data_A1BRY
# 
_chem_comp.id                                    A1BRY 
_chem_comp.name                                  "(3S)-1-[(5-fluoro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        294.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRY 
_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        7HVH 
_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 
A1BRY N1  N1  N 0 1 N N N N N N 11.416 14.186 17.986 4.546  -0.026 -2.429 N1  A1BRY 1  
A1BRY C4  C1  C 0 1 Y N N N N N 7.249  10.733 26.324 -4.323 1.156  -0.295 C4  A1BRY 2  
A1BRY C5  C2  C 0 1 Y N N N N N 8.028  11.750 25.836 -3.099 1.286  0.340  C5  A1BRY 3  
A1BRY C6  C3  C 0 1 Y N N N N N 8.969  11.470 24.847 -2.292 0.179  0.518  C6  A1BRY 4  
A1BRY C7  C4  C 0 1 N N N N N N 9.884  12.555 24.331 -0.961 0.320  1.210  C7  A1BRY 5  
A1BRY C8  C5  C 0 1 N N N N N N 9.471  13.093 22.971 0.124  0.497  0.179  C8  A1BRY 6  
A1BRY C10 C6  C 0 1 N N N N N N 12.542 14.805 22.531 2.855  -0.415 2.222  C10 A1BRY 7  
A1BRY C13 C7  C 0 1 N N N N N N 11.073 15.042 18.926 4.725  0.012  -1.093 C13 A1BRY 8  
A1BRY O2  O1  O 0 1 N N N N N N 10.689 16.196 18.683 5.824  0.243  -0.635 O2  A1BRY 9  
A1BRY C12 C8  C 0 1 N N S N N N 11.228 14.546 20.355 3.560  -0.234 -0.170 C12 A1BRY 10 
A1BRY C11 C9  C 0 1 N N N N N N 12.394 15.252 21.069 4.030  -0.133 1.283  C11 A1BRY 11 
A1BRY C9  C10 C 0 1 N N N N N N 11.214 14.868 23.275 1.762  0.634  1.994  C9  A1BRY 12 
A1BRY C14 C11 C 0 1 N N N N N N 9.944  14.698 21.174 2.475  0.817  -0.425 C14 A1BRY 13 
A1BRY N   N2  N 0 1 N N N N N N 10.160 14.166 22.524 1.406  0.644  0.568  N   A1BRY 14 
A1BRY O1  O2  O 0 1 N N N N N N 8.567  12.588 22.322 -0.156 0.507  -1.001 O1  A1BRY 15 
A1BRY C1  C12 C 0 1 Y N N N N N 9.106  10.154 24.403 -2.708 -1.063 0.062  C1  A1BRY 16 
A1BRY O   O3  O 0 1 N N N N N N 10.089 9.968  23.463 -1.918 -2.154 0.243  O   A1BRY 17 
A1BRY C   C13 C 0 1 N N N N N N 10.382 8.632  23.042 -2.413 -3.402 -0.247 C   A1BRY 18 
A1BRY F   F1  F 0 1 N N N N N N 6.251  11.056 27.190 -5.111 2.240  -0.470 F   A1BRY 19 
A1BRY C3  C14 C 0 1 Y N N N N N 7.370  9.434  25.912 -4.737 -0.082 -0.756 C3  A1BRY 20 
A1BRY C2  C15 C 0 1 Y N N N N N 8.312  9.142  24.936 -3.934 -1.192 -0.574 C2  A1BRY 21 
A1BRY H16 H1  H 0 1 N N N N N N 11.373 14.456 17.024 5.296  0.132  -3.023 H16 A1BRY 22 
A1BRY H15 H2  H 0 1 N N N N N N 11.719 13.266 18.234 3.668  -0.215 -2.795 H15 A1BRY 23 
A1BRY H6  H3  H 0 1 N N N N N N 7.914  12.756 26.213 -2.775 2.253  0.695  H6  A1BRY 24 
A1BRY H7  H4  H 0 1 N N N N N N 9.880  13.386 25.051 -0.983 1.190  1.867  H7  A1BRY 25 
A1BRY H8  H5  H 0 1 N N N N N N 10.901 12.145 24.250 -0.760 -0.575 1.799  H8  A1BRY 26 
A1BRY H11 H6  H 0 1 N N N N N N 13.265 15.464 23.034 2.455  -1.408 2.017  H11 A1BRY 27 
A1BRY H12 H7  H 0 1 N N N N N N 12.914 13.770 22.552 3.195  -0.367 3.256  H12 A1BRY 28 
A1BRY H   H8  H 0 1 N N N N N N 11.469 13.474 20.312 3.154  -1.229 -0.353 H   A1BRY 29 
A1BRY H13 H9  H 0 1 N N N N N N 12.216 16.337 21.048 4.414  0.869  1.472  H13 A1BRY 30 
A1BRY H14 H10 H 0 1 N N N N N N 13.327 15.023 20.533 4.819  -0.864 1.461  H14 A1BRY 31 
A1BRY H10 H11 H 0 1 N N N N N N 10.923 15.921 23.406 0.883  0.381  2.588  H10 A1BRY 32 
A1BRY H9  H12 H 0 1 N N N N N N 11.330 14.395 24.261 2.131  1.617  2.287  H9  A1BRY 33 
A1BRY H17 H13 H 0 1 N N N N N N 9.674  15.762 21.238 2.903  1.815  -0.331 H17 A1BRY 34 
A1BRY H18 H14 H 0 1 N N N N N N 9.130  14.142 20.686 2.069  0.687  -1.428 H18 A1BRY 35 
A1BRY H2  H15 H 0 1 N N N N N N 11.186 8.651  22.292 -1.687 -4.188 -0.039 H2  A1BRY 36 
A1BRY H1  H16 H 0 1 N N N N N N 10.704 8.037  23.909 -3.356 -3.638 0.247  H1  A1BRY 37 
A1BRY H3  H17 H 0 1 N N N N N N 9.481  8.181  22.602 -2.574 -3.332 -1.323 H3  A1BRY 38 
A1BRY H5  H18 H 0 1 N N N N N N 6.750  8.658  26.335 -5.692 -0.182 -1.251 H5  A1BRY 39 
A1BRY H4  H19 H 0 1 N N N N N N 8.430  8.126  24.589 -4.260 -2.158 -0.930 H4  A1BRY 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 
A1BRY C   O   SING N N 1  
A1BRY O   C1  SING N N 2  
A1BRY C1  C2  DOUB Y N 3  
A1BRY C2  C3  SING Y N 4  
A1BRY C3  C4  DOUB Y N 5  
A1BRY F   C4  SING N N 6  
A1BRY C4  C5  SING Y N 7  
A1BRY C5  C6  DOUB Y N 8  
A1BRY C1  C6  SING Y N 9  
A1BRY C6  C7  SING N N 10 
A1BRY C7  C8  SING N N 11 
A1BRY O1  C8  DOUB N N 12 
A1BRY C8  N   SING N N 13 
A1BRY N   C9  SING N N 14 
A1BRY C9  C10 SING N N 15 
A1BRY C10 C11 SING N N 16 
A1BRY C11 C12 SING N N 17 
A1BRY C12 C13 SING N N 18 
A1BRY N1  C13 SING N N 19 
A1BRY C13 O2  DOUB N N 20 
A1BRY C14 C12 SING N N 21 
A1BRY N   C14 SING N N 22 
A1BRY N1  H16 SING N N 23 
A1BRY N1  H15 SING N N 24 
A1BRY C5  H6  SING N N 25 
A1BRY C7  H7  SING N N 26 
A1BRY C7  H8  SING N N 27 
A1BRY C10 H11 SING N N 28 
A1BRY C10 H12 SING N N 29 
A1BRY C12 H   SING N N 30 
A1BRY C11 H13 SING N N 31 
A1BRY C11 H14 SING N N 32 
A1BRY C9  H10 SING N N 33 
A1BRY C9  H9  SING N N 34 
A1BRY C14 H17 SING N N 35 
A1BRY C14 H18 SING N N 36 
A1BRY C   H2  SING N N 37 
A1BRY C   H1  SING N N 38 
A1BRY C   H3  SING N N 39 
A1BRY C3  H5  SING N N 40 
A1BRY 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 
A1BRY SMILES           ACDLabs              14.52   "O=C(Cc1cc(F)ccc1OC)N1CCCC(C1)C(N)=O"                                                                                                
A1BRY InChI            InChI                1.06    "InChI=1S/C15H19FN2O3/c1-21-13-5-4-12(16)7-11(13)8-14(19)18-6-2-3-10(9-18)15(17)20/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,20)/t10-/m0/s1" 
A1BRY InChIKey         InChI                1.06    OAXWWUQUJMBBQP-JTQLQIEISA-N                                                                                                          
A1BRY SMILES_CANONICAL CACTVS               3.385   "COc1ccc(F)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                           
A1BRY SMILES           CACTVS               3.385   "COc1ccc(F)cc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                             
A1BRY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)F"                                                                                           
A1BRY SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1CC(=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 
A1BRY "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(5-fluoro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide"            
A1BRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-fluoranyl-2-methoxy-phenyl)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 
A1BRY "Create component" 2025-01-14 RCSB 
A1BRY "Initial release"  2025-02-26 RCSB 
# 
