data_A1BQK
# 
_chem_comp.id                                    A1BQK 
_chem_comp.name                                  "(3S)-1-[(1-benzofuran-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        286.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQK 
_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        7HUO 
_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 
A1BQK N1  N1  N 0 1 N N N N N N 9.924  14.393 22.435 1.403  0.916  -0.038 N1  A1BQK 1  
A1BQK C4  C1  C 0 1 N N N N N N 10.919 15.166 23.196 1.774  1.833  1.049  C4  A1BQK 2  
A1BQK C5  C2  C 0 1 N N N N N N 9.144  13.408 22.936 0.108  0.679  -0.324 C5  A1BQK 3  
A1BQK C6  C3  C 0 1 N N N N N N 9.292  13.097 24.417 -0.977 1.357  0.473  C6  A1BQK 4  
A1BQK C7  C4  C 0 1 Y N N N N N 8.804  11.707 24.757 -2.325 0.925  -0.045 C7  A1BQK 5  
A1BQK C8  C5  C 0 1 Y N N N N N 7.834  11.529 25.750 -2.981 1.688  -0.970 C8  A1BQK 6  
A1BQK C10 C6  C 0 1 Y N N N N N 7.782  9.154  25.387 -4.815 0.135  -1.004 C10 A1BQK 7  
A1BQK C13 C7  C 0 1 Y N N N N N 10.307 10.290 23.094 -2.501 -1.295 1.369  C13 A1BQK 8  
A1BQK C15 C8  C 0 1 N N N N N N 9.773  14.826 21.043 2.472  0.267  -0.810 C15 A1BQK 9  
A1BQK O1  O1  O 0 1 N N N N N N 8.322  12.824 22.246 -0.185 -0.080 -1.224 O1  A1BQK 10 
A1BQK C3  C9  C 0 1 N N N N N N 12.277 15.122 22.519 2.727  1.106  2.003  C3  A1BQK 11 
A1BQK C2  C10 C 0 1 N N N N N N 12.173 15.493 21.038 3.916  0.558  1.211  C2  A1BQK 12 
A1BQK C1  C11 C 0 1 N N S N N N 11.101 14.671 20.303 3.419  -0.445 0.161  C1  A1BQK 13 
A1BQK C   C12 C 0 1 N N N N N N 10.950 15.121 18.860 4.595  -1.007 -0.595 C   A1BQK 14 
A1BQK O   O2  O 0 1 N N N N N N 10.590 16.274 18.580 5.720  -0.643 -0.324 O   A1BQK 15 
A1BQK N   N2  N 0 1 N N N N N N 11.251 14.218 17.944 4.398  -1.913 -1.573 N   A1BQK 16 
A1BQK C14 C13 C 0 1 Y N N N N N 9.302  10.568 24.089 -2.905 -0.256 0.414  C14 A1BQK 17 
A1BQK C12 C14 C 0 1 Y N N N N N 10.313 8.970  22.923 -3.494 -2.194 1.385  C12 A1BQK 18 
A1BQK O2  O3  O 0 1 Y N N N N N 9.383  8.335  23.720 -4.473 -1.818 0.544  O2  A1BQK 19 
A1BQK C11 C15 C 0 1 Y N N N N N 8.771  9.334  24.436 -4.162 -0.658 -0.068 C11 A1BQK 20 
A1BQK C9  C16 C 0 1 Y N N N N N 7.321  10.276 26.051 -4.222 1.297  -1.450 C9  A1BQK 21 
A1BQK H7  H1  H 0 1 N N N N N N 11.007 14.742 24.207 2.270  2.710  0.634  H7  A1BQK 22 
A1BQK H8  H2  H 0 1 N N N N N N 10.585 16.212 23.265 0.878  2.141  1.589  H8  A1BQK 23 
A1BQK H10 H3  H 0 1 N N N N N N 10.354 13.177 24.692 -0.884 1.078  1.523  H10 A1BQK 24 
A1BQK H9  H4  H 0 1 N N N N N N 8.708  13.829 24.993 -0.878 2.438  0.374  H9  A1BQK 25 
A1BQK H11 H5  H 0 1 N N N N N N 7.476  12.389 26.296 -2.531 2.602  -1.330 H11 A1BQK 26 
A1BQK H13 H6  H 0 1 N N N N N N 7.385  8.173  25.603 -5.784 -0.159 -1.380 H13 A1BQK 27 
A1BQK H15 H7  H 0 1 N N N N N N 10.932 11.010 22.587 -1.586 -1.329 1.942  H15 A1BQK 28 
A1BQK H17 H8  H 0 1 N N N N N N 9.007  14.209 20.550 2.037  -0.460 -1.496 H17 A1BQK 29 
A1BQK H16 H9  H 0 1 N N N N N N 9.464  15.882 21.021 3.022  1.019  -1.375 H16 A1BQK 30 
A1BQK H6  H10 H 0 1 N N N N N N 12.688 14.105 22.606 3.085  1.804  2.761  H6  A1BQK 31 
A1BQK H5  H11 H 0 1 N N N N N N 12.950 15.833 23.020 2.201  0.283  2.487  H5  A1BQK 32 
A1BQK H4  H12 H 0 1 N N N N N N 13.147 15.313 20.559 4.427  1.379  0.708  H4  A1BQK 33 
A1BQK H3  H13 H 0 1 N N N N N N 11.917 16.560 20.958 4.608  0.062  1.891  H3  A1BQK 34 
A1BQK H   H14 H 0 1 N N N N N N 11.396 13.611 20.319 2.884  -1.255 0.657  H   A1BQK 35 
A1BQK H1  H15 H 0 1 N N N N N N 11.193 14.452 16.973 3.498  -2.204 -1.790 H1  A1BQK 36 
A1BQK H2  H16 H 0 1 N N N N N N 11.537 13.301 18.221 5.155  -2.274 -2.059 H2  A1BQK 37 
A1BQK H14 H17 H 0 1 N N N N N N 10.971 8.455  22.239 -3.508 -3.090 1.989  H14 A1BQK 38 
A1BQK H12 H18 H 0 1 N N N N N N 6.557  10.176 26.808 -4.730 1.909  -2.181 H12 A1BQK 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 
A1BQK N   C   SING N N 1  
A1BQK O   C   DOUB N N 2  
A1BQK C   C1  SING N N 3  
A1BQK C1  C2  SING N N 4  
A1BQK C2  C3  SING N N 5  
A1BQK C3  C4  SING N N 6  
A1BQK C4  N1  SING N N 7  
A1BQK N1  C5  SING N N 8  
A1BQK C5  O1  DOUB N N 9  
A1BQK C6  C5  SING N N 10 
A1BQK C7  C6  SING N N 11 
A1BQK C7  C8  DOUB Y N 12 
A1BQK C8  C9  SING Y N 13 
A1BQK C9  C10 DOUB Y N 14 
A1BQK C10 C11 SING Y N 15 
A1BQK C11 O2  SING Y N 16 
A1BQK O2  C12 SING Y N 17 
A1BQK C12 C13 DOUB Y N 18 
A1BQK C13 C14 SING Y N 19 
A1BQK C14 C7  SING Y N 20 
A1BQK C11 C14 DOUB Y N 21 
A1BQK C15 N1  SING N N 22 
A1BQK C1  C15 SING N N 23 
A1BQK C4  H7  SING N N 24 
A1BQK C4  H8  SING N N 25 
A1BQK C6  H10 SING N N 26 
A1BQK C6  H9  SING N N 27 
A1BQK C8  H11 SING N N 28 
A1BQK C10 H13 SING N N 29 
A1BQK C13 H15 SING N N 30 
A1BQK C15 H17 SING N N 31 
A1BQK C15 H16 SING N N 32 
A1BQK C3  H6  SING N N 33 
A1BQK C3  H5  SING N N 34 
A1BQK C2  H4  SING N N 35 
A1BQK C2  H3  SING N N 36 
A1BQK C1  H   SING N N 37 
A1BQK N   H1  SING N N 38 
A1BQK N   H2  SING N N 39 
A1BQK C12 H14 SING N N 40 
A1BQK C9  H12 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 
A1BQK SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cccc2occc12"                                                                                                   
A1BQK InChI            InChI                1.06    "InChI=1S/C16H18N2O3/c17-16(20)12-4-2-7-18(10-12)15(19)9-11-3-1-5-14-13(11)6-8-21-14/h1,3,5-6,8,12H,2,4,7,9-10H2,(H2,17,20)/t12-/m0/s1" 
A1BQK InChIKey         InChI                1.06    CRNUDQYYIFSPOP-LBPRGKRZSA-N                                                                                                             
A1BQK SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3occc23"                                                                                               
A1BQK SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3occc23"                                                                                                
A1BQK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2ccoc2c1)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                            
A1BQK SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2ccoc2c1)CC(=O)N3CCCC(C3)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 
A1BQK "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1-benzofuran-4-yl)acetyl]piperidine-3-carboxamide"        
A1BQK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(1-benzofuran-4-yl)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 
A1BQK "Create component" 2025-01-13 RCSB 
A1BQK "Initial release"  2025-02-26 RCSB 
# 
