data_A1B3D
# 
_chem_comp.id                                    A1B3D 
_chem_comp.name                                  "(2S)-4-{[2-(methylsulfanyl)phenyl]acetyl}morpholine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        294.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3D 
_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        7I4W 
_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 
A1B3D N1  N1  N 0 1 N N N N N N 11.488 14.717 17.621 4.442  -0.837 -2.236 N1  A1B3D 1  
A1B3D C4  C1  C 0 1 Y N N N N N 6.876  11.464 26.104 -4.342 1.931  -0.780 C4  A1B3D 2  
A1B3D C5  C2  C 0 1 Y N N N N N 7.610  12.498 25.554 -3.116 2.025  -0.147 C5  A1B3D 3  
A1B3D C6  C3  C 0 1 Y N N N N N 8.664  12.249 24.676 -2.466 0.882  0.274  C6  A1B3D 4  
A1B3D C7  C4  C 0 1 N N N N N N 9.514  13.405 24.192 -1.130 0.985  0.964  C7  A1B3D 5  
A1B3D C8  C5  C 0 1 N N N N N N 9.249  13.751 22.737 -0.027 0.806  -0.048 C8  A1B3D 6  
A1B3D C10 C6  C 0 1 N N N N N N 12.402 15.367 22.048 2.620  0.015  2.182  C10 A1B3D 7  
A1B3D C13 C7  C 0 1 N N N N N N 9.875  15.067 20.765 2.355  0.688  -0.626 C13 A1B3D 8  
A1B3D O2  O1  O 0 1 N N N N N N 10.541 16.636 18.331 5.629  -0.108 -0.510 O2  A1B3D 9  
A1B3D C12 C8  C 0 1 N N N N N N 11.050 15.533 18.566 4.548  -0.428 -0.956 C12 A1B3D 10 
A1B3D C11 C9  C 0 1 N N S N N N 11.200 15.067 20.016 3.323  -0.369 -0.081 C11 A1B3D 11 
A1B3D O1  O2  O 0 1 N N N N N N 12.161 15.874 20.720 3.705  -0.015 1.251  O1  A1B3D 12 
A1B3D C9  C10 C 0 1 N N N N N N 11.133 15.387 22.873 1.616  1.091  1.753  C9  A1B3D 13 
A1B3D N   N2  N 0 1 N N N N N N 10.058 14.673 22.166 1.261  0.859  0.344  N   A1B3D 14 
A1B3D O   O3  O 0 1 N N N N N N 8.330  13.227 22.121 -0.300 0.614  -1.214 O   A1B3D 15 
A1B3D C1  C11 C 0 1 Y N N N N N 8.931  10.917 24.326 -3.045 -0.363 0.062  C1  A1B3D 16 
A1B3D S   S1  S 0 1 N N N N N N 10.137 10.666 23.060 -2.217 -1.825 0.592  S   A1B3D 17 
A1B3D C   C12 C 0 1 N N N N N N 10.291 8.872  22.955 -3.354 -3.145 0.088  C   A1B3D 18 
A1B3D C3  C13 C 0 1 Y N N N N N 7.182  10.158 25.793 -4.924 0.695  -0.988 C3  A1B3D 19 
A1B3D C2  C14 C 0 1 Y N N N N N 8.203  9.875  24.902 -4.278 -0.453 -0.574 C2  A1B3D 20 
A1B3D H15 H1  H 0 1 N N N N N N 11.416 14.981 16.659 5.231  -0.876 -2.800 H15 A1B3D 21 
A1B3D H14 H2  H 0 1 N N N N N N 11.891 13.836 17.869 3.578  -1.097 -2.593 H14 A1B3D 22 
A1B3D H6  H3  H 0 1 N N N N N N 6.061  11.681 26.779 -4.848 2.827  -1.109 H6  A1B3D 23 
A1B3D H7  H4  H 0 1 N N N N N N 7.362  13.518 25.809 -2.666 2.993  0.017  H7  A1B3D 24 
A1B3D H8  H5  H 0 1 N N N N N N 9.294  14.288 24.810 -1.037 1.964  1.433  H8  A1B3D 25 
A1B3D H9  H6  H 0 1 N N N N N N 10.574 13.134 24.303 -1.054 0.209  1.726  H9  A1B3D 26 
A1B3D H12 H7  H 0 1 N N N N N N 13.161 15.993 22.540 2.127  -0.957 2.198  H12 A1B3D 27 
A1B3D H13 H8  H 0 1 N N N N N N 12.769 14.333 21.977 3.001  0.247  3.177  H13 A1B3D 28 
A1B3D H16 H9  H 0 1 N N N N N N 9.443  16.078 20.730 2.880  1.633  -0.758 H16 A1B3D 29 
A1B3D H17 H10 H 0 1 N N N N N N 9.188  14.358 20.280 1.950  0.356  -1.582 H17 A1B3D 30 
A1B3D H   H11 H 0 1 N N N N N N 11.566 14.030 19.992 2.833  -1.342 -0.074 H   A1B3D 31 
A1B3D H11 H12 H 0 1 N N N N N N 10.826 16.430 23.043 0.722  1.026  2.372  H11 A1B3D 32 
A1B3D H10 H13 H 0 1 N N N N N N 11.320 14.897 23.840 2.067  2.078  1.861  H10 A1B3D 33 
A1B3D H2  H14 H 0 1 N N N N N N 11.030 8.611  22.183 -2.937 -4.112 0.370  H2  A1B3D 34 
A1B3D H1  H15 H 0 1 N N N N N N 10.621 8.475  23.926 -4.315 -3.005 0.583  H1  A1B3D 35 
A1B3D H3  H16 H 0 1 N N N N N N 9.316  8.435  22.692 -3.494 -3.111 -0.993 H3  A1B3D 36 
A1B3D H5  H17 H 0 1 N N N N N N 6.624  9.352  26.246 -5.882 0.626  -1.482 H5  A1B3D 37 
A1B3D H4  H18 H 0 1 N N N N N N 8.436  8.850  24.653 -4.731 -1.419 -0.741 H4  A1B3D 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 
A1B3D C   S   SING N N 1  
A1B3D S   C1  SING N N 2  
A1B3D C1  C2  DOUB Y N 3  
A1B3D C2  C3  SING Y N 4  
A1B3D C3  C4  DOUB Y N 5  
A1B3D C4  C5  SING Y N 6  
A1B3D C5  C6  DOUB Y N 7  
A1B3D C1  C6  SING Y N 8  
A1B3D C6  C7  SING N N 9  
A1B3D C7  C8  SING N N 10 
A1B3D O   C8  DOUB N N 11 
A1B3D C8  N   SING N N 12 
A1B3D N   C9  SING N N 13 
A1B3D C9  C10 SING N N 14 
A1B3D C10 O1  SING N N 15 
A1B3D O1  C11 SING N N 16 
A1B3D C11 C12 SING N N 17 
A1B3D N1  C12 SING N N 18 
A1B3D C12 O2  DOUB N N 19 
A1B3D C13 C11 SING N N 20 
A1B3D N   C13 SING N N 21 
A1B3D N1  H15 SING N N 22 
A1B3D N1  H14 SING N N 23 
A1B3D C4  H6  SING N N 24 
A1B3D C5  H7  SING N N 25 
A1B3D C7  H8  SING N N 26 
A1B3D C7  H9  SING N N 27 
A1B3D C10 H12 SING N N 28 
A1B3D C10 H13 SING N N 29 
A1B3D C13 H16 SING N N 30 
A1B3D C13 H17 SING N N 31 
A1B3D C11 H   SING N N 32 
A1B3D C9  H11 SING N N 33 
A1B3D C9  H10 SING N N 34 
A1B3D C   H2  SING N N 35 
A1B3D C   H1  SING N N 36 
A1B3D C   H3  SING N N 37 
A1B3D C3  H5  SING N N 38 
A1B3D 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 
A1B3D SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CC(OCC1)C(N)=O"                                                                                        
A1B3D InChI            InChI                1.06    "InChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-10(12)8-13(17)16-6-7-19-11(9-16)14(15)18/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1" 
A1B3D InChIKey         InChI                1.06    CBMRPEIYSTUDMN-NSHDSACASA-N                                                                                               
A1B3D SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCO[C@@H](C2)C(N)=O"                                                                                   
A1B3D SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCO[CH](C2)C(N)=O"                                                                                     
A1B3D SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCO[C@@H](C2)C(=O)N"                                                                                   
A1B3D SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=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 
A1B3D "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-4-{[2-(methylsulfanyl)phenyl]acetyl}morpholine-2-carboxamide"      
A1B3D "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-4-[2-(2-methylsulfanylphenyl)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 
A1B3D "Create component" 2025-03-21 RCSB 
A1B3D "Initial release"  2025-04-02 RCSB 
# 
