data_A1B3K
# 
_chem_comp.id                                    A1B3K 
_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                     A1B3K 
_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        7I53 
_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 
A1B3K N1  N1  N 0 1 N N N N N N 11.658 13.613 17.996 -5.755 -0.167 2.228  N1  A1B3K 1  
A1B3K C4  C1  C 0 1 Y N N N N N 7.369  10.292 26.352 3.819  0.147  0.094  C4  A1B3K 2  
A1B3K C5  C2  C 0 1 N N N N N N 6.256  10.657 27.283 4.915  1.181  0.117  C5  A1B3K 3  
A1B3K C6  C3  C 0 1 Y N N N N N 8.293  11.254 25.970 2.623  0.424  -0.543 C6  A1B3K 4  
A1B3K C7  C4  C 0 1 Y N N N N N 9.279  10.992 25.032 1.617  -0.522 -0.566 C7  A1B3K 5  
A1B3K C8  C5  C 0 1 N N N N N N 10.185 12.091 24.528 0.313  -0.220 -1.260 C8  A1B3K 6  
A1B3K C10 C6  C 0 1 N N N N N N 11.577 14.271 23.341 -2.300 0.495  -2.060 C10 A1B3K 7  
A1B3K C13 C7  C 0 1 N N N N N N 11.215 14.451 18.919 -5.073 0.676  1.428  C13 A1B3K 8  
A1B3K O2  O1  O 0 1 N N N N N N 10.792 15.577 18.651 -5.282 1.869  1.485  O2  A1B3K 9  
A1B3K C12 C8  C 0 1 N N S N N N 11.337 13.952 20.352 -4.049 0.135  0.463  C12 A1B3K 10 
A1B3K S   S1  S 0 1 N N N N N N 12.725 14.962 20.931 -4.813 -0.092 -1.170 S   A1B3K 11 
A1B3K C11 C9  C 0 1 N N N N N N 12.856 14.167 22.550 -3.393 -0.571 -2.199 C11 A1B3K 12 
A1B3K C14 C10 C 0 1 N N N N N N 10.171 14.151 21.314 -2.891 1.130  0.333  C14 A1B3K 13 
A1B3K N   N2  N 0 1 N N N N N N 10.467 13.618 22.648 -1.928 0.631  -0.651 N   A1B3K 14 
A1B3K C9  C11 C 0 1 N N N N N N 9.776  12.580 23.150 -0.684 0.294  -0.255 C9  A1B3K 15 
A1B3K O1  O2  O 0 1 N N N N N N 8.881  12.048 22.534 -0.368 0.404  0.911  O1  A1B3K 16 
A1B3K C1  C12 C 0 1 Y N N N N N 9.360  9.704  24.505 1.806  -1.750 0.051  C1  A1B3K 17 
A1B3K O   O3  O 0 1 N N N N N N 10.331 9.527  23.569 0.816  -2.680 0.035  O   A1B3K 18 
A1B3K C   C13 C 0 1 N N N N N N 10.291 8.324  22.818 1.079  -3.920 0.695  C   A1B3K 19 
A1B3K F2  F1  F 0 1 N N N N N N 5.557  11.654 26.882 4.768  1.990  1.249  F2  A1B3K 20 
A1B3K F1  F2  F 0 1 N N N N N N 6.704  11.001 28.457 6.159  0.541  0.160  F1  A1B3K 21 
A1B3K F   F3  F 0 1 N N N N N N 5.358  9.722  27.402 4.836  1.971  -1.034 F   A1B3K 22 
A1B3K C3  C14 C 0 1 Y N N N N N 7.477  9.013  25.818 4.013  -1.078 0.704  C3  A1B3K 23 
A1B3K C2  C15 C 0 1 Y N N N N N 8.473  8.710  24.904 3.007  -2.025 0.689  C2  A1B3K 24 
A1B3K H14 H1  H 0 1 N N N N N N 11.659 13.884 17.033 -6.414 0.181  2.850  H14 A1B3K 25 
A1B3K H13 H2  H 0 1 N N N N N N 11.992 12.708 18.261 -5.591 -1.122 2.180  H13 A1B3K 26 
A1B3K H6  H3  H 0 1 N N N N N N 8.242  12.236 26.417 2.476  1.380  -1.023 H6  A1B3K 27 
A1B3K H7  H4  H 0 1 N N N N N N 10.143 12.936 25.231 0.478  0.536  -2.028 H7  A1B3K 28 
A1B3K H8  H5  H 0 1 N N N N N N 11.214 11.707 24.477 -0.071 -1.129 -1.722 H8  A1B3K 29 
A1B3K H10 H6  H 0 1 N N N N N N 11.332 15.333 23.488 -1.427 0.198  -2.640 H10 A1B3K 30 
A1B3K H9  H7  H 0 1 N N N N N N 11.721 13.789 24.319 -2.675 1.449  -2.430 H9  A1B3K 31 
A1B3K H   H8  H 0 1 N N N N N N 11.672 12.904 20.367 -3.673 -0.821 0.827  H   A1B3K 32 
A1B3K H11 H9  H 0 1 N N N N N N 13.664 14.651 23.118 -3.704 -0.642 -3.241 H11 A1B3K 33 
A1B3K H12 H10 H 0 1 N N N N N N 13.097 13.104 22.404 -3.008 -1.534 -1.864 H12 A1B3K 34 
A1B3K H15 H11 H 0 1 N N N N N N 9.960  15.227 21.400 -3.276 2.095  0.006  H15 A1B3K 35 
A1B3K H16 H12 H 0 1 N N N N N N 9.286  13.635 20.913 -2.398 1.242  1.298  H16 A1B3K 36 
A1B3K H2  H13 H 0 1 N N N N N N 11.127 8.310  22.103 0.208  -4.570 0.607  H2  A1B3K 37 
A1B3K H1  H14 H 0 1 N N N N N N 10.376 7.464  23.499 1.940  -4.402 0.233  H1  A1B3K 38 
A1B3K H3  H15 H 0 1 N N N N N N 9.339  8.265  22.271 1.288  -3.734 1.748  H3  A1B3K 39 
A1B3K H5  H16 H 0 1 N N N N N N 6.777  8.248  26.119 4.948  -1.292 1.200  H5  A1B3K 40 
A1B3K H4  H17 H 0 1 N N N N N N 8.560  7.710  24.505 3.157  -2.980 1.170  H4  A1B3K 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 
A1B3K C   O   SING N N 1  
A1B3K O   C1  SING N N 2  
A1B3K C1  C2  DOUB Y N 3  
A1B3K C2  C3  SING Y N 4  
A1B3K C3  C4  DOUB Y N 5  
A1B3K C5  C4  SING N N 6  
A1B3K F   C5  SING N N 7  
A1B3K F1  C5  SING N N 8  
A1B3K F2  C5  SING N N 9  
A1B3K C4  C6  SING Y N 10 
A1B3K C6  C7  DOUB Y N 11 
A1B3K C1  C7  SING Y N 12 
A1B3K C7  C8  SING N N 13 
A1B3K C8  C9  SING N N 14 
A1B3K O1  C9  DOUB N N 15 
A1B3K C9  N   SING N N 16 
A1B3K N   C10 SING N N 17 
A1B3K C10 C11 SING N N 18 
A1B3K C11 S   SING N N 19 
A1B3K S   C12 SING N N 20 
A1B3K C12 C13 SING N N 21 
A1B3K N1  C13 SING N N 22 
A1B3K C13 O2  DOUB N N 23 
A1B3K C14 C12 SING N N 24 
A1B3K N   C14 SING N N 25 
A1B3K N1  H14 SING N N 26 
A1B3K N1  H13 SING N N 27 
A1B3K C6  H6  SING N N 28 
A1B3K C8  H7  SING N N 29 
A1B3K C8  H8  SING N N 30 
A1B3K C10 H10 SING N N 31 
A1B3K C10 H9  SING N N 32 
A1B3K C12 H   SING N N 33 
A1B3K C11 H11 SING N N 34 
A1B3K C11 H12 SING N N 35 
A1B3K C14 H15 SING N N 36 
A1B3K C14 H16 SING N N 37 
A1B3K C   H2  SING N N 38 
A1B3K C   H1  SING N N 39 
A1B3K C   H3  SING N N 40 
A1B3K C3  H5  SING N N 41 
A1B3K 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 
A1B3K SMILES           ACDLabs              14.52   "O=C(Cc1cc(ccc1OC)C(F)(F)F)N1CC(SCC1)C(N)=O"                                                                                                  
A1B3K 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)/t12-/m0/s1" 
A1B3K InChIKey         InChI                1.06    DNENLOCKKIRGNY-LBPRGKRZSA-N                                                                                                                   
A1B3K SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1CC(=O)N2CCS[C@@H](C2)C(N)=O)C(F)(F)F"                                                                                             
A1B3K SMILES           CACTVS               3.385   "COc1ccc(cc1CC(=O)N2CCS[CH](C2)C(N)=O)C(F)(F)F"                                                                                               
A1B3K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1CC(=O)N2CCS[C@@H](C2)C(=O)N)C(F)(F)F"                                                                                             
A1B3K 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 
A1B3K "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-4-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}thiomorpholine-2-carboxamide"        
A1B3K "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-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 
A1B3K "Create component" 2025-03-21 RCSB 
A1B3K "Initial release"  2025-04-02 RCSB 
# 
