data_A1B3Z
# 
_chem_comp.id                                    A1B3Z 
_chem_comp.name                                  "(3S)-1-[(2-carbamoylphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_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                        289.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3Z 
_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        7I5J 
_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 
A1B3Z N1  N1  N 0 1 N N N N N N 9.610  15.732 22.043 1.149  0.954  0.138  N1  A1B3Z 1  
A1B3Z C4  C1  C 0 1 Y N N N N N 6.126  12.845 25.764 -4.554 1.447  -1.057 C4  A1B3Z 2  
A1B3Z C5  C2  C 0 1 Y N N N N N 6.980  13.696 25.087 -3.334 1.760  -0.484 C5  A1B3Z 3  
A1B3Z C6  C3  C 0 1 Y N N N N N 8.051  13.201 24.348 -2.575 0.773  0.111  C6  A1B3Z 4  
A1B3Z C7  C4  C 0 1 N N N N N N 9.098  14.170 23.844 -1.246 1.115  0.735  C7  A1B3Z 5  
A1B3Z C8  C5  C 0 1 N N N N N N 8.759  14.786 22.498 -0.135 0.738  -0.211 C8  A1B3Z 6  
A1B3Z C10 C6  C 0 1 N N N N N N 12.035 16.219 22.126 2.472  0.642  2.165  C10 A1B3Z 7  
A1B3Z C13 C7  C 0 1 N N N N N N 10.759 16.525 18.470 4.422  -0.595 -0.891 C13 A1B3Z 8  
A1B3Z O2  O1  O 0 1 N N N N N N 10.273 17.614 18.146 5.531  -0.265 -0.526 O2  A1B3Z 9  
A1B3Z N2  N2  N 0 1 N N N N N N 11.284 15.684 17.597 4.261  -1.212 -2.079 N2  A1B3Z 10 
A1B3Z C12 C8  C 0 1 N N S N N N 10.794 16.079 19.922 3.226  -0.316 -0.018 C12 A1B3Z 11 
A1B3Z C11 C9  C 0 1 N N N N N N 11.940 16.748 20.696 3.682  0.388  1.262  C11 A1B3Z 12 
A1B3Z C9  C10 C 0 1 N N N N N N 10.699 16.326 22.839 1.481  1.556  1.437  C9  A1B3Z 13 
A1B3Z C14 C11 C 0 1 N N N N N N 9.479  16.268 20.684 2.243  0.586  -0.770 C14 A1B3Z 14 
A1B3Z O1  O2  O 0 1 N N N N N N 7.765  14.454 21.873 -0.396 0.241  -1.286 O1  A1B3Z 15 
A1B3Z C1  C12 C 0 1 Y N N N N N 8.209  11.808 24.238 -3.040 -0.543 0.133  C1  A1B3Z 16 
A1B3Z C   C13 C 0 1 N N N N N N 9.359  11.173 23.510 -2.229 -1.606 0.764  C   A1B3Z 17 
A1B3Z O   O3  O 0 1 N N N N N N 10.412 11.803 23.343 -1.114 -1.356 1.176  O   A1B3Z 18 
A1B3Z N   N3  N 0 1 N N N N N N 9.220  9.925  23.085 -2.727 -2.853 0.881  N   A1B3Z 19 
A1B3Z C3  C14 C 0 1 Y N N N N N 6.299  11.489 25.679 -5.023 0.146  -1.034 C3  A1B3Z 20 
A1B3Z C2  C15 C 0 1 Y N N N N N 7.311  10.964 24.894 -4.271 -0.851 -0.447 C2  A1B3Z 21 
A1B3Z H5  H1  H 0 1 N N N N N N 5.322  13.250 26.360 -5.144 2.224  -1.521 H5  A1B3Z 22 
A1B3Z H6  H2  H 0 1 N N N N N N 6.813  14.762 25.132 -2.975 2.778  -0.502 H6  A1B3Z 23 
A1B3Z H7  H3  H 0 1 N N N N N N 9.205  14.980 24.580 -1.204 2.186  0.937  H7  A1B3Z 24 
A1B3Z H8  H4  H 0 1 N N N N N N 10.053 13.632 23.750 -1.131 0.565  1.669  H8  A1B3Z 25 
A1B3Z H11 H5  H 0 1 N N N N N N 12.784 16.806 22.677 1.988  -0.306 2.400  H11 A1B3Z 26 
A1B3Z H12 H6  H 0 1 N N N N N N 12.344 15.164 22.099 2.801  1.122  3.087  H12 A1B3Z 27 
A1B3Z H16 H7  H 0 1 N N N N N N 11.300 15.918 16.625 5.030  -1.392 -2.641 H16 A1B3Z 28 
A1B3Z H15 H8  H 0 1 N N N N N N 11.665 14.814 17.908 3.374  -1.477 -2.371 H15 A1B3Z 29 
A1B3Z H   H9  H 0 1 N N N N N N 11.005 14.999 19.918 2.736  -1.255 0.238  H   A1B3Z 30 
A1B3Z H13 H10 H 0 1 N N N N N N 11.764 17.833 20.728 4.151  1.338  1.007  H13 A1B3Z 31 
A1B3Z H14 H11 H 0 1 N N N N N N 12.888 16.545 20.176 4.400  -0.242 1.787  H14 A1B3Z 32 
A1B3Z H9  H12 H 0 1 N N N N N N 10.473 17.388 23.017 1.933  2.535  1.281  H9  A1B3Z 33 
A1B3Z H10 H13 H 0 1 N N N N N N 10.765 15.799 23.802 0.574  1.660  2.034  H10 A1B3Z 34 
A1B3Z H17 H14 H 0 1 N N N N N N 9.238  17.340 20.736 1.840  0.051  -1.630 H17 A1B3Z 35 
A1B3Z H18 H15 H 0 1 N N N N N N 8.673  15.736 20.158 2.758  1.487  -1.106 H18 A1B3Z 36 
A1B3Z H2  H16 H 0 1 N N N N N N 9.977  9.469  22.616 -3.618 -3.053 0.552  H2  A1B3Z 37 
A1B3Z H1  H17 H 0 1 N N N N N N 8.358  9.439  23.233 -2.196 -3.551 1.295  H1  A1B3Z 38 
A1B3Z H4  H18 H 0 1 N N N N N N 5.644  10.827 26.226 -5.976 -0.091 -1.483 H4  A1B3Z 39 
A1B3Z H3  H19 H 0 1 N N N N N N 7.407  9.893  24.788 -4.637 -1.867 -0.433 H3  A1B3Z 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 
A1B3Z N   C   SING N N 1  
A1B3Z O   C   DOUB N N 2  
A1B3Z C   C1  SING N N 3  
A1B3Z C1  C2  DOUB Y N 4  
A1B3Z C2  C3  SING Y N 5  
A1B3Z C3  C4  DOUB Y N 6  
A1B3Z C4  C5  SING Y N 7  
A1B3Z C5  C6  DOUB Y N 8  
A1B3Z C1  C6  SING Y N 9  
A1B3Z C6  C7  SING N N 10 
A1B3Z C7  C8  SING N N 11 
A1B3Z O1  C8  DOUB N N 12 
A1B3Z C8  N1  SING N N 13 
A1B3Z N1  C9  SING N N 14 
A1B3Z C9  C10 SING N N 15 
A1B3Z C10 C11 SING N N 16 
A1B3Z C11 C12 SING N N 17 
A1B3Z C12 C13 SING N N 18 
A1B3Z N2  C13 SING N N 19 
A1B3Z C13 O2  DOUB N N 20 
A1B3Z C14 C12 SING N N 21 
A1B3Z N1  C14 SING N N 22 
A1B3Z C4  H5  SING N N 23 
A1B3Z C5  H6  SING N N 24 
A1B3Z C7  H7  SING N N 25 
A1B3Z C7  H8  SING N N 26 
A1B3Z C10 H11 SING N N 27 
A1B3Z C10 H12 SING N N 28 
A1B3Z N2  H16 SING N N 29 
A1B3Z N2  H15 SING N N 30 
A1B3Z C12 H   SING N N 31 
A1B3Z C11 H13 SING N N 32 
A1B3Z C11 H14 SING N N 33 
A1B3Z C9  H9  SING N N 34 
A1B3Z C9  H10 SING N N 35 
A1B3Z C14 H17 SING N N 36 
A1B3Z C14 H18 SING N N 37 
A1B3Z N   H2  SING N N 38 
A1B3Z N   H1  SING N N 39 
A1B3Z C3  H4  SING N N 40 
A1B3Z C2  H3  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 
A1B3Z SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1C(N)=O)N1CCCC(C1)C(N)=O"                                                                                                    
A1B3Z InChI            InChI                1.06    "InChI=1S/C15H19N3O3/c16-14(20)11-5-3-7-18(9-11)13(19)8-10-4-1-2-6-12(10)15(17)21/h1-2,4,6,11H,3,5,7-9H2,(H2,16,20)(H2,17,21)/t11-/m0/s1" 
A1B3Z InChIKey         InChI                1.06    KSEBAGNDQOTDCD-NSHDSACASA-N                                                                                                               
A1B3Z SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2C(N)=O"                                                                                                
A1B3Z SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccccc2C(N)=O"                                                                                                 
A1B3Z SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CCC[C@@H](C2)C(=O)N)C(=O)N"                                                                                           
A1B3Z SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CCCC(C2)C(=O)N)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 
A1B3Z "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-carbamoylphenyl)acetyl]piperidine-3-carboxamide"            
A1B3Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-aminocarbonylphenyl)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 
A1B3Z "Create component" 2025-03-21 RCSB 
A1B3Z "Initial release"  2025-04-02 RCSB 
# 
