data_A1B4L
# 
_chem_comp.id                                    A1B4L 
_chem_comp.name                                  "(3S)-1-[(1-benzofuran-7-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                     2025-03-24 
_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                        286.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4L 
_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        7I62 
_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 
A1B4L N1  N1  N 0 1 N N N N N N 10.024 13.843 22.461 1.383  0.914  -0.034 N1  A1B4L 1  
A1B4L C4  C1  C 0 1 N N N N N N 11.034 14.582 23.233 1.748  1.825  1.058  C4  A1B4L 2  
A1B4L C5  C2  C 0 1 N N N N N N 9.313  12.787 22.910 0.089  0.672  -0.323 C5  A1B4L 3  
A1B4L C6  C3  C 0 1 N N N N N N 9.440  12.448 24.382 -0.999 1.339  0.479  C6  A1B4L 4  
A1B4L C7  C4  C 0 1 Y N N N N N 8.854  11.090 24.692 -2.345 0.904  -0.042 C7  A1B4L 5  
A1B4L C8  C5  C 0 1 Y N N N N N 7.802  10.948 25.594 -3.010 1.677  -0.970 C8  A1B4L 6  
A1B4L C10 C6  C 0 1 Y N N N N N 7.784  8.561  25.243 -4.832 0.129  -1.023 C10 A1B4L 7  
A1B4L C13 C7  C 0 1 Y N N N N N 10.516 8.551  22.865 -3.443 -2.201 1.382  C13 A1B4L 8  
A1B4L C15 C8  C 0 1 N N N N N N 9.848  14.345 21.096 2.454  0.275  -0.811 C15 A1B4L 9  
A1B4L O1  O1  O 0 1 N N N N N N 8.591  12.134 22.175 -0.201 -0.083 -1.227 O1  A1B4L 10 
A1B4L C3  C9  C 0 1 N N N N N N 12.375 14.573 22.509 2.705  1.097  2.008  C3  A1B4L 11 
A1B4L C2  C10 C 0 1 N N N N N N 12.219 15.006 21.047 3.897  0.560  1.212  C2  A1B4L 12 
A1B4L C1  C11 C 0 1 N N S N N N 11.157 14.171 20.322 3.405  -0.439 0.156  C1  A1B4L 13 
A1B4L C   C12 C 0 1 N N N N N N 11.012 14.588 18.869 4.584  -0.989 -0.604 C   A1B4L 14 
A1B4L O   O2  O 0 1 N N N N N N 10.740 15.751 18.562 5.707  -0.622 -0.330 O   A1B4L 15 
A1B4L N   N2  N 0 1 N N N N N N 11.171 13.627 17.974 4.391  -1.890 -1.587 N   A1B4L 16 
A1B4L C14 C13 C 0 1 Y N N N N N 9.340  9.933  24.087 -2.917 -0.280 0.409  C14 A1B4L 17 
A1B4L O2  O3  O 0 1 Y N N N N N 10.378 9.884  23.192 -2.523 -1.226 1.283  O2  A1B4L 18 
A1B4L C12 C14 C 0 1 Y N N N N N 9.626  7.782  23.493 -4.484 -1.936 0.581  C12 A1B4L 19 
A1B4L C11 C15 C 0 1 Y N N N N N 8.834  8.654  24.320 -4.172 -0.668 -0.089 C11 A1B4L 20 
A1B4L C9  C16 C 0 1 Y N N N N N 7.278  9.694  25.871 -4.249 1.288  -1.457 C9  A1B4L 21 
A1B4L H7  H1  H 0 1 N N N N N N 11.152 14.109 24.219 2.241  2.707  0.649  H7  A1B4L 22 
A1B4L H8  H2  H 0 1 N N N N N N 10.700 15.622 23.363 0.851  2.125  1.600  H8  A1B4L 23 
A1B4L H10 H3  H 0 1 N N N N N N 10.505 12.449 24.658 -0.906 1.054  1.526  H10 A1B4L 24 
A1B4L H9  H4  H 0 1 N N N N N N 8.908  13.209 24.971 -0.907 2.421  0.387  H9  A1B4L 25 
A1B4L H11 H5  H 0 1 N N N N N N 7.392  11.820 26.081 -2.562 2.594  -1.321 H11 A1B4L 26 
A1B4L H13 H6  H 0 1 N N N N N N 7.361  7.594  25.470 -5.798 -0.167 -1.403 H13 A1B4L 27 
A1B4L H15 H7  H 0 1 N N N N N N 11.260 8.173  22.179 -3.358 -3.070 2.018  H15 A1B4L 28 
A1B4L H17 H8  H 0 1 N N N N N N 9.048  13.779 20.597 2.023  -0.450 -1.501 H17 A1B4L 29 
A1B4L H16 H9  H 0 1 N N N N N N 9.579  15.411 21.128 3.001  1.033  -1.371 H16 A1B4L 30 
A1B4L H6  H10 H 0 1 N N N N N N 12.792 13.556 22.539 3.060  1.792  2.770  H6  A1B4L 31 
A1B4L H5  H11 H 0 1 N N N N N N 13.062 15.266 23.017 2.183  0.269  2.486  H5  A1B4L 32 
A1B4L H4  H12 H 0 1 N N N N N N 13.183 14.881 20.533 4.404  1.387  0.715  H4  A1B4L 33 
A1B4L H3  H13 H 0 1 N N N N N N 11.922 16.065 21.018 4.592  0.063  1.889  H3  A1B4L 34 
A1B4L H   H14 H 0 1 N N N N N N 11.453 13.112 20.361 2.874  -1.255 0.646  H   A1B4L 35 
A1B4L H1  H15 H 0 1 N N N N N N 11.071 13.829 17.000 3.493  -2.184 -1.806 H1  A1B4L 36 
A1B4L H2  H16 H 0 1 N N N N N N 11.391 12.698 18.272 5.151  -2.245 -2.076 H2  A1B4L 37 
A1B4L H14 H17 H 0 1 N N N N N N 9.520  6.711  23.399 -5.372 -2.537 0.451  H14 A1B4L 38 
A1B4L H12 H18 H 0 1 N N N N N N 6.470  9.597  26.581 -4.758 1.904  -2.184 H12 A1B4L 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 
A1B4L N   C   SING N N 1  
A1B4L O   C   DOUB N N 2  
A1B4L C   C1  SING N N 3  
A1B4L C1  C2  SING N N 4  
A1B4L C2  C3  SING N N 5  
A1B4L C3  C4  SING N N 6  
A1B4L C4  N1  SING N N 7  
A1B4L N1  C5  SING N N 8  
A1B4L C5  O1  DOUB N N 9  
A1B4L C6  C5  SING N N 10 
A1B4L C7  C6  SING N N 11 
A1B4L C7  C8  DOUB Y N 12 
A1B4L C8  C9  SING Y N 13 
A1B4L C9  C10 DOUB Y N 14 
A1B4L C10 C11 SING Y N 15 
A1B4L C11 C12 SING Y N 16 
A1B4L C12 C13 DOUB Y N 17 
A1B4L C13 O2  SING Y N 18 
A1B4L O2  C14 SING Y N 19 
A1B4L C14 C7  SING Y N 20 
A1B4L C11 C14 DOUB Y N 21 
A1B4L C15 N1  SING N N 22 
A1B4L C1  C15 SING N N 23 
A1B4L C4  H7  SING N N 24 
A1B4L C4  H8  SING N N 25 
A1B4L C6  H10 SING N N 26 
A1B4L C6  H9  SING N N 27 
A1B4L C8  H11 SING N N 28 
A1B4L C10 H13 SING N N 29 
A1B4L C13 H15 SING N N 30 
A1B4L C15 H17 SING N N 31 
A1B4L C15 H16 SING N N 32 
A1B4L C3  H6  SING N N 33 
A1B4L C3  H5  SING N N 34 
A1B4L C2  H4  SING N N 35 
A1B4L C2  H3  SING N N 36 
A1B4L C1  H   SING N N 37 
A1B4L N   H1  SING N N 38 
A1B4L N   H2  SING N N 39 
A1B4L C12 H14 SING N N 40 
A1B4L 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 
A1B4L SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cccc2ccoc12"                                                                                                   
A1B4L InChI            InChI                1.06    "InChI=1S/C16H18N2O3/c17-16(20)13-5-2-7-18(10-13)14(19)9-12-4-1-3-11-6-8-21-15(11)12/h1,3-4,6,8,13H,2,5,7,9-10H2,(H2,17,20)/t13-/m0/s1" 
A1B4L InChIKey         InChI                1.06    UBPLXXDIBAGAQY-ZDUSSCGKSA-N                                                                                                             
A1B4L SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3ccoc23"                                                                                               
A1B4L SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3ccoc23"                                                                                                
A1B4L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2ccoc2c(c1)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                            
A1B4L SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2ccoc2c(c1)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 
A1B4L "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1-benzofuran-7-yl)acetyl]piperidine-3-carboxamide"        
A1B4L "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(1-benzofuran-7-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 
A1B4L "Create component" 2025-03-24 RCSB 
A1B4L "Initial release"  2025-04-02 RCSB 
# 
