data_A1B22
# 
_chem_comp.id                                    A1B22 
_chem_comp.name                                  "1-(3-hydroxyazetidin-1-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N 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                        237.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B22 
_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        7I4M 
_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 
A1B22 C4  C1  C 0 1 Y N N N N N 5.903  12.845 25.459 3.276  2.121  -0.002 C4  A1B22 1  
A1B22 C5  C2  C 0 1 Y N N N N N 6.711  13.846 24.947 1.957  2.057  -0.413 C5  A1B22 2  
A1B22 C6  C3  C 0 1 Y N N N N N 7.734  13.555 24.048 1.316  0.837  -0.495 C6  A1B22 3  
A1B22 C7  C4  C 0 1 N N N N N N 8.682  14.651 23.613 -0.121 0.769  -0.943 C7  A1B22 4  
A1B22 C8  C5  C 0 1 N N N N N N 8.523  15.000 22.146 -1.024 0.757  0.264  C8  A1B22 5  
A1B22 C10 C6  C 0 1 N N N N N N 11.119 16.084 20.188 -4.276 -0.025 -0.112 C10 A1B22 6  
A1B22 O   O1  O 0 1 N N N N N N 7.433  14.952 21.602 -0.547 0.800  1.378  O   A1B22 7  
A1B22 N   N1  N 0 1 N N N N N N 9.640  15.352 21.478 -2.361 0.699  0.105  N   A1B22 8  
A1B22 C11 C7  C 0 1 N N N N N N 11.103 15.407 21.568 -3.262 0.638  -1.062 C11 A1B22 9  
A1B22 O1  O2  O 0 1 N N N N N N 11.908 15.456 19.174 -4.188 -1.451 -0.080 O1  A1B22 10 
A1B22 C9  C8  C 0 1 N N N N N N 9.613  15.803 20.083 -3.512 0.671  1.028  C9  A1B22 11 
A1B22 C1  C9  C 0 1 Y N N N N N 7.900  12.223 23.651 1.997  -0.328 -0.163 C1  A1B22 12 
A1B22 S   S1  S 0 1 N N N N N N 9.168  11.875 22.473 1.181  -1.886 -0.259 S   A1B22 13 
A1B22 C   C10 C 0 1 N N N N N N 9.210  10.077 22.468 2.466  -3.053 0.268  C   A1B22 14 
A1B22 C3  C11 C 0 1 Y N N N N N 6.096  11.539 25.083 3.959  0.963  0.324  C3  A1B22 15 
A1B22 C2  C12 C 0 1 Y N N N N N 7.087  11.219 24.174 3.323  -0.260 0.249  C2  A1B22 16 
A1B22 H5  H1  H 0 1 N N N N N N 5.117  13.093 26.157 3.776  3.076  0.061  H5  A1B22 17 
A1B22 H6  H2  H 0 1 N N N N N N 6.545  14.869 25.250 1.428  2.963  -0.671 H6  A1B22 18 
A1B22 H7  H3  H 0 1 N N N N N N 8.483  15.550 24.214 -0.351 1.638  -1.560 H7  A1B22 19 
A1B22 H8  H4  H 0 1 N N N N N N 9.715  14.315 23.787 -0.278 -0.140 -1.523 H8  A1B22 20 
A1B22 H11 H5  H 0 1 N N N N N N 11.317 17.162 20.277 -5.297 0.335  -0.240 H11 A1B22 21 
A1B22 H14 H6  H 0 1 N N N N N N 11.595 14.423 21.598 -2.908 -0.020 -1.856 H14 A1B22 22 
A1B22 H13 H7  H 0 1 N N N N N N 11.486 16.034 22.387 -3.576 1.616  -1.426 H13 A1B22 23 
A1B22 H12 H8  H 0 1 N N N N N N 12.823 15.675 19.304 -4.824 -1.871 0.515  H12 A1B22 24 
A1B22 H10 H9  H 0 1 N N N N N N 9.346  15.021 19.357 -3.899 1.659  1.278  H10 A1B22 25 
A1B22 H9  H10 H 0 1 N N N N N N 8.995  16.695 19.905 -3.358 0.040  1.904  H9  A1B22 26 
A1B22 H1  H11 H 0 1 N N N N N N 9.976  9.730  21.759 2.066  -4.067 0.247  H1  A1B22 27 
A1B22 H   H12 H 0 1 N N N N N N 9.453  9.713  23.477 3.319  -2.984 -0.407 H   A1B22 28 
A1B22 H2  H13 H 0 1 N N N N N N 8.227  9.688  22.165 2.784  -2.809 1.282  H2  A1B22 29 
A1B22 H4  H14 H 0 1 N N N N N N 5.473  10.761 25.498 4.989  1.017  0.644  H4  A1B22 30 
A1B22 H3  H15 H 0 1 N N N N N N 7.231  10.193 23.870 3.855  -1.163 0.508  H3  A1B22 31 
# 
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 
A1B22 C   S   SING N N 1  
A1B22 S   C1  SING N N 2  
A1B22 C1  C2  DOUB Y N 3  
A1B22 C2  C3  SING Y N 4  
A1B22 C3  C4  DOUB Y N 5  
A1B22 C4  C5  SING Y N 6  
A1B22 C5  C6  DOUB Y N 7  
A1B22 C1  C6  SING Y N 8  
A1B22 C6  C7  SING N N 9  
A1B22 C7  C8  SING N N 10 
A1B22 C8  O   DOUB N N 11 
A1B22 N   C8  SING N N 12 
A1B22 N   C9  SING N N 13 
A1B22 C9  C10 SING N N 14 
A1B22 O1  C10 SING N N 15 
A1B22 C10 C11 SING N N 16 
A1B22 C11 N   SING N N 17 
A1B22 C4  H5  SING N N 18 
A1B22 C5  H6  SING N N 19 
A1B22 C7  H7  SING N N 20 
A1B22 C7  H8  SING N N 21 
A1B22 C10 H11 SING N N 22 
A1B22 C11 H14 SING N N 23 
A1B22 C11 H13 SING N N 24 
A1B22 O1  H12 SING N N 25 
A1B22 C9  H10 SING N N 26 
A1B22 C9  H9  SING N N 27 
A1B22 C   H1  SING N N 28 
A1B22 C   H   SING N N 29 
A1B22 C   H2  SING N N 30 
A1B22 C3  H4  SING N N 31 
A1B22 C2  H3  SING N N 32 
# 
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 
A1B22 SMILES           ACDLabs              14.52   "OC1CN(C1)C(=O)Cc1ccccc1SC"                                                               
A1B22 InChI            InChI                1.06    "InChI=1S/C12H15NO2S/c1-16-11-5-3-2-4-9(11)6-12(15)13-7-10(14)8-13/h2-5,10,14H,6-8H2,1H3" 
A1B22 InChIKey         InChI                1.06    YMOIRNXOTTYMES-UHFFFAOYSA-N                                                               
A1B22 SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CC(O)C2"                                                               
A1B22 SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CC(O)C2"                                                               
A1B22 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CC(C2)O"                                                               
A1B22 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CC(C2)O"                                                               
# 
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 
A1B22 "SYSTEMATIC NAME" ACDLabs              14.52   "1-(3-hydroxyazetidin-1-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
A1B22 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(2-methylsulfanylphenyl)-1-(3-oxidanylazetidin-1-yl)ethanone"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B22 "Create component" 2025-03-21 RCSB 
A1B22 "Initial release"  2025-04-02 RCSB 
# 
