data_A1B23
# 
_chem_comp.id                                    A1B23 
_chem_comp.name                                  "4-{[2-(methylsulfanyl)phenyl]acetyl}piperazin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 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                     2025-03-21 
_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                        264.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B23 
_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        7I4N 
_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 
A1B23 N1  N1  N 0 1 N N N N N N 4.475 16.095 21.136 4.521  0.338  -0.296 N1  A1B23 1  
A1B23 C4  C1  C 0 1 Y N N N N N 6.054 13.048 25.912 -3.121 2.602  0.053  C4  A1B23 2  
A1B23 C5  C2  C 0 1 Y N N N N N 6.810 14.027 25.305 -1.846 2.177  0.382  C5  A1B23 3  
A1B23 C6  C3  C 0 1 Y N N N N N 7.764 13.715 24.338 -1.566 0.828  0.465  C6  A1B23 4  
A1B23 C7  C4  C 0 1 N N N N N N 8.488 14.829 23.638 -0.177 0.366  0.823  C7  A1B23 5  
A1B23 C8  C5  C 0 1 N N N N N N 7.613 16.053 23.745 0.598  0.083  -0.438 C8  A1B23 6  
A1B23 C10 C6  C 0 1 N N N N N N 4.339 16.799 22.379 3.865  0.310  -1.596 C10 A1B23 7  
A1B23 O1  O1  O 0 1 N N N N N N 5.157 14.246 20.126 4.565  0.135  1.883  O1  A1B23 8  
A1B23 C11 C7  C 0 1 N N N N N N 5.378 15.178 20.887 3.937  -0.000 0.854  C11 A1B23 9  
A1B23 C9  C8  C 0 1 N N N N N N 5.699 17.258 22.809 2.659  -0.632 -1.575 C9  A1B23 10 
A1B23 C12 C9  C 0 1 N N N N N N 6.678 15.268 21.632 2.536  -0.541 0.935  C12 A1B23 11 
A1B23 N   N2  N 0 1 N N N N N N 6.675 16.164 22.786 1.874  -0.346 -0.362 N   A1B23 12 
A1B23 O   O2  O 0 1 N N N N N N 7.729 16.847 24.665 0.075  0.240  -1.520 O   A1B23 13 
A1B23 C1  C10 C 0 1 Y N N N N N 7.952 12.379 23.997 -2.568 -0.104 0.218  C1  A1B23 14 
A1B23 S   S1  S 0 1 N N N N N N 9.117 11.954 22.734 -2.213 -1.827 0.316  S   A1B23 15 
A1B23 C   C11 C 0 1 N N N N N N 8.949 10.187 22.582 -3.806 -2.595 -0.088 C   A1B23 16 
A1B23 C3  C12 C 0 1 Y N N N N N 6.242 11.753 25.573 -4.121 1.678  -0.187 C3  A1B23 17 
A1B23 C2  C13 C 0 1 Y N N N N N 7.192 11.419 24.622 -3.847 0.326  -0.111 C2  A1B23 18 
A1B23 H13 H1  H 0 1 N N N N N N 3.832 16.321 20.404 5.450  0.618  -0.266 H13 A1B23 19 
A1B23 H5  H2  H 0 1 N N N N N N 5.316 13.314 26.654 -3.337 3.658  -0.011 H5  A1B23 20 
A1B23 H6  H3  H 0 1 N N N N N N 6.660 15.059 25.585 -1.069 2.902  0.573  H6  A1B23 21 
A1B23 H7  H4  H 0 1 N N N N N N 9.458 15.014 24.123 0.329  1.145  1.393  H7  A1B23 22 
A1B23 H8  H5  H 0 1 N N N N N N 8.650 14.570 22.581 -0.240 -0.542 1.423  H8  A1B23 23 
A1B23 H12 H6  H 0 1 N N N N N N 3.914 16.130 23.141 3.530  1.315  -1.851 H12 A1B23 24 
A1B23 H11 H7  H 0 1 N N N N N N 3.678 17.668 22.244 4.574  -0.034 -2.349 H11 A1B23 25 
A1B23 H9  H8  H 0 1 N N N N N N 5.634 17.655 23.833 2.045  -0.463 -2.459 H9  A1B23 26 
A1B23 H10 H9  H 0 1 N N N N N N 6.038 18.052 22.128 3.001  -1.667 -1.557 H10 A1B23 27 
A1B23 H15 H10 H 0 1 N N N N N N 6.938 14.259 21.986 2.568  -1.606 1.163  H15 A1B23 28 
A1B23 H14 H11 H 0 1 N N N N N N 7.448 15.620 20.930 1.986  -0.017 1.716  H14 A1B23 29 
A1B23 H1  H12 H 0 1 N N N N N N 9.641 9.817  21.811 -4.556 -2.280 0.637  H1  A1B23 30 
A1B23 H   H13 H 0 1 N N N N N N 9.187 9.712  23.545 -4.115 -2.287 -1.087 H   A1B23 31 
A1B23 H2  H14 H 0 1 N N N N N N 7.916 9.940  22.296 -3.705 -3.680 -0.058 H2  A1B23 32 
A1B23 H4  H15 H 0 1 N N N N N N 5.652 10.980 26.043 -5.115 2.013  -0.443 H4  A1B23 33 
A1B23 H3  H16 H 0 1 N N N N N N 7.339 10.380 24.366 -4.627 -0.395 -0.304 H3  A1B23 34 
# 
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 
A1B23 C   S   SING N N 1  
A1B23 S   C1  SING N N 2  
A1B23 C1  C2  DOUB Y N 3  
A1B23 C2  C3  SING Y N 4  
A1B23 C3  C4  DOUB Y N 5  
A1B23 C4  C5  SING Y N 6  
A1B23 C5  C6  DOUB Y N 7  
A1B23 C1  C6  SING Y N 8  
A1B23 C6  C7  SING N N 9  
A1B23 C7  C8  SING N N 10 
A1B23 O   C8  DOUB N N 11 
A1B23 C8  N   SING N N 12 
A1B23 N   C9  SING N N 13 
A1B23 C9  C10 SING N N 14 
A1B23 C10 N1  SING N N 15 
A1B23 N1  C11 SING N N 16 
A1B23 C11 O1  DOUB N N 17 
A1B23 C12 C11 SING N N 18 
A1B23 N   C12 SING N N 19 
A1B23 N1  H13 SING N N 20 
A1B23 C4  H5  SING N N 21 
A1B23 C5  H6  SING N N 22 
A1B23 C7  H7  SING N N 23 
A1B23 C7  H8  SING N N 24 
A1B23 C10 H12 SING N N 25 
A1B23 C10 H11 SING N N 26 
A1B23 C9  H9  SING N N 27 
A1B23 C9  H10 SING N N 28 
A1B23 C12 H15 SING N N 29 
A1B23 C12 H14 SING N N 30 
A1B23 C   H1  SING N N 31 
A1B23 C   H   SING N N 32 
A1B23 C   H2  SING N N 33 
A1B23 C3  H4  SING N N 34 
A1B23 C2  H3  SING N N 35 
# 
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 
A1B23 SMILES           ACDLabs              14.52   "O=C1CN(CCN1)C(=O)Cc1ccccc1SC"                                                                       
A1B23 InChI            InChI                1.06    "InChI=1S/C13H16N2O2S/c1-18-11-5-3-2-4-10(11)8-13(17)15-7-6-14-12(16)9-15/h2-5H,6-9H2,1H3,(H,14,16)" 
A1B23 InChIKey         InChI                1.06    DSPNJSCWZPVLHX-UHFFFAOYSA-N                                                                          
A1B23 SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCNC(=O)C2"                                                                       
A1B23 SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCNC(=O)C2"                                                                       
A1B23 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCNC(=O)C2"                                                                       
A1B23 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCNC(=O)C2"                                                                       
# 
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 
A1B23 "SYSTEMATIC NAME" ACDLabs              14.52   "4-{[2-(methylsulfanyl)phenyl]acetyl}piperazin-2-one"   
A1B23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[2-(2-methylsulfanylphenyl)ethanoyl]piperazin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B23 "Create component" 2025-03-21 RCSB 
A1B23 "Initial release"  2025-04-02 RCSB 
# 
