data_A1BPD
# 
_chem_comp.id                                    A1BPD 
_chem_comp.name                                  "(3S)-1-[(2-acetamidophenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N3 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                        303.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPD 
_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        7HY0 
_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 
A1BPD N1  N1  N 0 1 N N N N N N 8.646  15.956 21.408 1.514  0.786  0.640  N1  A1BPD 1  
A1BPD C4  C1  C 0 1 Y N N N N N 8.624  10.560 23.332 -4.594 1.492  -0.853 C4  A1BPD 2  
A1BPD C5  C2  C 0 1 Y N N N N N 9.396  11.451 22.634 -3.968 2.536  -0.198 C5  A1BPD 3  
A1BPD C6  C3  C 0 1 Y N N N N N 9.067  12.795 22.628 -2.772 2.323  0.463  C6  A1BPD 4  
A1BPD C7  C4  C 0 1 Y N N N N N 7.966  13.262 23.342 -2.200 1.066  0.471  C7  A1BPD 5  
A1BPD C8  C5  C 0 1 N N N N N N 7.470  14.669 23.111 -0.897 0.835  1.192  C8  A1BPD 6  
A1BPD C10 C6  C 0 1 N N N N N N 9.708  16.341 22.352 1.799  0.485  2.049  C10 A1BPD 7  
A1BPD C13 C7  C 0 1 N N S N N N 10.076 16.136 19.466 3.485  -0.379 -0.205 C13 A1BPD 8  
A1BPD C15 C8  C 0 1 N N N N N N 8.757  16.570 20.083 2.638  0.894  -0.301 C15 A1BPD 9  
A1BPD O2  O1  O 0 1 N N N N N N 9.815  17.582 17.568 5.816  -0.297 -0.562 O2  A1BPD 10 
A1BPD C14 C9  C 0 1 N N N N N N 10.253 16.511 18.006 4.714  -0.230 -1.064 C14 A1BPD 11 
A1BPD N2  N2  N 0 1 N N N N N N 10.837 15.595 17.242 4.589  -0.023 -2.390 N2  A1BPD 12 
A1BPD C12 C10 C 0 1 N N N N N N 11.232 16.637 20.358 3.902  -0.600 1.250  C12 A1BPD 13 
A1BPD C11 C11 C 0 1 N N N N N N 11.100 16.065 21.772 2.655  -0.784 2.118  C11 A1BPD 14 
A1BPD C9  C12 C 0 1 N N N N N N 7.654  15.079 21.663 0.246  0.955  0.216  C9  A1BPD 15 
A1BPD O1  O2  O 0 1 N N N N N N 6.862  14.727 20.805 0.024  1.204  -0.950 O1  A1BPD 16 
A1BPD C3  C13 C 0 1 Y N N N N N 7.554  11.003 24.093 -4.030 0.231  -0.845 C3  A1BPD 17 
A1BPD C2  C14 C 0 1 Y N N N N N 7.244  12.356 24.130 -2.826 0.015  -0.186 C2  A1BPD 18 
A1BPD N   N3  N 0 1 N N N N N N 6.251  12.855 25.006 -2.252 -1.260 -0.176 N   A1BPD 19 
A1BPD C1  C15 C 0 1 N N N N N N 5.031  12.326 25.304 -3.039 -2.354 -0.136 C1  A1BPD 20 
A1BPD O   O3  O 0 1 N N N N N N 4.643  11.236 24.867 -4.245 -2.235 -0.191 O   A1BPD 21 
A1BPD C   C16 C 0 1 N N N N N N 4.155  13.200 26.160 -2.421 -3.724 -0.023 C   A1BPD 22 
A1BPD H6  H1  H 0 1 N N N N N N 8.851  9.505  23.289 -5.528 1.661  -1.369 H6  A1BPD 23 
A1BPD H7  H2  H 0 1 N N N N N N 10.261 11.104 22.089 -4.413 3.520  -0.203 H7  A1BPD 24 
A1BPD H8  H3  H 0 1 N N N N N N 9.671  13.490 22.063 -2.285 3.141  0.974  H8  A1BPD 25 
A1BPD H10 H4  H 0 1 N N N N N N 6.401  14.720 23.366 -0.781 1.579  1.980  H10 A1BPD 26 
A1BPD H9  H5  H 0 1 N N N N N N 8.034  15.360 23.755 -0.896 -0.162 1.631  H9  A1BPD 27 
A1BPD H11 H6  H 0 1 N N N N N N 9.619  17.415 22.572 2.341  1.317  2.499  H11 A1BPD 28 
A1BPD H12 H7  H 0 1 N N N N N N 9.587  15.765 23.281 0.863  0.323  2.585  H12 A1BPD 29 
A1BPD H   H8  H 0 1 N N N N N N 10.100 15.037 19.515 2.900  -1.231 -0.550 H   A1BPD 30 
A1BPD H19 H9  H 0 1 N N N N N N 8.733  17.666 20.177 2.256  1.003  -1.316 H19 A1BPD 31 
A1BPD H20 H10 H 0 1 N N N N N N 7.922  16.238 19.448 3.248  1.760  -0.043 H20 A1BPD 32 
A1BPD H18 H11 H 0 1 N N N N N N 10.940 15.755 16.260 3.707  0.030  -2.791 H18 A1BPD 33 
A1BPD H17 H12 H 0 1 N N N N N N 11.174 14.746 17.648 5.380  0.072  -2.943 H17 A1BPD 34 
A1BPD H15 H13 H 0 1 N N N N N N 11.202 17.736 20.407 4.526  -1.492 1.318  H15 A1BPD 35 
A1BPD H16 H14 H 0 1 N N N N N N 12.190 16.315 19.925 4.466  0.264  1.602  H16 A1BPD 36 
A1BPD H13 H15 H 0 1 N N N N N N 11.858 16.530 22.420 2.954  -0.965 3.151  H13 A1BPD 37 
A1BPD H14 H16 H 0 1 N N N N N N 11.265 14.978 21.737 2.079  -1.633 1.752  H14 A1BPD 38 
A1BPD H5  H17 H 0 1 N N N N N N 6.962  10.297 24.656 -4.519 -0.584 -1.357 H5  A1BPD 39 
A1BPD H4  H18 H 0 1 N N N N N N 6.475  13.712 25.469 -1.287 -1.358 -0.198 H4  A1BPD 40 
A1BPD H1  H19 H 0 1 N N N N N N 3.180  12.712 26.306 -1.335 -3.630 0.014  H1  A1BPD 41 
A1BPD H2  H20 H 0 1 N N N N N N 4.636  13.357 27.137 -2.774 -4.208 0.887  H2  A1BPD 42 
A1BPD H3  H21 H 0 1 N N N N N N 4.009  14.171 25.664 -2.705 -4.323 -0.887 H3  A1BPD 43 
# 
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 
A1BPD C   C1  SING N N 1  
A1BPD O   C1  DOUB N N 2  
A1BPD C1  N   SING N N 3  
A1BPD N   C2  SING N N 4  
A1BPD C2  C3  DOUB Y N 5  
A1BPD C3  C4  SING Y N 6  
A1BPD C4  C5  DOUB Y N 7  
A1BPD C5  C6  SING Y N 8  
A1BPD C6  C7  DOUB Y N 9  
A1BPD C2  C7  SING Y N 10 
A1BPD C7  C8  SING N N 11 
A1BPD C8  C9  SING N N 12 
A1BPD O1  C9  DOUB N N 13 
A1BPD C9  N1  SING N N 14 
A1BPD N1  C10 SING N N 15 
A1BPD C10 C11 SING N N 16 
A1BPD C11 C12 SING N N 17 
A1BPD C12 C13 SING N N 18 
A1BPD C13 C14 SING N N 19 
A1BPD N2  C14 SING N N 20 
A1BPD C14 O2  DOUB N N 21 
A1BPD C15 C13 SING N N 22 
A1BPD N1  C15 SING N N 23 
A1BPD C4  H6  SING N N 24 
A1BPD C5  H7  SING N N 25 
A1BPD C6  H8  SING N N 26 
A1BPD C8  H10 SING N N 27 
A1BPD C8  H9  SING N N 28 
A1BPD C10 H11 SING N N 29 
A1BPD C10 H12 SING N N 30 
A1BPD C13 H   SING N N 31 
A1BPD C15 H19 SING N N 32 
A1BPD C15 H20 SING N N 33 
A1BPD N2  H18 SING N N 34 
A1BPD N2  H17 SING N N 35 
A1BPD C12 H15 SING N N 36 
A1BPD C12 H16 SING N N 37 
A1BPD C11 H13 SING N N 38 
A1BPD C11 H14 SING N N 39 
A1BPD C3  H5  SING N N 40 
A1BPD N   H4  SING N N 41 
A1BPD C   H1  SING N N 42 
A1BPD C   H2  SING N N 43 
A1BPD C   H3  SING N N 44 
# 
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 
A1BPD SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1NC(C)=O)N1CCCC(C1)C(N)=O"                                                                                                          
A1BPD InChI            InChI                1.06    "InChI=1S/C16H21N3O3/c1-11(20)18-14-7-3-2-5-12(14)9-15(21)19-8-4-6-13(10-19)16(17)22/h2-3,5,7,13H,4,6,8-10H2,1H3,(H2,17,22)(H,18,20)/t13-/m0/s1" 
A1BPD InChIKey         InChI                1.06    CQOBSIHMSYPJCZ-ZDUSSCGKSA-N                                                                                                                      
A1BPD SMILES_CANONICAL CACTVS               3.385   "CC(=O)Nc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                     
A1BPD SMILES           CACTVS               3.385   "CC(=O)Nc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                       
A1BPD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                     
A1BPD SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1ccccc1CC(=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 
A1BPD "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-acetamidophenyl)acetyl]piperidine-3-carboxamide"        
A1BPD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-acetamidophenyl)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 
A1BPD "Create component" 2025-01-13 RCSB 
A1BPD "Initial release"  2025-02-26 RCSB 
# 
