data_A1B24
# 
_chem_comp.id                                    A1B24 
_chem_comp.name                                  "(3S)-4,4-difluoro-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 F2 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                        328.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B24 
_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        7I4O 
_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 
A1B24 N1  N1  N 0 1 N N N N N N 11.273 13.711 17.931 3.681  -0.693 -2.746 N1  A1B24 1  
A1B24 C4  C1  C 0 1 Y N N N N N 6.950  10.071 26.250 -4.867 1.923  -0.588 C4  A1B24 2  
A1B24 C5  C2  C 0 1 Y N N N N N 7.611  11.182 25.759 -3.606 2.013  -0.027 C5  A1B24 3  
A1B24 C6  C3  C 0 1 Y N N N N N 8.632  11.062 24.814 -2.923 0.867  0.327  C6  A1B24 4  
A1B24 C7  C4  C 0 1 N N N N N N 9.408  12.299 24.421 -1.549 0.966  0.938  C7  A1B24 5  
A1B24 C8  C5  C 0 1 N N N N N N 9.142  12.714 22.986 -0.507 0.823  -0.141 C8  A1B24 6  
A1B24 C10 C6  C 0 1 N N N N N N 12.318 14.217 22.435 2.206  -0.036 1.948  C10 A1B24 7  
A1B24 C13 C7  C 0 1 N N N N N N 10.866 14.564 18.853 3.934  -0.440 -1.447 C13 A1B24 8  
A1B24 O1  O1  O 0 1 N N N N N N 10.444 15.697 18.583 5.075  -0.266 -1.074 O1  A1B24 9  
A1B24 C12 C8  C 0 1 N N S N N N 10.978 14.068 20.284 2.799  -0.373 -0.458 C12 A1B24 10 
A1B24 C11 C9  C 0 1 N N N N N N 12.193 14.633 20.989 3.354  -0.072 0.937  C11 A1B24 11 
A1B24 F   F1  F 0 1 N N N N N N 13.301 14.219 20.303 4.265  -1.070 1.301  F   A1B24 12 
A1B24 F1  F2  F 0 1 N N N N N N 12.218 16.002 20.902 4.003  1.167  0.923  F1  A1B24 13 
A1B24 C9  C10 C 0 1 N N N N N N 11.013 14.355 23.203 1.229  1.081  1.565  C9  A1B24 14 
A1B24 C14 C11 C 0 1 N N N N N N 9.704  14.250 21.130 1.829  0.740  -0.867 C14 A1B24 15 
A1B24 N   N2  N 0 1 N N N N N N 9.908  13.710 22.479 0.802  0.879  0.174  N   A1B24 16 
A1B24 O   O2  O 0 1 N N N N N N 8.262  12.172 22.335 -0.847 0.656  -1.293 O   A1B24 17 
A1B24 C1  C12 C 0 1 Y N N N N N 8.947  9.781  24.335 -3.503 -0.378 0.119  C1  A1B24 18 
A1B24 S   S1  S 0 1 N N N N N N 10.249 9.635  23.144 -2.632 -1.844 0.562  S   A1B24 19 
A1B24 C   C13 C 0 1 N N N N N N 10.482 7.867  22.992 -3.787 -3.163 0.094  C   A1B24 20 
A1B24 C3  C14 C 0 1 Y N N N N N 7.272  8.820  25.781 -5.450 0.686  -0.791 C3  A1B24 21 
A1B24 C2  C15 C 0 1 Y N N N N N 8.257  8.666  24.817 -4.771 -0.465 -0.445 C2  A1B24 22 
A1B24 H15 H1  H 0 1 N N N N N N 11.249 13.969 16.965 4.412  -0.737 -3.383 H15 A1B24 23 
A1B24 H14 H2  H 0 1 N N N N N N 11.606 12.807 18.198 2.769  -0.836 -3.044 H14 A1B24 24 
A1B24 H6  H3  H 0 1 N N N N N N 6.182  10.186 27.001 -5.400 2.822  -0.863 H6  A1B24 25 
A1B24 H7  H4  H 0 1 N N N N N N 7.332  12.163 26.114 -3.155 2.981  0.134  H7  A1B24 26 
A1B24 H8  H5  H 0 1 N N N N N N 9.118  13.125 25.088 -1.437 1.935  1.425  H8  A1B24 27 
A1B24 H9  H6  H 0 1 N N N N N N 10.483 12.094 24.537 -1.421 0.173  1.675  H9  A1B24 28 
A1B24 H12 H7  H 0 1 N N N N N N 13.078 14.848 22.918 1.685  -0.993 1.941  H12 A1B24 29 
A1B24 H13 H8  H 0 1 N N N N N N 12.638 13.165 22.472 2.604  0.154  2.944  H13 A1B24 30 
A1B24 H   H9  H 0 1 N N N N N N 11.141 12.982 20.218 2.273  -1.327 -0.442 H   A1B24 31 
A1B24 H11 H10 H 0 1 N N N N N N 10.783 15.423 23.334 0.360  1.047  2.223  H11 A1B24 32 
A1B24 H10 H11 H 0 1 N N N N N N 11.123 13.880 24.189 1.723  2.047  1.662  H10 A1B24 33 
A1B24 H16 H12 H 0 1 N N N N N N 9.465  15.321 21.200 2.373  1.679  -0.972 H16 A1B24 34 
A1B24 H17 H13 H 0 1 N N N N N N 8.870  13.719 20.649 1.359  0.483  -1.816 H17 A1B24 35 
A1B24 H2  H14 H 0 1 N N N N N N 11.282 7.663  22.265 -3.991 -3.104 -0.975 H2  A1B24 36 
A1B24 H1  H15 H 0 1 N N N N N N 10.761 7.449  23.970 -3.345 -4.132 0.327  H1  A1B24 37 
A1B24 H3  H16 H 0 1 N N N N N N 9.546  7.402  22.648 -4.717 -3.045 0.649  H3  A1B24 38 
A1B24 H5  H17 H 0 1 N N N N N N 6.756  7.953  26.165 -6.435 0.619  -1.229 H5  A1B24 39 
A1B24 H4  H18 H 0 1 N N N N N N 8.491  7.682  24.438 -5.225 -1.431 -0.608 H4  A1B24 40 
# 
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 
A1B24 C   S   SING N N 1  
A1B24 S   C1  SING N N 2  
A1B24 C1  C2  DOUB Y N 3  
A1B24 C2  C3  SING Y N 4  
A1B24 C3  C4  DOUB Y N 5  
A1B24 C4  C5  SING Y N 6  
A1B24 C5  C6  DOUB Y N 7  
A1B24 C1  C6  SING Y N 8  
A1B24 C6  C7  SING N N 9  
A1B24 C7  C8  SING N N 10 
A1B24 O   C8  DOUB N N 11 
A1B24 C8  N   SING N N 12 
A1B24 N   C9  SING N N 13 
A1B24 C9  C10 SING N N 14 
A1B24 C10 C11 SING N N 15 
A1B24 F   C11 SING N N 16 
A1B24 F1  C11 SING N N 17 
A1B24 C11 C12 SING N N 18 
A1B24 C12 C13 SING N N 19 
A1B24 N1  C13 SING N N 20 
A1B24 C13 O1  DOUB N N 21 
A1B24 C14 C12 SING N N 22 
A1B24 N   C14 SING N N 23 
A1B24 N1  H15 SING N N 24 
A1B24 N1  H14 SING N N 25 
A1B24 C4  H6  SING N N 26 
A1B24 C5  H7  SING N N 27 
A1B24 C7  H8  SING N N 28 
A1B24 C7  H9  SING N N 29 
A1B24 C10 H12 SING N N 30 
A1B24 C10 H13 SING N N 31 
A1B24 C12 H   SING N N 32 
A1B24 C9  H11 SING N N 33 
A1B24 C9  H10 SING N N 34 
A1B24 C14 H16 SING N N 35 
A1B24 C14 H17 SING N N 36 
A1B24 C   H2  SING N N 37 
A1B24 C   H1  SING N N 38 
A1B24 C   H3  SING N N 39 
A1B24 C3  H5  SING N N 40 
A1B24 C2  H4  SING N N 41 
# 
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 
A1B24 SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CCC(F)(F)C(C1)C(N)=O"                                                                                          
A1B24 InChI            InChI                1.06    "InChI=1S/C15H18F2N2O2S/c1-22-12-5-3-2-4-10(12)8-13(20)19-7-6-15(16,17)11(9-19)14(18)21/h2-5,11H,6-9H2,1H3,(H2,18,21)/t11-/m0/s1" 
A1B24 InChIKey         InChI                1.06    QMMKKHPCWQJEDH-NSHDSACASA-N                                                                                                       
A1B24 SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC(F)(F)[C@@H](C2)C(N)=O"                                                                                     
A1B24 SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC(F)(F)[CH](C2)C(N)=O"                                                                                       
A1B24 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC([C@@H](C2)C(=O)N)(F)F"                                                                                     
A1B24 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC(C(C2)C(=O)N)(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 
A1B24 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-4,4-difluoro-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide"            
A1B24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-4,4-bis(fluoranyl)-1-[2-(2-methylsulfanylphenyl)ethanoyl]piperidine-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 
A1B24 "Create component" 2025-03-21 RCSB 
A1B24 "Initial release"  2025-04-02 RCSB 
# 
