data_A1B16
# 
_chem_comp.id                                    A1B16 
_chem_comp.name                                  "(3S)-6-oxo-1-phenylpiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_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                        218.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B16 
_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        7I3R 
_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 
A1B16 N1  N1  N 0 1 N N N N N N 10.917 13.007 22.547 0.288  -0.328 -0.029 N1  A1B16 1  
A1B16 C4  C1  C 0 1 N N N N N N 11.962 13.572 23.223 0.075  -1.645 -0.007 C4  A1B16 2  
A1B16 C5  C2  C 0 1 Y N N N N N 10.137 11.979 23.168 1.612  0.123  0.001  C5  A1B16 3  
A1B16 C6  C3  C 0 1 Y N N N N N 10.459 10.642 22.950 2.240  0.356  1.217  C6  A1B16 4  
A1B16 C7  C4  C 0 1 Y N N N N N 9.800  9.652  23.663 3.548  0.801  1.243  C7  A1B16 5  
A1B16 C8  C5  C 0 1 Y N N N N N 8.820  9.988  24.585 4.231  1.014  0.060  C8  A1B16 6  
A1B16 C10 C6  C 0 1 Y N N N N N 9.132  12.313 24.070 2.303  0.332  -1.186 C10 A1B16 7  
A1B16 O1  O1  O 0 1 N N N N N N 12.210 13.280 24.385 1.039  -2.382 -0.003 O1  A1B16 8  
A1B16 C3  C7  C 0 1 N N N N N N 12.858 14.548 22.490 -1.293 -2.263 0.014  C3  A1B16 9  
A1B16 C2  C8  C 0 1 N N N N N N 12.402 14.999 21.107 -2.336 -1.235 -0.429 C2  A1B16 10 
A1B16 C11 C9  C 0 1 N N N N N N 10.528 13.366 21.162 -0.772 0.670  -0.089 C11 A1B16 11 
A1B16 C1  C10 C 0 1 N N S N N N 11.727 13.858 20.342 -2.104 0.061  0.358  C1  A1B16 12 
A1B16 C   C11 C 0 1 N N N N N N 11.275 14.303 18.961 -3.222 1.031  0.075  C   A1B16 13 
A1B16 O   O2  O 0 1 N N N N N N 10.700 15.385 18.791 -2.977 2.112  -0.417 O   A1B16 14 
A1B16 N   N2  N 0 1 N N N N N N 11.506 13.446 17.978 -4.494 0.698  0.370  N   A1B16 15 
A1B16 C9  C12 C 0 1 Y N N N N N 8.480  11.312 24.775 3.609  0.782  -1.153 C9  A1B16 16 
A1B16 H7  H1  H 0 1 N N N N N N 11.218 10.377 22.229 1.707  0.191  2.141  H7  A1B16 17 
A1B16 H8  H2  H 0 1 N N N N N N 10.051 8.614  23.500 4.037  0.983  2.188  H8  A1B16 18 
A1B16 H9  H3  H 0 1 N N N N N N 8.324  9.215  25.153 5.253  1.362  0.083  H9  A1B16 19 
A1B16 H11 H4  H 0 1 N N N N N N 8.861  13.347 24.221 1.819  0.147  -2.133 H11 A1B16 20 
A1B16 H6  H5  H 0 1 N N N N N N 13.844 14.073 22.376 -1.315 -3.116 -0.664 H6  A1B16 21 
A1B16 H5  H6  H 0 1 N N N N N N 12.954 15.446 23.117 -1.523 -2.598 1.026  H5  A1B16 22 
A1B16 H4  H7  H 0 1 N N N N N N 13.277 15.344 20.537 -2.230 -1.040 -1.496 H4  A1B16 23 
A1B16 H3  H8  H 0 1 N N N N N N 11.687 15.827 21.218 -3.337 -1.615 -0.223 H3  A1B16 24 
A1B16 H13 H9  H 0 1 N N N N N N 10.101 12.479 20.671 -0.523 1.501  0.571  H13 A1B16 25 
A1B16 H12 H10 H 0 1 N N N N N N 9.772  14.164 21.200 -0.864 1.037  -1.111 H12 A1B16 26 
A1B16 H   H11 H 0 1 N N N N N N 12.444 13.031 20.233 -2.069 -0.160 1.424  H   A1B16 27 
A1B16 H1  H12 H 0 1 N N N N N N 11.211 13.662 17.047 -4.690 -0.167 0.764  H1  A1B16 28 
A1B16 H2  H13 H 0 1 N N N N N N 11.975 12.583 18.167 -5.214 1.322  0.188  H2  A1B16 29 
A1B16 H10 H14 H 0 1 N N N N N N 7.701  11.570 25.477 4.145  0.949  -2.076 H10 A1B16 30 
# 
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 
A1B16 N   C   SING N N 1  
A1B16 O   C   DOUB N N 2  
A1B16 C   C1  SING N N 3  
A1B16 C1  C2  SING N N 4  
A1B16 C2  C3  SING N N 5  
A1B16 C3  C4  SING N N 6  
A1B16 C4  O1  DOUB N N 7  
A1B16 N1  C4  SING N N 8  
A1B16 C5  N1  SING N N 9  
A1B16 C5  C6  SING Y N 10 
A1B16 C6  C7  DOUB Y N 11 
A1B16 C7  C8  SING Y N 12 
A1B16 C8  C9  DOUB Y N 13 
A1B16 C9  C10 SING Y N 14 
A1B16 C10 C5  DOUB Y N 15 
A1B16 C11 N1  SING N N 16 
A1B16 C1  C11 SING N N 17 
A1B16 C6  H7  SING N N 18 
A1B16 C7  H8  SING N N 19 
A1B16 C8  H9  SING N N 20 
A1B16 C10 H11 SING N N 21 
A1B16 C3  H6  SING N N 22 
A1B16 C3  H5  SING N N 23 
A1B16 C2  H4  SING N N 24 
A1B16 C2  H3  SING N N 25 
A1B16 C11 H13 SING N N 26 
A1B16 C11 H12 SING N N 27 
A1B16 C1  H   SING N N 28 
A1B16 N   H1  SING N N 29 
A1B16 N   H2  SING N N 30 
A1B16 C9  H10 SING N N 31 
# 
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 
A1B16 SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)c1ccccc1"                                                                        
A1B16 InChI            InChI                1.06    "InChI=1S/C12H14N2O2/c13-12(16)9-6-7-11(15)14(8-9)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H2,13,16)/t9-/m0/s1" 
A1B16 InChIKey         InChI                1.06    QUDHARAVDXCJDA-VIFPVBQESA-N                                                                           
A1B16 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)c2ccccc2"                                                                    
A1B16 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)c2ccccc2"                                                                     
A1B16 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)N2C[C@H](CCC2=O)C(=O)N"                                                                    
A1B16 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)N2CC(CCC2=O)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 
A1B16 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-6-oxo-1-phenylpiperidine-3-carboxamide"               
A1B16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-6-oxidanylidene-1-phenyl-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 
A1B16 "Create component" 2025-03-21 RCSB 
A1B16 "Initial release"  2025-04-02 RCSB 
# 
