data_A1B3E
# 
_chem_comp.id                                    A1B3E 
_chem_comp.name                                  "1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 F N O 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                        281.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3E 
_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        7I4X 
_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 
A1B3E C4  C1  C 0 1 Y N N N N N 5.403  12.593 25.102 4.062  1.898  0.824  C4  A1B3E 1  
A1B3E C5  C2  C 0 1 Y N N N N N 6.201  13.630 24.659 2.836  2.020  0.197  C5  A1B3E 2  
A1B3E C6  C3  C 0 1 Y N N N N N 7.347  13.380 23.905 2.179  0.896  -0.264 C6  A1B3E 3  
A1B3E C7  C4  C 0 1 N N N N N N 8.294  14.526 23.573 0.843  1.031  -0.947 C7  A1B3E 4  
A1B3E C8  C5  C 0 1 N N N N N N 8.223  14.965 22.118 -0.259 0.821  0.059  C8  A1B3E 5  
A1B3E C10 C6  C 0 1 N N N N N N 11.550 15.775 21.575 -2.842 0.086  -2.232 C10 A1B3E 6  
A1B3E C13 C7  C 0 1 N N N N N N 10.492 16.532 17.894 -4.781 -0.524 1.040  C13 A1B3E 7  
A1B3E F   F1  F 0 1 N N N N N N 9.657  17.496 17.551 -4.347 -0.872 2.323  F   A1B3E 8  
A1B3E C12 C8  C 0 1 N N S N N N 10.330 15.903 19.356 -3.573 -0.394 0.111  C12 A1B3E 9  
A1B3E C11 C9  C 0 1 N N N N N N 11.563 16.304 20.151 -4.047 -0.012 -1.293 C11 A1B3E 10 
A1B3E C9  C10 C 0 1 N N N N N N 10.311 16.240 22.309 -1.895 1.179  -1.727 C9  A1B3E 11 
A1B3E C14 C11 C 0 1 N N N N N N 9.082  16.246 20.165 -2.634 0.693  0.642  C14 A1B3E 12 
A1B3E N   N1  N 0 1 N N N N N N 9.143  15.789 21.558 -1.548 0.895  -0.328 N   A1B3E 13 
A1B3E O   O1  O 0 1 N N N N N N 7.319  14.560 21.492 0.014  0.586  1.217  O   A1B3E 14 
A1B3E C1  C12 C 0 1 Y N N N N N 7.649  12.048 23.587 2.753  -0.359 -0.097 C1  A1B3E 15 
A1B3E S   S1  S 0 1 N N N N N N 9.044  11.801 22.529 1.915  -1.796 -0.678 S   A1B3E 16 
A1B3E C   C13 C 0 1 N N N N N N 9.169  9.936  22.385 3.047  -3.139 -0.224 C   A1B3E 17 
A1B3E C3  C14 C 0 1 Y N N N N N 5.752  11.290 24.850 4.638  0.652  0.987  C3  A1B3E 18 
A1B3E C2  C15 C 0 1 Y N N N N N 6.873  11.004 24.088 3.985  -0.477 0.533  C2  A1B3E 19 
A1B3E H6  H1  H 0 1 N N N N N N 4.498  12.809 25.650 4.574  2.779  1.183  H6  A1B3E 20 
A1B3E H7  H2  H 0 1 N N N N N N 5.934  14.648 24.900 2.391  2.996  0.067  H7  A1B3E 21 
A1B3E H8  H3  H 0 1 N N N N N N 8.038  15.386 24.210 0.754  2.027  -1.381 H8  A1B3E 22 
A1B3E H9  H4  H 0 1 N N N N N N 9.323  14.202 23.790 0.761  0.283  -1.736 H9  A1B3E 23 
A1B3E H12 H5  H 0 1 N N N N N N 12.442 16.142 22.104 -2.318 -0.869 -2.252 H12 A1B3E 24 
A1B3E H13 H6  H 0 1 N N N N N N 11.564 14.675 21.551 -3.183 0.335  -3.237 H13 A1B3E 25 
A1B3E H16 H7  H 0 1 N N N N N N 11.512 16.937 17.820 -5.450 -1.297 0.661  H16 A1B3E 26 
A1B3E H17 H8  H 0 1 N N N N N N 10.369 15.715 17.168 -5.312 0.427  1.082  H17 A1B3E 27 
A1B3E H   H9  H 0 1 N N N N N N 10.355 14.810 19.234 -3.042 -1.345 0.068  H   A1B3E 28 
A1B3E H14 H10 H 0 1 N N N N N N 11.616 17.402 20.186 -4.557 0.951  -1.255 H14 A1B3E 29 
A1B3E H15 H11 H 0 1 N N N N N N 12.453 15.910 19.639 -4.735 -0.772 -1.664 H15 A1B3E 30 
A1B3E H10 H12 H 0 1 N N N N N N 10.309 17.338 22.378 -0.989 1.186  -2.334 H10 A1B3E 31 
A1B3E H11 H13 H 0 1 N N N N N N 10.293 15.809 23.321 -2.387 2.149  -1.794 H11 A1B3E 32 
A1B3E H18 H14 H 0 1 N N N N N N 8.955  17.339 20.162 -3.187 1.623  0.770  H18 A1B3E 33 
A1B3E H19 H15 H 0 1 N N N N N N 8.213  15.775 19.682 -2.217 0.380  1.599  H19 A1B3E 34 
A1B3E H2  H16 H 0 1 N N N N N N 10.019 9.674  21.738 2.625  -4.093 -0.540 H2  A1B3E 35 
A1B3E H1  H17 H 0 1 N N N N N N 9.321  9.501  23.384 4.008  -2.986 -0.715 H1  A1B3E 36 
A1B3E H3  H18 H 0 1 N N N N N N 8.240  9.539  21.950 3.189  -3.145 0.857  H3  A1B3E 37 
A1B3E H5  H19 H 0 1 N N N N N N 5.151  10.485 25.247 5.596  0.560  1.477  H5  A1B3E 38 
A1B3E H4  H20 H 0 1 N N N N N N 7.144  9.979  23.883 4.433  -1.451 0.664  H4  A1B3E 39 
# 
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 
A1B3E C   S   SING N N 1  
A1B3E S   C1  SING N N 2  
A1B3E C1  C2  DOUB Y N 3  
A1B3E C2  C3  SING Y N 4  
A1B3E C3  C4  DOUB Y N 5  
A1B3E C4  C5  SING Y N 6  
A1B3E C5  C6  DOUB Y N 7  
A1B3E C1  C6  SING Y N 8  
A1B3E C6  C7  SING N N 9  
A1B3E C7  C8  SING N N 10 
A1B3E O   C8  DOUB N N 11 
A1B3E C8  N   SING N N 12 
A1B3E N   C9  SING N N 13 
A1B3E C9  C10 SING N N 14 
A1B3E C10 C11 SING N N 15 
A1B3E C11 C12 SING N N 16 
A1B3E C12 C13 SING N N 17 
A1B3E C13 F   SING N N 18 
A1B3E C14 C12 SING N N 19 
A1B3E N   C14 SING N N 20 
A1B3E C4  H6  SING N N 21 
A1B3E C5  H7  SING N N 22 
A1B3E C7  H8  SING N N 23 
A1B3E C7  H9  SING N N 24 
A1B3E C10 H12 SING N N 25 
A1B3E C10 H13 SING N N 26 
A1B3E C13 H16 SING N N 27 
A1B3E C13 H17 SING N N 28 
A1B3E C12 H   SING N N 29 
A1B3E C11 H14 SING N N 30 
A1B3E C11 H15 SING N N 31 
A1B3E C9  H10 SING N N 32 
A1B3E C9  H11 SING N N 33 
A1B3E C14 H18 SING N N 34 
A1B3E C14 H19 SING N N 35 
A1B3E C   H2  SING N N 36 
A1B3E C   H1  SING N N 37 
A1B3E C   H3  SING N N 38 
A1B3E C3  H5  SING N N 39 
A1B3E C2  H4  SING N N 40 
# 
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 
A1B3E SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CCCC(CF)C1"                                                                                      
A1B3E InChI            InChI                1.06    "InChI=1S/C15H20FNOS/c1-19-14-7-3-2-6-13(14)9-15(18)17-8-4-5-12(10-16)11-17/h2-3,6-7,12H,4-5,8-11H2,1H3/t12-/m1/s1" 
A1B3E InChIKey         InChI                1.06    CCVZZJFVCZKBEW-GFCCVEGCSA-N                                                                                         
A1B3E SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C@H](CF)C2"                                                                                  
A1B3E SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[CH](CF)C2"                                                                                   
A1B3E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC[C@@H](C2)CF"                                                                                 
A1B3E SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCCC(C2)CF"                                                                                      
# 
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 
A1B3E "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one"  
A1B3E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{S})-3-(fluoranylmethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)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 
A1B3E "Create component" 2025-03-21 RCSB 
A1B3E "Initial release"  2025-04-02 RCSB 
# 
