data_A1BSB
# 
_chem_comp.id                                    A1BSB 
_chem_comp.name                                  "(2S)-4-[(2-methoxyphenyl)acetyl]morpholine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        278.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSB 
_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        7HVZ 
_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 
A1BSB N1  N1  N 0 1 N N N N N N 11.092 15.634 17.504 4.475  0.837  -2.193 N1  A1BSB 1  
A1BSB C4  C1  C 0 1 Y N N N N N 5.917  12.986 25.567 -4.121 2.190  0.130  C4  A1BSB 2  
A1BSB C5  C2  C 0 1 Y N N N N N 6.754  13.935 25.009 -2.925 1.763  0.678  C5  A1BSB 3  
A1BSB C6  C3  C 0 1 Y N N N N N 7.801  13.559 24.175 -2.543 0.441  0.558  C6  A1BSB 4  
A1BSB C7  C4  C 0 1 N N N N N N 8.848  14.549 23.726 -1.239 -0.023 1.156  C7  A1BSB 5  
A1BSB C8  C5  C 0 1 N N N N N N 8.671  14.844 22.252 -0.164 0.009  0.100  C8  A1BSB 6  
A1BSB C10 C6  C 0 1 N N N N N N 11.920 16.454 21.514 2.675  -0.034 2.231  C10 A1BSB 7  
A1BSB C13 C7  C 0 1 N N N N N N 9.598  15.487 20.143 2.160  -0.344 -0.605 C13 A1BSB 8  
A1BSB O3  O1  O 0 1 N N N N N N 9.600  17.328 17.584 5.532  -0.306 -0.612 O3  A1BSB 9  
A1BSB C12 C8  C 0 1 N N N N N N 10.362 16.533 18.142 4.534  0.288  -0.963 C12 A1BSB 10 
A1BSB C11 C9  C 0 1 N N R N N N 10.493 16.598 19.649 3.361  0.412  -0.025 C11 A1BSB 11 
A1BSB O2  O2  O 0 1 N N N N N N 11.841 16.362 20.083 3.703  -0.149 1.244  O2  A1BSB 12 
A1BSB C9  C10 C 0 1 N N N N N N 11.133 15.322 22.154 1.440  -0.813 1.767  C9  A1BSB 13 
A1BSB N   N2  N 0 1 N N N N N N 9.773  15.244 21.579 1.093  -0.368 0.408  N   A1BSB 14 
A1BSB O1  O3  O 0 1 N N N N N N 7.589  14.656 21.698 -0.429 0.373  -1.026 O1  A1BSB 15 
A1BSB C1  C11 C 0 1 Y N N N N N 7.927  12.216 23.839 -3.359 -0.459 -0.111 C1  A1BSB 16 
A1BSB O   O4  O 0 1 N N N N N N 8.756  11.965 22.777 -2.982 -1.758 -0.235 O   A1BSB 17 
A1BSB C   C12 C 0 1 N N N N N N 9.619  10.832 22.855 -3.870 -2.627 -0.942 C   A1BSB 18 
A1BSB C3  C13 C 0 1 Y N N N N N 6.125  11.656 25.313 -4.940 1.294  -0.533 C3  A1BSB 19 
A1BSB C2  C14 C 0 1 Y N N N N N 7.125  11.259 24.438 -4.559 -0.028 -0.659 C2  A1BSB 20 
A1BSB H15 H1  H 0 1 N N N N N N 11.046 15.569 16.507 5.231  0.758  -2.796 H15 A1BSB 21 
A1BSB H14 H2  H 0 1 N N N N N N 11.690 15.019 18.018 3.676  1.309  -2.475 H14 A1BSB 22 
A1BSB H6  H3  H 0 1 N N N N N N 5.100  13.293 26.203 -4.418 3.224  0.224  H6  A1BSB 23 
A1BSB H7  H4  H 0 1 N N N N N N 6.592  14.981 25.224 -2.290 2.464  1.198  H7  A1BSB 24 
A1BSB H8  H5  H 0 1 N N N N N N 8.741  15.481 24.301 -0.961 0.636  1.978  H8  A1BSB 25 
A1BSB H9  H6  H 0 1 N N N N N N 9.849  14.126 23.897 -1.353 -1.041 1.528  H9  A1BSB 26 
A1BSB H13 H7  H 0 1 N N N N N N 11.502 17.418 21.840 3.031  -0.444 3.176  H13 A1BSB 27 
A1BSB H12 H8  H 0 1 N N N N N N 12.973 16.387 21.825 2.416  1.016  2.365  H12 A1BSB 28 
A1BSB H16 H9  H 0 1 N N N N N N 8.550  15.763 19.954 1.804  0.163  -1.502 H16 A1BSB 29 
A1BSB H17 H10 H 0 1 N N N N N N 9.839  14.565 19.594 2.454  -1.364 -0.853 H17 A1BSB 30 
A1BSB H   H11 H 0 1 N N N N N N 10.125 17.568 20.015 3.103  1.464  0.098  H   A1BSB 31 
A1BSB H10 H12 H 0 1 N N N N N N 11.058 15.501 23.237 1.661  -1.880 1.758  H10 A1BSB 32 
A1BSB H11 H13 H 0 1 N N N N N N 11.656 14.371 21.975 0.607  -0.616 2.442  H11 A1BSB 33 
A1BSB H1  H14 H 0 1 N N N N N N 10.218 10.763 21.935 -3.450 -3.633 -0.967 H1  A1BSB 34 
A1BSB H2  H15 H 0 1 N N N N N N 10.288 10.940 23.721 -4.836 -2.649 -0.437 H2  A1BSB 35 
A1BSB H3  H16 H 0 1 N N N N N N 9.016  9.919  22.969 -4.001 -2.262 -1.961 H3  A1BSB 36 
A1BSB H5  H17 H 0 1 N N N N N N 5.507  10.913 25.796 -5.873 1.630  -0.959 H5  A1BSB 37 
A1BSB H4  H18 H 0 1 N N N N N N 7.277  10.211 24.225 -5.196 -0.726 -1.181 H4  A1BSB 38 
# 
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 
A1BSB C   O   SING N N 1  
A1BSB O   C1  SING N N 2  
A1BSB C1  C2  DOUB Y N 3  
A1BSB C2  C3  SING Y N 4  
A1BSB C3  C4  DOUB Y N 5  
A1BSB C4  C5  SING Y N 6  
A1BSB C5  C6  DOUB Y N 7  
A1BSB C1  C6  SING Y N 8  
A1BSB C6  C7  SING N N 9  
A1BSB C7  C8  SING N N 10 
A1BSB O1  C8  DOUB N N 11 
A1BSB C8  N   SING N N 12 
A1BSB N   C9  SING N N 13 
A1BSB C9  C10 SING N N 14 
A1BSB C10 O2  SING N N 15 
A1BSB O2  C11 SING N N 16 
A1BSB C11 C12 SING N N 17 
A1BSB N1  C12 SING N N 18 
A1BSB C12 O3  DOUB N N 19 
A1BSB C13 C11 SING N N 20 
A1BSB N   C13 SING N N 21 
A1BSB N1  H15 SING N N 22 
A1BSB N1  H14 SING N N 23 
A1BSB C4  H6  SING N N 24 
A1BSB C5  H7  SING N N 25 
A1BSB C7  H8  SING N N 26 
A1BSB C7  H9  SING N N 27 
A1BSB C10 H13 SING N N 28 
A1BSB C10 H12 SING N N 29 
A1BSB C13 H16 SING N N 30 
A1BSB C13 H17 SING N N 31 
A1BSB C11 H   SING N N 32 
A1BSB C9  H10 SING N N 33 
A1BSB C9  H11 SING N N 34 
A1BSB C   H1  SING N N 35 
A1BSB C   H2  SING N N 36 
A1BSB C   H3  SING N N 37 
A1BSB C3  H5  SING N N 38 
A1BSB C2  H4  SING N N 39 
# 
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 
A1BSB SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC)N1CC(OCC1)C(N)=O"                                                                                       
A1BSB InChI            InChI                1.06    "InChI=1S/C14H18N2O4/c1-19-11-5-3-2-4-10(11)8-13(17)16-6-7-20-12(9-16)14(15)18/h2-5,12H,6-9H2,1H3,(H2,15,18)/t12-/m0/s1" 
A1BSB InChIKey         InChI                1.06    KJLPLKHZEUNURY-LBPRGKRZSA-N                                                                                              
A1BSB SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2CCO[C@H](C2)C(N)=O"                                                                                   
A1BSB SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2CCO[CH](C2)C(N)=O"                                                                                    
A1BSB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCO[C@H](C2)C(=O)N"                                                                                   
A1BSB SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCOC(C2)C(=O)N"                                                                                       
# 
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 
A1BSB "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-4-[(2-methoxyphenyl)acetyl]morpholine-2-carboxamide"        
A1BSB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-4-[2-(2-methoxyphenyl)ethanoyl]morpholine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BSB "Create component" 2025-01-14 RCSB 
A1BSB "Initial release"  2025-02-26 RCSB 
# 
