data_A1I3U
# 
_chem_comp.id                                    A1I3U 
_chem_comp.name                                  1-ethanoylpiperidine-4-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 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                     2025-02-18 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        170.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I3U 
_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        9IFI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I3U N1  N1  N 0 1 N N N N N N -43.721 -24.867 90.714 3.647  0.880  -0.020 N1  A1I3U 1  
A1I3U C4  C1  C 0 1 N N N N N N -41.694 -24.526 91.991 1.380  0.017  0.465  C4  A1I3U 2  
A1I3U C5  C2  C 0 1 N N N N N N -40.734 -25.483 92.714 0.571  -1.252 0.187  C5  A1I3U 3  
A1I3U C6  C3  C 0 1 N N N N N N -39.396 -24.806 92.983 -0.813 -1.121 0.832  C6  A1I3U 4  
A1I3U C7  C4  C 0 1 N N N N N N -43.061 -25.176 91.819 2.754  -0.122 -0.140 C7  A1I3U 5  
A1I3U N   N2  N 0 1 N N N N N N -39.596 -23.574 93.750 -1.444 0.115  0.351  N   A1I3U 6  
A1I3U C   C5  C 0 1 N N N N N N -38.996 -21.952 95.481 -3.411 -1.220 -0.336 C   A1I3U 7  
A1I3U O   O1  O 0 1 N N N N N N -38.776 -24.308 95.703 -3.183 1.115  -0.597 O   A1I3U 8  
A1I3U C1  C6  C 0 1 N N N N N N -39.105 -23.366 94.995 -2.672 0.087  -0.204 C1  A1I3U 9  
A1I3U C2  C7  C 0 1 N N N N N N -40.440 -22.615 93.031 -0.712 1.382  0.486  C2  A1I3U 10 
A1I3U C3  C8  C 0 1 N N N N N N -41.820 -23.211 92.773 0.670  1.223  -0.155 C3  A1I3U 11 
A1I3U O1  O2  O 0 1 N N N N N N -43.508 -25.943 92.674 3.055  -1.135 -0.734 O1  A1I3U 12 
A1I3U H12 H1  H 0 1 N N N N N N -44.624 -25.261 90.544 3.406  1.691  0.455  H12 A1I3U 13 
A1I3U H13 H2  H 0 1 N N N N N N -43.317 -24.239 90.049 4.533  0.789  -0.405 H13 A1I3U 14 
A1I3U H7  H3  H 0 1 N N N N N N -41.282 -24.303 90.996 1.470  0.163  1.541  H7  A1I3U 15 
A1I3U H8  H4  H 0 1 N N N N N N -41.182 -25.789 93.671 0.459  -1.384 -0.889 H8  A1I3U 16 
A1I3U H9  H5  H 0 1 N N N N N N -40.569 -26.371 92.086 1.089  -2.113 0.608  H9  A1I3U 17 
A1I3U H10 H6  H 0 1 N N N N N N -38.752 -25.490 93.555 -1.427 -1.977 0.555  H10 A1I3U 18 
A1I3U H11 H7  H 0 1 N N N N N N -38.913 -24.563 92.025 -0.708 -1.082 1.917  H11 A1I3U 19 
A1I3U H2  H8  H 0 1 N N N N N N -38.597 -21.946 96.506 -3.167 -1.680 -1.293 H2  A1I3U 20 
A1I3U H1  H9  H 0 1 N N N N N N -38.320 -21.389 94.821 -3.115 -1.887 0.474  H1  A1I3U 21 
A1I3U H   H10 H 0 1 N N N N N N -39.991 -21.484 95.472 -4.484 -1.038 -0.282 H   A1I3U 22 
A1I3U H3  H11 H 0 1 N N N N N N -40.547 -21.702 93.635 -1.260 2.176  -0.020 H3  A1I3U 23 
A1I3U H4  H12 H 0 1 N N N N N N -39.967 -22.366 92.070 -0.599 1.627  1.542  H4  A1I3U 24 
A1I3U H5  H13 H 0 1 N N N N N N -42.316 -23.407 93.735 1.259  2.122  0.022  H5  A1I3U 25 
A1I3U H6  H14 H 0 1 N N N N N N -42.420 -22.498 92.189 0.557  1.067  -1.228 H6  A1I3U 26 
# 
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 
A1I3U C  C1  SING N N 1  
A1I3U O  C1  DOUB N N 2  
A1I3U C1 N   SING N N 3  
A1I3U N  C2  SING N N 4  
A1I3U C2 C3  SING N N 5  
A1I3U C3 C4  SING N N 6  
A1I3U C5 C4  SING N N 7  
A1I3U C6 C5  SING N N 8  
A1I3U N  C6  SING N N 9  
A1I3U C4 C7  SING N N 10 
A1I3U C7 O1  DOUB N N 11 
A1I3U N1 C7  SING N N 12 
A1I3U N1 H12 SING N N 13 
A1I3U N1 H13 SING N N 14 
A1I3U C4 H7  SING N N 15 
A1I3U C5 H8  SING N N 16 
A1I3U C5 H9  SING N N 17 
A1I3U C6 H10 SING N N 18 
A1I3U C6 H11 SING N N 19 
A1I3U C  H2  SING N N 20 
A1I3U C  H1  SING N N 21 
A1I3U C  H   SING N N 22 
A1I3U C2 H3  SING N N 23 
A1I3U C2 H4  SING N N 24 
A1I3U C3 H5  SING N N 25 
A1I3U C3 H6  SING N N 26 
# 
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 
A1I3U InChI            InChI                1.06  "InChI=1S/C8H14N2O2/c1-6(11)10-4-2-7(3-5-10)8(9)12/h7H,2-5H2,1H3,(H2,9,12)" 
A1I3U InChIKey         InChI                1.06  NWZYRRPOEASODK-UHFFFAOYSA-N                                                 
A1I3U SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCC(CC1)C(N)=O"                                                    
A1I3U SMILES           CACTVS               3.385 "CC(=O)N1CCC(CC1)C(N)=O"                                                    
A1I3U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)C(=O)N"                                                    
A1I3U SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)C(=O)N"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1I3U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        1-ethanoylpiperidine-4-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 
A1I3U "Create component" 2025-02-18 PDBE 
A1I3U "Initial release"  2025-11-12 RCSB 
# 
