data_A1B3C
# 
_chem_comp.id                                    A1B3C 
_chem_comp.name                                  "1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 F2 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                        299.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3C 
_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        7I4V 
_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 
A1B3C C4  C1  C 0 1 Y N N N N N 5.989  13.292 25.627 4.313  2.037  0.742  C4  A1B3C 1  
A1B3C C5  C2  C 0 1 Y N N N N N 6.670  14.144 24.779 3.107  2.069  0.065  C5  A1B3C 2  
A1B3C C6  C3  C 0 1 Y N N N N N 7.732  13.689 24.003 2.496  0.892  -0.317 C6  A1B3C 3  
A1B3C C7  C4  C 0 1 N N N N N N 8.687  14.693 23.413 1.183  0.928  -1.055 C7  A1B3C 4  
A1B3C C8  C5  C 0 1 N N N N N N 8.359  15.011 21.969 0.050  0.777  -0.073 C8  A1B3C 5  
A1B3C C10 C6  C 0 1 N N N N N N 11.554 16.486 21.459 -2.428 -0.227 -2.377 C10 A1B3C 6  
A1B3C C13 C7  C 0 1 N N N N N N 10.269 16.037 17.911 -4.470 -0.605 0.867  C13 A1B3C 7  
A1B3C F1  F1  F 0 1 N N N N N N 10.057 17.361 17.658 -4.074 -0.828 2.190  F1  A1B3C 8  
A1B3C F   F2  F 0 1 N N N N N N 11.455 15.740 17.338 -5.182 0.597  0.789  F   A1B3C 9  
A1B3C C12 C8  C 0 1 N N S N N N 10.354 15.810 19.336 -3.232 -0.522 -0.028 C12 A1B3C 10 
A1B3C C11 C9  C 0 1 N N N N N N 11.490 16.635 19.950 -3.664 -0.277 -1.476 C11 A1B3C 11 
A1B3C C9  C10 C 0 1 N N N N N N 10.186 16.717 22.085 -1.527 0.931  -1.939 C9  A1B3C 12 
A1B3C C14 C11 C 0 1 N N N N N N 9.043  16.219 19.970 -2.340 0.633  0.437  C14 A1B3C 13 
A1B3C N   N1  N 0 1 N N N N N N 9.146  15.936 21.399 -1.225 0.780  -0.509 N   A1B3C 14 
A1B3C O   O1  O 0 1 N N N N N N 7.415  14.516 21.390 0.286  0.651  1.110  O   A1B3C 15 
A1B3C C1  C12 C 0 1 Y N N N N N 8.016  12.320 23.998 3.094  -0.327 -0.021 C1  A1B3C 16 
A1B3C S   S1  S 0 1 N N N N N N 9.054  11.757 22.674 2.315  -1.833 -0.502 S   A1B3C 17 
A1B3C C   C13 C 0 1 N N N N N N 9.807  10.269 23.254 3.463  -3.099 0.108  C   A1B3C 18 
A1B3C C3  C14 C 0 1 Y N N N N N 6.350  11.979 25.702 4.913  0.826  1.034  C3  A1B3C 19 
A1B3C C2  C15 C 0 1 Y N N N N N 7.348  11.481 24.876 4.306  -0.356 0.659  C2  A1B3C 20 
A1B3C H6  H1  H 0 1 N N N N N N 5.173  13.665 26.229 4.788  2.960  1.040  H6  A1B3C 21 
A1B3C H7  H2  H 0 1 N N N N N N 6.373  15.181 24.717 2.643  3.017  -0.165 H7  A1B3C 22 
A1B3C H8  H3  H 0 1 N N N N N N 8.634  15.621 24.001 1.086  1.880  -1.577 H8  A1B3C 23 
A1B3C H9  H4  H 0 1 N N N N N N 9.707  14.284 23.463 1.149  0.113  -1.778 H9  A1B3C 24 
A1B3C H12 H5  H 0 1 N N N N N N 12.264 17.222 21.864 -1.880 -1.166 -2.295 H12 A1B3C 25 
A1B3C H13 H6  H 0 1 N N N N N N 11.897 15.471 21.707 -2.738 -0.076 -3.411 H13 A1B3C 26 
A1B3C H16 H7  H 0 1 N N N N N N 9.460  15.423 17.487 -5.105 -1.426 0.535  H16 A1B3C 27 
A1B3C H   H8  H 0 1 N N N N N N 10.537 14.744 19.539 -2.676 -1.459 0.032  H   A1B3C 28 
A1B3C H14 H9  H 0 1 N N N N N N 11.331 17.695 19.705 -4.198 0.671  -1.540 H14 A1B3C 29 
A1B3C H15 H10 H 0 1 N N N N N N 12.445 16.299 19.520 -4.319 -1.085 -1.801 H15 A1B3C 30 
A1B3C H11 H11 H 0 1 N N N N N N 9.936  17.786 22.015 -0.600 0.911  -2.512 H11 A1B3C 31 
A1B3C H10 H12 H 0 1 N N N N N N 10.221 16.417 23.143 -2.041 1.878  -2.108 H10 A1B3C 32 
A1B3C H17 H13 H 0 1 N N N N N N 8.866  17.293 19.811 -2.921 1.555  0.464  H17 A1B3C 33 
A1B3C H18 H14 H 0 1 N N N N N N 8.216  15.642 19.530 -1.951 0.417  1.432  H18 A1B3C 34 
A1B3C H1  H15 H 0 1 N N N N N N 10.469 9.864  22.474 3.076  -4.088 -0.137 H1  A1B3C 35 
A1B3C H2  H16 H 0 1 N N N N N N 10.395 10.484 24.159 4.437  -2.963 -0.362 H2  A1B3C 36 
A1B3C H3  H17 H 0 1 N N N N N N 9.026  9.531  23.491 3.565  -3.006 1.189  H3  A1B3C 37 
A1B3C H5  H18 H 0 1 N N N N N N 5.858  11.325 26.406 5.855  0.804  1.562  H5  A1B3C 38 
A1B3C H4  H19 H 0 1 N N N N N N 7.606  10.433 24.918 4.773  -1.302 0.891  H4  A1B3C 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 
A1B3C C   S   SING N N 1  
A1B3C S   C1  SING N N 2  
A1B3C C1  C2  DOUB Y N 3  
A1B3C C2  C3  SING Y N 4  
A1B3C C3  C4  DOUB Y N 5  
A1B3C C4  C5  SING Y N 6  
A1B3C C5  C6  DOUB Y N 7  
A1B3C C1  C6  SING Y N 8  
A1B3C C6  C7  SING N N 9  
A1B3C C7  C8  SING N N 10 
A1B3C O   C8  DOUB N N 11 
A1B3C C8  N   SING N N 12 
A1B3C N   C9  SING N N 13 
A1B3C C9  C10 SING N N 14 
A1B3C C10 C11 SING N N 15 
A1B3C C11 C12 SING N N 16 
A1B3C C12 C13 SING N N 17 
A1B3C F   C13 SING N N 18 
A1B3C C13 F1  SING N N 19 
A1B3C C14 C12 SING N N 20 
A1B3C N   C14 SING N N 21 
A1B3C C4  H6  SING N N 22 
A1B3C C5  H7  SING N N 23 
A1B3C C7  H8  SING N N 24 
A1B3C C7  H9  SING N N 25 
A1B3C C10 H12 SING N N 26 
A1B3C C10 H13 SING N N 27 
A1B3C C13 H16 SING N N 28 
A1B3C C12 H   SING N N 29 
A1B3C C11 H14 SING N N 30 
A1B3C C11 H15 SING N N 31 
A1B3C C9  H11 SING N N 32 
A1B3C C9  H10 SING N N 33 
A1B3C C14 H17 SING N N 34 
A1B3C C14 H18 SING N N 35 
A1B3C C   H1  SING N N 36 
A1B3C C   H2  SING N N 37 
A1B3C C   H3  SING N N 38 
A1B3C C3  H5  SING N N 39 
A1B3C 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 
A1B3C SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CCCC(C1)C(F)F"                                                                                          
A1B3C InChI            InChI                1.06    "InChI=1S/C15H19F2NOS/c1-20-13-7-3-2-5-11(13)9-14(19)18-8-4-6-12(10-18)15(16)17/h2-3,5,7,12,15H,4,6,8-10H2,1H3/t12-/m0/s1" 
A1B3C InChIKey         InChI                1.06    GOYPQPVBNWXXPJ-LBPRGKRZSA-N                                                                                                
A1B3C SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C@@H](C2)C(F)F"                                                                                     
A1B3C SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[CH](C2)C(F)F"                                                                                       
A1B3C SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC[C@@H](C2)C(F)F"                                                                                     
A1B3C SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCCC(C2)C(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 
A1B3C "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one"     
A1B3C "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{S})-3-[bis(fluoranyl)methyl]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 
A1B3C "Create component" 2025-03-21 RCSB 
A1B3C "Initial release"  2025-04-02 RCSB 
# 
