data_A1BQ4
# 
_chem_comp.id                                    A1BQ4 
_chem_comp.name                                  "(3S)-1-[(2-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 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                    2025-02-07 
_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                        276.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQ4 
_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        7HZQ 
_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 
A1BQ4 N1  N1  N 0 1 N N N N N N 11.029 14.267 17.920 4.249  -1.767 -1.623 N1  A1BQ4 1  
A1BQ4 C4  C1  C 0 1 Y N N N N N 7.085  10.906 26.420 -4.523 0.990  -1.425 C4  A1BQ4 2  
A1BQ4 C5  C2  C 0 1 Y N N N N N 7.965  11.871 25.970 -3.305 1.446  -0.955 C5  A1BQ4 3  
A1BQ4 C6  C3  C 0 1 Y N N N N N 8.852  11.604 24.931 -2.597 0.702  -0.032 C6  A1BQ4 4  
A1BQ4 C7  C4  C 0 1 N N N N N N 9.809  12.665 24.439 -1.270 1.200  0.481  C7  A1BQ4 5  
A1BQ4 C8  C5  C 0 1 N N N N N N 9.501  13.120 23.024 -0.157 0.588  -0.330 C8  A1BQ4 6  
A1BQ4 C10 C6  C 0 1 N N N N N N 12.640 14.655 22.331 2.453  1.133  1.983  C10 A1BQ4 7  
A1BQ4 C13 C7  C 0 1 N N N N N N 10.923 15.131 18.912 4.408  -0.857 -0.642 C13 A1BQ4 8  
A1BQ4 N   N2  N 0 1 N N N N N N 10.264 14.122 22.535 1.126  0.891  -0.050 N   A1BQ4 9  
A1BQ4 C   C8  C 0 1 N N N N N N 10.512 9.001  23.289 -3.002 -2.470 1.757  C   A1BQ4 10 
A1BQ4 O   O1  O 0 1 N N N N N N 9.679  10.155 23.297 -2.414 -1.239 1.333  O   A1BQ4 11 
A1BQ4 C1  C9  C 0 1 Y N N N N N 8.835  10.330 24.360 -3.109 -0.505 0.424  C1  A1BQ4 12 
A1BQ4 C11 C10 C 0 1 N N N N N N 12.333 15.295 20.981 3.664  0.656  1.177  C11 A1BQ4 13 
A1BQ4 C12 C11 C 0 1 N N S N N N 11.168 14.575 20.304 3.211  -0.364 0.130  C12 A1BQ4 14 
A1BQ4 C14 C12 C 0 1 N N N N N N 9.982  14.761 21.248 2.222  0.302  -0.832 C14 A1BQ4 15 
A1BQ4 C2  C13 C 0 1 Y N N N N N 7.955  9.359  24.818 -4.331 -0.960 -0.049 C2  A1BQ4 16 
A1BQ4 C3  C14 C 0 1 Y N N N N N 7.074  9.662  25.845 -5.038 -0.209 -0.968 C3  A1BQ4 17 
A1BQ4 C9  C15 C 0 1 N N N N N N 11.425 14.711 23.212 1.455  1.816  1.043  C9  A1BQ4 18 
A1BQ4 O1  O2  O 0 1 N N N N N N 8.604  12.607 22.372 -0.416 -0.177 -1.235 O1  A1BQ4 19 
A1BQ4 O2  O3  O 0 1 N N N N N N 10.674 16.326 18.737 5.515  -0.434 -0.380 O2  A1BQ4 20 
A1BQ4 H17 H1  H 0 1 N N N N N N 10.906 14.572 16.976 5.020  -2.084 -2.120 H17 A1BQ4 21 
A1BQ4 H16 H2  H 0 1 N N N N N N 11.232 13.307 18.113 3.365  -2.108 -1.830 H16 A1BQ4 22 
A1BQ4 H6  H3  H 0 1 N N N N N N 6.404  11.132 27.227 -5.075 1.574  -2.147 H6  A1BQ4 23 
A1BQ4 H7  H4  H 0 1 N N N N N N 7.965  12.848 26.431 -2.907 2.385  -1.310 H7  A1BQ4 24 
A1BQ4 H8  H5  H 0 1 N N N N N N 9.746  13.534 25.110 -1.230 2.285  0.391  H8  A1BQ4 25 
A1BQ4 H9  H6  H 0 1 N N N N N N 10.830 12.257 24.463 -1.155 0.917  1.527  H9  A1BQ4 26 
A1BQ4 H12 H7  H 0 1 N N N N N N 13.465 15.199 22.813 1.975  0.278  2.462  H12 A1BQ4 27 
A1BQ4 H13 H8  H 0 1 N N N N N N 12.932 13.605 22.179 2.779  1.841  2.745  H13 A1BQ4 28 
A1BQ4 H1  H9  H 0 1 N N N N N N 11.129 9.000  22.378 -2.347 -2.955 2.481  H1  A1BQ4 29 
A1BQ4 H2  H10 H 0 1 N N N N N N 11.165 9.014  24.174 -3.969 -2.271 2.219  H2  A1BQ4 30 
A1BQ4 H3  H11 H 0 1 N N N N N N 9.886  8.097  23.309 -3.139 -3.124 0.896  H3  A1BQ4 31 
A1BQ4 H14 H12 H 0 1 N N N N N N 12.067 16.352 21.133 4.126  1.508  0.679  H14 A1BQ4 32 
A1BQ4 H15 H13 H 0 1 N N N N N N 13.223 15.229 20.338 4.386  0.192  1.848  H15 A1BQ4 33 
A1BQ4 H   H14 H 0 1 N N N N N N 11.403 13.503 20.229 2.727  -1.205 0.626  H   A1BQ4 34 
A1BQ4 H18 H15 H 0 1 N N N N N N 9.806  15.835 21.405 1.822  -0.443 -1.519 H18 A1BQ4 35 
A1BQ4 H19 H16 H 0 1 N N N N N N 9.086  14.304 20.802 2.730  1.085  -1.395 H19 A1BQ4 36 
A1BQ4 H4  H17 H 0 1 N N N N N N 7.957  8.373  24.377 -4.731 -1.899 0.304  H4  A1BQ4 37 
A1BQ4 H5  H18 H 0 1 N N N N N N 6.376  8.915  26.193 -5.989 -0.562 -1.337 H5  A1BQ4 38 
A1BQ4 H10 H19 H 0 1 N N N N N N 11.205 15.761 23.458 0.549  2.069  1.593  H10 A1BQ4 39 
A1BQ4 H11 H20 H 0 1 N N N N N N 11.625 14.152 24.138 1.901  2.722  0.633  H11 A1BQ4 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 
A1BQ4 C   O   SING N N 1  
A1BQ4 O   C1  SING N N 2  
A1BQ4 C1  C2  DOUB Y N 3  
A1BQ4 C2  C3  SING Y N 4  
A1BQ4 C3  C4  DOUB Y N 5  
A1BQ4 C4  C5  SING Y N 6  
A1BQ4 C5  C6  DOUB Y N 7  
A1BQ4 C1  C6  SING Y N 8  
A1BQ4 C6  C7  SING N N 9  
A1BQ4 C7  C8  SING N N 10 
A1BQ4 O1  C8  DOUB N N 11 
A1BQ4 C8  N   SING N N 12 
A1BQ4 N   C9  SING N N 13 
A1BQ4 C9  C10 SING N N 14 
A1BQ4 C10 C11 SING N N 15 
A1BQ4 C11 C12 SING N N 16 
A1BQ4 C12 C13 SING N N 17 
A1BQ4 N1  C13 SING N N 18 
A1BQ4 C13 O2  DOUB N N 19 
A1BQ4 C14 C12 SING N N 20 
A1BQ4 N   C14 SING N N 21 
A1BQ4 N1  H17 SING N N 22 
A1BQ4 N1  H16 SING N N 23 
A1BQ4 C4  H6  SING N N 24 
A1BQ4 C5  H7  SING N N 25 
A1BQ4 C7  H8  SING N N 26 
A1BQ4 C7  H9  SING N N 27 
A1BQ4 C10 H12 SING N N 28 
A1BQ4 C10 H13 SING N N 29 
A1BQ4 C   H1  SING N N 30 
A1BQ4 C   H2  SING N N 31 
A1BQ4 C   H3  SING N N 32 
A1BQ4 C11 H14 SING N N 33 
A1BQ4 C11 H15 SING N N 34 
A1BQ4 C12 H   SING N N 35 
A1BQ4 C14 H18 SING N N 36 
A1BQ4 C14 H19 SING N N 37 
A1BQ4 C2  H4  SING N N 38 
A1BQ4 C3  H5  SING N N 39 
A1BQ4 C9  H10 SING N N 40 
A1BQ4 C9  H11 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 
A1BQ4 SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                                
A1BQ4 InChI            InChI                1.06    "InChI=1S/C15H20N2O3/c1-20-13-7-3-2-5-11(13)9-14(18)17-8-4-6-12(10-17)15(16)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,16,19)/t12-/m0/s1" 
A1BQ4 InChIKey         InChI                1.06    OPWHNDXSBIGKDG-LBPRGKRZSA-N                                                                                                       
A1BQ4 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                           
A1BQ4 SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                             
A1BQ4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                           
A1BQ4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCCC(C2)C(=O)N"                                                                                                
# 
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 
A1BQ4 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methoxyphenyl)acetyl]piperidine-3-carboxamide"        
A1BQ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methoxyphenyl)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 
A1BQ4 "Create component" 2025-01-14 RCSB 
A1BQ4 "Initial release"  2025-02-12 RCSB 
# 
