data_A1B3G
# 
_chem_comp.id                                    A1B3G 
_chem_comp.name                                  "(3R)-3-fluoro-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 F 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                        310.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3G 
_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        7I4Z 
_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 
A1B3G N1  N1  N 0 1 N N N N N N 11.363 13.697 17.862 4.241  -0.715 -2.237 N1  A1B3G 1  
A1B3G C4  C1  C 0 1 Y N N N N N 6.779  10.235 26.026 -4.522 1.848  -0.869 C4  A1B3G 2  
A1B3G C5  C2  C 0 1 Y N N N N N 7.539  11.308 25.590 -3.307 2.012  -0.228 C5  A1B3G 3  
A1B3G C6  C3  C 0 1 Y N N N N N 8.581  11.131 24.682 -2.619 0.911  0.242  C6  A1B3G 4  
A1B3G C7  C4  C 0 1 N N N N N N 9.425  12.331 24.313 -1.295 1.091  0.939  C7  A1B3G 5  
A1B3G C8  C5  C 0 1 N N N N N N 9.155  12.785 22.893 -0.176 0.916  -0.055 C8  A1B3G 6  
A1B3G C10 C6  C 0 1 N N N N N N 12.376 14.353 22.471 2.405  0.273  2.266  C10 A1B3G 7  
A1B3G C13 C7  C 0 1 N N N N N N 10.989 14.516 18.833 4.380  -0.279 -0.970 C13 A1B3G 8  
A1B3G O1  O1  O 0 1 N N N N N N 10.513 15.637 18.643 5.475  0.041  -0.555 O1  A1B3G 9  
A1B3G C12 C8  C 0 1 N N R N N N 11.163 14.026 20.279 3.177  -0.189 -0.067 C12 A1B3G 10 
A1B3G F   F1  F 0 1 N N N N N N 11.522 12.690 20.309 2.536  -1.431 -0.018 F   A1B3G 11 
A1B3G C11 C9  C 0 1 N N N N N N 12.256 14.786 21.009 3.623  0.213  1.341  C11 A1B3G 12 
A1B3G C9  C10 C 0 1 N N N N N N 11.025 14.431 23.156 1.428  1.332  1.748  C9  A1B3G 13 
A1B3G C14 C11 C 0 1 N N N N N N 9.812  14.209 21.017 2.208  0.866  -0.611 C14 A1B3G 14 
A1B3G N   N2  N 0 1 N N N N N N 9.982  13.729 22.391 1.106  1.034  0.346  N   A1B3G 15 
A1B3G O   O2  O 0 1 N N N N N N 8.209  12.341 22.258 -0.428 0.670  -1.215 O   A1B3G 16 
A1B3G C1  C12 C 0 1 Y N N N N N 8.815  9.839  24.186 -3.148 -0.362 0.072  C1  A1B3G 17 
A1B3G S   S1  S 0 1 N N N N N N 10.116 9.644  23.004 -2.270 -1.770 0.665  S   A1B3G 18 
A1B3G C   C13 C 0 1 N N N N N N 10.183 7.871  22.723 -3.351 -3.151 0.202  C   A1B3G 19 
A1B3G C3  C14 C 0 1 Y N N N N N 7.034  8.974  25.559 -5.055 0.582  -1.034 C3  A1B3G 20 
A1B3G C2  C15 C 0 1 Y N N N N N 8.038  8.766  24.622 -4.369 -0.523 -0.571 C2  A1B3G 21 
A1B3G H16 H1  H 0 1 N N N N N N 11.266 13.977 16.907 5.016  -0.773 -2.818 H16 A1B3G 22 
A1B3G H15 H2  H 0 1 N N N N N N 11.743 12.799 18.084 3.367  -0.975 -2.568 H15 A1B3G 23 
A1B3G H5  H3  H 0 1 N N N N N N 5.982  10.394 26.737 -5.058 2.710  -1.236 H5  A1B3G 24 
A1B3G H6  H4  H 0 1 N N N N N N 7.320  12.299 25.960 -2.896 3.002  -0.097 H6  A1B3G 25 
A1B3G H7  H5  H 0 1 N N N N N N 9.193  13.156 25.002 -1.244 2.091  1.371  H7  A1B3G 26 
A1B3G H8  H6  H 0 1 N N N N N N 10.488 12.063 24.406 -1.197 0.348  1.731  H8  A1B3G 27 
A1B3G H11 H7  H 0 1 N N N N N N 13.084 15.016 22.989 1.913  -0.700 2.283  H11 A1B3G 28 
A1B3G H12 H8  H 0 1 N N N N N N 12.745 13.318 22.514 2.727  0.535  3.274  H12 A1B3G 29 
A1B3G H13 H9  H 0 1 N N N N N N 12.025 15.861 20.975 4.101  1.192  1.305  H13 A1B3G 30 
A1B3G H14 H10 H 0 1 N N N N N N 13.215 14.601 20.504 4.332  -0.523 1.720  H14 A1B3G 31 
A1B3G H10 H11 H 0 1 N N N N N N 10.739 15.488 23.260 0.516  1.311  2.345  H10 A1B3G 32 
A1B3G H9  H12 H 0 1 N N N N N N 11.104 13.973 24.153 1.887  2.318  1.818  H9  A1B3G 33 
A1B3G H17 H13 H 0 1 N N N N N N 9.531  15.272 21.024 2.731  1.814  -0.736 H17 A1B3G 34 
A1B3G H18 H14 H 0 1 N N N N N N 9.028  13.626 20.512 1.813  0.537  -1.573 H18 A1B3G 35 
A1B3G H1  H15 H 0 1 N N N N N N 10.973 7.645  21.992 -2.901 -4.089 0.525  H1  A1B3G 36 
A1B3G H   H16 H 0 1 N N N N N N 10.403 7.358  23.671 -4.322 -3.029 0.683  H   A1B3G 37 
A1B3G H2  H17 H 0 1 N N N N N N 9.214  7.525  22.335 -3.481 -3.163 -0.880 H2  A1B3G 38 
A1B3G H4  H18 H 0 1 N N N N N N 6.453  8.138  25.920 -6.004 0.458  -1.534 H4  A1B3G 39 
A1B3G H3  H19 H 0 1 N N N N N N 8.217  7.775  24.232 -4.784 -1.512 -0.705 H3  A1B3G 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 
A1B3G C   S   SING N N 1  
A1B3G S   C1  SING N N 2  
A1B3G C1  C2  DOUB Y N 3  
A1B3G C2  C3  SING Y N 4  
A1B3G C3  C4  DOUB Y N 5  
A1B3G C4  C5  SING Y N 6  
A1B3G C5  C6  DOUB Y N 7  
A1B3G C1  C6  SING Y N 8  
A1B3G C6  C7  SING N N 9  
A1B3G C7  C8  SING N N 10 
A1B3G O   C8  DOUB N N 11 
A1B3G C8  N   SING N N 12 
A1B3G N   C9  SING N N 13 
A1B3G C9  C10 SING N N 14 
A1B3G C10 C11 SING N N 15 
A1B3G C11 C12 SING N N 16 
A1B3G F   C12 SING N N 17 
A1B3G C12 C13 SING N N 18 
A1B3G N1  C13 SING N N 19 
A1B3G C13 O1  DOUB N N 20 
A1B3G C14 C12 SING N N 21 
A1B3G N   C14 SING N N 22 
A1B3G N1  H16 SING N N 23 
A1B3G N1  H15 SING N N 24 
A1B3G C4  H5  SING N N 25 
A1B3G C5  H6  SING N N 26 
A1B3G C7  H7  SING N N 27 
A1B3G C7  H8  SING N N 28 
A1B3G C10 H11 SING N N 29 
A1B3G C10 H12 SING N N 30 
A1B3G C11 H13 SING N N 31 
A1B3G C11 H14 SING N N 32 
A1B3G C9  H10 SING N N 33 
A1B3G C9  H9  SING N N 34 
A1B3G C14 H17 SING N N 35 
A1B3G C14 H18 SING N N 36 
A1B3G C   H1  SING N N 37 
A1B3G C   H   SING N N 38 
A1B3G C   H2  SING N N 39 
A1B3G C3  H4  SING N N 40 
A1B3G C2  H3  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 
A1B3G SMILES           ACDLabs              14.52   "FC1(CCCN(C1)C(=O)Cc1ccccc1SC)C(N)=O"                                                                                             
A1B3G InChI            InChI                1.06    "InChI=1S/C15H19FN2O2S/c1-21-12-6-3-2-5-11(12)9-13(19)18-8-4-7-15(16,10-18)14(17)20/h2-3,5-6H,4,7-10H2,1H3,(H2,17,20)/t15-/m1/s1" 
A1B3G InChIKey         InChI                1.06    VWQRAZBSLICPHQ-OAHLLOKOSA-N                                                                                                       
A1B3G SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C@@](F)(C2)C(N)=O"                                                                                         
A1B3G SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C](F)(C2)C(N)=O"                                                                                           
A1B3G SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC[C@@](C2)(C(=O)N)F"                                                                                         
A1B3G SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCCC(C2)(C(=O)N)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 
A1B3G "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-fluoro-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide"         
A1B3G "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-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 
A1B3G "Create component" 2025-03-21 RCSB 
A1B3G "Initial release"  2025-04-02 RCSB 
# 
