data_A1B3J
# 
_chem_comp.id                                    A1B3J 
_chem_comp.name                                  "(2S)-4-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}thiomorpholine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 F3 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                        362.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3J 
_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        7I52 
_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 
A1B3J N1  N1  N 0 1 N N N N N N 10.948 15.688 17.505 5.367  2.138  -1.712 N1  A1B3J 1  
A1B3J C4  C1  C 0 1 Y N N N N N 5.620  12.864 25.523 -3.596 0.514  -0.040 C4  A1B3J 2  
A1B3J C5  C2  C 0 1 N N N N N N 4.509  13.285 26.428 -4.333 1.828  -0.015 C5  A1B3J 3  
A1B3J C6  C3  C 0 1 Y N N N N N 6.396  13.834 24.913 -2.341 0.415  0.533  C6  A1B3J 4  
A1B3J C7  C4  C 0 1 Y N N N N N 7.485  13.516 24.120 -1.663 -0.789 0.510  C7  A1B3J 5  
A1B3J C8  C5  C 0 1 N N N N N N 8.442  14.602 23.696 -0.296 -0.896 1.135  C8  A1B3J 6  
A1B3J C10 C6  C 0 1 N N N N N N 10.890 15.236 22.412 2.450  -1.001 1.793  C10 A1B3J 7  
A1B3J C13 C7  C 0 1 N N N N N N 10.266 16.588 18.219 4.952  0.903  -1.369 C13 A1B3J 8  
A1B3J O2  O1  O 0 1 N N N N N N 9.642  17.533 17.726 5.454  -0.072 -1.889 O2  A1B3J 9  
A1B3J C12 C8  C 0 1 N N R N N N 10.280 16.553 19.735 3.864  0.732  -0.340 C12 A1B3J 10 
A1B3J S   S1  S 0 1 N N N N N N 12.016 16.551 20.279 4.606  0.601  1.314  S   A1B3J 11 
A1B3J C11 C9  C 0 1 N N N N N N 11.668 16.471 22.046 3.164  0.231  2.357  C11 A1B3J 12 
A1B3J C14 C10 C 0 1 N N N N N N 9.696  15.231 20.191 3.079  -0.552 -0.631 C14 A1B3J 13 
A1B3J N   N2  N 0 1 N N N N N N 9.626  15.145 21.653 2.063  -0.748 0.404  N   A1B3J 14 
A1B3J C9  C11 C 0 1 N N N N N N 8.444  14.788 22.193 0.757  -0.695 0.075  C9  A1B3J 15 
A1B3J O1  O2  O 0 1 N N N N N N 7.446  14.589 21.514 0.429  -0.485 -1.074 O1  A1B3J 16 
A1B3J C1  C12 C 0 1 Y N N N N N 7.756  12.175 23.866 -2.243 -1.899 -0.087 C1  A1B3J 17 
A1B3J O   O3  O 0 1 N N N N N N 8.664  11.959 22.861 -1.576 -3.082 -0.115 O   A1B3J 18 
A1B3J C   C13 C 0 1 N N N N N N 9.495  10.799 22.922 -2.231 -4.181 -0.751 C   A1B3J 19 
A1B3J F2  F1  F 0 1 N N N N N N 4.158  12.347 27.297 -4.010 2.566  -1.158 F2  A1B3J 20 
A1B3J F1  F2  F 0 1 N N N N N N 3.404  13.666 25.772 -5.711 1.589  0.012  F1  A1B3J 21 
A1B3J F   F3  F 0 1 N N N N N N 4.837  14.368 27.117 -3.962 2.549  1.125  F   A1B3J 22 
A1B3J C3  C14 C 0 1 Y N N N N N 5.955  11.529 25.318 -4.178 -0.593 -0.630 C3  A1B3J 23 
A1B3J C2  C15 C 0 1 Y N N N N N 7.007  11.178 24.482 -3.502 -1.797 -0.660 C2  A1B3J 24 
A1B3J H14 H1  H 0 1 N N N N N N 10.974 15.757 16.508 6.067  2.248  -2.374 H14 A1B3J 25 
A1B3J H13 H2  H 0 1 N N N N N N 11.433 14.946 17.968 4.963  2.918  -1.299 H13 A1B3J 26 
A1B3J H6  H3  H 0 1 N N N N N N 6.144  14.874 25.061 -1.890 1.280  0.997  H6  A1B3J 27 
A1B3J H7  H4  H 0 1 N N N N N N 8.143  15.547 24.172 -0.187 -0.132 1.904  H7  A1B3J 28 
A1B3J H8  H5  H 0 1 N N N N N N 9.457  14.331 24.024 -0.177 -1.882 1.582  H8  A1B3J 29 
A1B3J H9  H6  H 0 1 N N N N N N 10.660 15.265 23.487 3.120  -1.860 1.832  H9  A1B3J 30 
A1B3J H10 H7  H 0 1 N N N N N N 11.503 14.350 22.192 1.559  -1.208 2.386  H10 A1B3J 31 
A1B3J H   H8  H 0 1 N N N N N N 9.770  17.419 20.183 3.192  1.589  -0.372 H   A1B3J 32 
A1B3J H12 H9  H 0 1 N N N N N N 11.083 17.357 22.333 2.483  1.082  2.354  H12 A1B3J 33 
A1B3J H11 H10 H 0 1 N N N N N N 12.621 16.466 22.596 3.493  0.028  3.376  H11 A1B3J 34 
A1B3J H16 H11 H 0 1 N N N N N N 8.681  15.128 19.779 2.595  -0.468 -1.604 H16 A1B3J 35 
A1B3J H15 H12 H 0 1 N N N N N N 10.329 14.413 19.816 3.761  -1.402 -0.636 H15 A1B3J 36 
A1B3J H2  H13 H 0 1 N N N N N N 10.160 10.777 22.046 -1.591 -5.063 -0.704 H2  A1B3J 37 
A1B3J H1  H14 H 0 1 N N N N N N 10.099 10.829 23.841 -3.172 -4.388 -0.242 H1  A1B3J 38 
A1B3J H3  H15 H 0 1 N N N N N N 8.865  9.897  22.926 -2.429 -3.932 -1.794 H3  A1B3J 39 
A1B3J H5  H16 H 0 1 N N N N N N 5.389  10.755 25.816 -5.159 -0.513 -1.076 H5  A1B3J 40 
A1B3J H4  H17 H 0 1 N N N N N N 7.242  10.138 24.311 -3.955 -2.660 -1.125 H4  A1B3J 41 
# 
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 
A1B3J C   O   SING N N 1  
A1B3J O   C1  SING N N 2  
A1B3J C1  C2  DOUB Y N 3  
A1B3J C2  C3  SING Y N 4  
A1B3J C3  C4  DOUB Y N 5  
A1B3J C5  C4  SING N N 6  
A1B3J F   C5  SING N N 7  
A1B3J F1  C5  SING N N 8  
A1B3J F2  C5  SING N N 9  
A1B3J C4  C6  SING Y N 10 
A1B3J C6  C7  DOUB Y N 11 
A1B3J C1  C7  SING Y N 12 
A1B3J C7  C8  SING N N 13 
A1B3J C8  C9  SING N N 14 
A1B3J O1  C9  DOUB N N 15 
A1B3J C9  N   SING N N 16 
A1B3J N   C10 SING N N 17 
A1B3J C10 C11 SING N N 18 
A1B3J C11 S   SING N N 19 
A1B3J S   C12 SING N N 20 
A1B3J C12 C13 SING N N 21 
A1B3J N1  C13 SING N N 22 
A1B3J C13 O2  DOUB N N 23 
A1B3J C14 C12 SING N N 24 
A1B3J N   C14 SING N N 25 
A1B3J N1  H14 SING N N 26 
A1B3J N1  H13 SING N N 27 
A1B3J C6  H6  SING N N 28 
A1B3J C8  H7  SING N N 29 
A1B3J C8  H8  SING N N 30 
A1B3J C10 H9  SING N N 31 
A1B3J C10 H10 SING N N 32 
A1B3J C12 H   SING N N 33 
A1B3J C11 H12 SING N N 34 
A1B3J C11 H11 SING N N 35 
A1B3J C14 H16 SING N N 36 
A1B3J C14 H15 SING N N 37 
A1B3J C   H2  SING N N 38 
A1B3J C   H1  SING N N 39 
A1B3J C   H3  SING N N 40 
A1B3J C3  H5  SING N N 41 
A1B3J C2  H4  SING N N 42 
# 
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 
A1B3J SMILES           ACDLabs              14.52   "O=C(Cc1cc(ccc1OC)C(F)(F)F)N1CC(SCC1)C(N)=O"                                                                                       
A1B3J InChI            InChI                1.06    "InChI=1S/C15H17F3N2O3S/c1-23-11-3-2-10(15(16,17)18)6-9(11)7-13(21)20-4-5-24-12(8-20)14(19)22/h2-3,6,12H,4-5,7-8H2,1H3,(H2,19,22)" 
A1B3J InChIKey         InChI                1.06    DNENLOCKKIRGNY-UHFFFAOYSA-N                                                                                                        
A1B3J SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1CC(=O)N2CCS[C@H](C2)C(N)=O)C(F)(F)F"                                                                                   
A1B3J SMILES           CACTVS               3.385   "COc1ccc(cc1CC(=O)N2CCS[CH](C2)C(N)=O)C(F)(F)F"                                                                                    
A1B3J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1CC(=O)N2CCS[C@H](C2)C(=O)N)C(F)(F)F"                                                                                   
A1B3J SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1CC(=O)N2CCSC(C2)C(=O)N)C(F)(F)F"                                                                                       
# 
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 
A1B3J "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-4-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}thiomorpholine-2-carboxamide"        
A1B3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-4-[2-[2-methoxy-5-(trifluoromethyl)phenyl]ethanoyl]thiomorpholine-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 
A1B3J "Create component" 2025-03-21 RCSB 
A1B3J "Initial release"  2025-04-02 RCSB 
# 
