-hydroxyphenyl)-morpholin-4-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQJ "Create component" 2024-04-29 RCSB 
A1AQJ "Initial release"  2024-05-29 RCSB 
# 
