data_A1B5H
# 
_chem_comp.id                                    A1B5H 
_chem_comp.name                                  "(3S)-1-{2-[2-(methylsulfanyl)phenyl]ethyl}-5-oxopyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        278.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5H 
_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        7I6W 
_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 
A1B5H N1  N1  N 0 1 N N N N N N 11.007 15.449 17.312 5.869  -0.654 0.481  N1  A1B5H 1  
A1B5H C4  C1  C 0 1 Y N N N N N 5.870  13.091 25.453 -4.347 1.998  -0.009 C4  A1B5H 2  
A1B5H C5  C2  C 0 1 Y N N N N N 6.495  14.015 24.634 -2.994 1.963  0.277  C5  A1B5H 3  
A1B5H C6  C3  C 0 1 Y N N N N N 7.394  13.609 23.651 -2.332 0.753  0.343  C6  A1B5H 4  
A1B5H C7  C4  C 0 1 N N N N N N 7.886  14.624 22.642 -0.858 0.717  0.654  C7  A1B5H 5  
A1B5H C8  C5  C 0 1 N N N N N N 9.251  15.199 23.002 -0.061 0.666  -0.651 C8  A1B5H 6  
A1B5H C10 C6  C 0 1 N N S N N N 10.908 15.795 19.699 3.446  -0.161 0.556  C10 A1B5H 7  
A1B5H C13 C7  C 0 1 N N N N N N 10.985 16.612 21.944 2.146  1.721  -0.214 C13 A1B5H 8  
A1B5H O1  O1  O 0 1 N N N N N N 11.384 17.090 22.998 1.761  2.865  -0.333 O1  A1B5H 9  
A1B5H C12 C8  C 0 1 N N N N N N 11.462 16.940 20.557 3.567  1.314  0.107  C12 A1B5H 10 
A1B5H C11 C9  C 0 1 N N N N N N 10.577 16.238 18.283 4.624  -0.969 0.075  C11 A1B5H 11 
A1B5H O   O2  O 0 1 N N N N N N 9.905  17.257 18.069 4.450  -1.903 -0.679 O   A1B5H 12 
A1B5H C9  C10 C 0 1 N N N N N N 9.661  15.358 20.461 2.146  -0.601 -0.152 C9  A1B5H 13 
A1B5H N   N2  N 0 1 N N N N N N 9.990  15.719 21.846 1.372  0.631  -0.348 N   A1B5H 14 
A1B5H C1  C11 C 0 1 Y N N N N N 7.691  12.245 23.539 -3.026 -0.430 0.121  C1  A1B5H 15 
A1B5H S   S1  S 0 1 N N N N N N 8.902  11.770 22.341 -2.183 -1.976 0.198  S   A1B5H 16 
A1B5H C   C12 C 0 1 N N N N N N 9.117  10.016 22.632 -3.496 -3.175 -0.162 C   A1B5H 17 
A1B5H C3  C13 C 0 1 Y N N N N N 6.135  11.749 25.309 -5.042 0.822  -0.224 C3  A1B5H 18 
A1B5H C2  C14 C 0 1 Y N N N N N 7.046  11.316 24.358 -4.385 -0.391 -0.165 C2  A1B5H 19 
A1B5H H15 H1  H 0 1 N N N N N N 10.792 15.666 16.360 6.008  0.094  1.084  H15 A1B5H 20 
A1B5H H14 H2  H 0 1 N N N N N N 11.547 14.636 17.530 6.627  -1.176 0.174  H14 A1B5H 21 
A1B5H H6  H3  H 0 1 N N N N N N 5.172  13.424 26.207 -4.863 2.945  -0.060 H6  A1B5H 22 
A1B5H H7  H4  H 0 1 N N N N N N 6.282  15.066 24.759 -2.455 2.883  0.448  H7  A1B5H 23 
A1B5H H9  H5  H 0 1 N N N N N N 7.958  14.136 21.659 -0.582 1.611  1.214  H9  A1B5H 24 
A1B5H H8  H6  H 0 1 N N N N N N 7.160  15.448 22.590 -0.634 -0.168 1.250  H8  A1B5H 25 
A1B5H H10 H7  H 0 1 N N N N N N 9.105  16.020 23.720 -0.337 -0.228 -1.211 H10 A1B5H 26 
A1B5H H11 H8  H 0 1 N N N N N N 9.851  14.405 23.470 -0.285 1.551  -1.248 H11 A1B5H 27 
A1B5H H   H9  H 0 1 N N N N N N 11.635 14.970 19.671 3.344  -0.232 1.639  H   A1B5H 28 
A1B5H H16 H10 H 0 1 N N N N N N 12.561 16.964 20.516 3.966  1.927  0.915  H16 A1B5H 29 
A1B5H H17 H11 H 0 1 N N N N N N 11.061 17.909 20.224 4.196  1.393  -0.780 H17 A1B5H 30 
A1B5H H13 H12 H 0 1 N N N N N N 9.494  14.275 20.362 2.376  -1.059 -1.114 H13 A1B5H 31 
A1B5H H12 H13 H 0 1 N N N N N N 8.771  15.900 20.110 1.593  -1.300 0.475  H12 A1B5H 32 
A1B5H H2  H14 H 0 1 N N N N N N 9.862  9.616  21.928 -3.083 -4.183 -0.141 H2  A1B5H 33 
A1B5H H1  H15 H 0 1 N N N N N N 9.464  9.855  23.663 -4.282 -3.089 0.589  H1  A1B5H 34 
A1B5H H3  H16 H 0 1 N N N N N N 8.157  9.499  22.483 -3.912 -2.973 -1.148 H3  A1B5H 35 
A1B5H H5  H17 H 0 1 N N N N N N 5.632  11.030 25.939 -6.098 0.853  -0.447 H5  A1B5H 36 
A1B5H H4  H18 H 0 1 N N N N N N 7.256  10.262 24.251 -4.927 -1.309 -0.338 H4  A1B5H 37 
# 
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 
A1B5H C   S   SING N N 1  
A1B5H S   C1  SING N N 2  
A1B5H C1  C2  DOUB Y N 3  
A1B5H C2  C3  SING Y N 4  
A1B5H C3  C4  DOUB Y N 5  
A1B5H C4  C5  SING Y N 6  
A1B5H C5  C6  DOUB Y N 7  
A1B5H C1  C6  SING Y N 8  
A1B5H C6  C7  SING N N 9  
A1B5H C7  C8  SING N N 10 
A1B5H C8  N   SING N N 11 
A1B5H N   C9  SING N N 12 
A1B5H C9  C10 SING N N 13 
A1B5H C11 C10 SING N N 14 
A1B5H N1  C11 SING N N 15 
A1B5H O   C11 DOUB N N 16 
A1B5H C10 C12 SING N N 17 
A1B5H C12 C13 SING N N 18 
A1B5H N   C13 SING N N 19 
A1B5H C13 O1  DOUB N N 20 
A1B5H N1  H15 SING N N 21 
A1B5H N1  H14 SING N N 22 
A1B5H C4  H6  SING N N 23 
A1B5H C5  H7  SING N N 24 
A1B5H C7  H9  SING N N 25 
A1B5H C7  H8  SING N N 26 
A1B5H C8  H10 SING N N 27 
A1B5H C8  H11 SING N N 28 
A1B5H C10 H   SING N N 29 
A1B5H C12 H16 SING N N 30 
A1B5H C12 H17 SING N N 31 
A1B5H C9  H13 SING N N 32 
A1B5H C9  H12 SING N N 33 
A1B5H C   H2  SING N N 34 
A1B5H C   H1  SING N N 35 
A1B5H C   H3  SING N N 36 
A1B5H C3  H5  SING N N 37 
A1B5H C2  H4  SING N N 38 
# 
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 
A1B5H SMILES           ACDLabs              14.52   "NC(=O)C1CC(=O)N(CCc2ccccc2SC)C1"                                                                                      
A1B5H InChI            InChI                1.06    "InChI=1S/C14H18N2O2S/c1-19-12-5-3-2-4-10(12)6-7-16-9-11(14(15)18)8-13(16)17/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1" 
A1B5H InChIKey         InChI                1.06    IVNOXRPABJYKCG-NSHDSACASA-N                                                                                            
A1B5H SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CCN2C[C@H](CC2=O)C(N)=O"                                                                                    
A1B5H SMILES           CACTVS               3.385   "CSc1ccccc1CCN2C[CH](CC2=O)C(N)=O"                                                                                     
A1B5H SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CCN2C[C@H](CC2=O)C(=O)N"                                                                                    
A1B5H SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CCN2CC(CC2=O)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 
A1B5H "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{2-[2-(methylsulfanyl)phenyl]ethyl}-5-oxopyrrolidine-3-carboxamide"             
A1B5H "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methylsulfanylphenyl)ethyl]-5-oxidanylidene-pyrrolidine-3-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 
A1B5H "Create component" 2025-03-24 RCSB 
A1B5H "Initial release"  2025-04-02 RCSB 
# 
