data_A1B1E
# 
_chem_comp.id                                    A1B1E 
_chem_comp.name                                  "(3S)-1-[(2S)-2-methoxy-2-(pyridin-3-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 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                     2025-03-19 
_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                        277.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1E 
_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        7I3B 
_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 
A1B1E N1  N1  N 0 1 N N N N N N 10.720 15.481 17.532 5.588  0.038  0.159  N1  A1B1E 1  
A1B1E C4  C1  C 0 1 N N N N N N 11.266 15.849 22.153 1.654  0.878  1.987  C4  A1B1E 2  
A1B1E C5  C2  C 0 1 N N N N N N 11.242 16.448 20.740 2.969  1.047  1.222  C5  A1B1E 3  
A1B1E C6  C3  C 0 1 N N S N N N 10.155 15.762 19.877 3.118  -0.085 0.203  C6  A1B1E 4  
A1B1E C7  C4  C 0 1 N N N N N N 10.152 16.271 18.446 4.428  0.064  -0.526 C7  A1B1E 5  
A1B1E C8  C5  C 0 1 N N N N N N 8.806  15.926 20.584 1.963  -0.017 -0.801 C8  A1B1E 6  
A1B1E C10 C6  C 0 1 Y N N N N N 6.765  15.323 24.765 -2.633 1.211  0.844  C10 A1B1E 7  
A1B1E C13 C7  C 0 1 Y N N N N N 6.432  13.045 25.299 -3.168 -0.018 -1.132 C13 A1B1E 8  
A1B1E O2  O1  O 0 1 N N N N N N 9.664  17.371 18.168 4.439  0.207  -1.731 O2  A1B1E 9  
A1B1E C3  C8  C 0 1 N N N N N N 9.891  15.956 22.803 0.483  0.957  1.003  C3  A1B1E 10 
A1B1E N   N2  N 0 1 N N N N N N 8.867  15.356 21.935 0.693  -0.033 -0.063 N   A1B1E 11 
A1B1E C2  C9  C 0 1 N N N N N N 8.040  14.362 22.309 -0.262 -0.938 -0.357 C2  A1B1E 12 
A1B1E O1  O2  O 0 1 N N N N N N 7.087  14.066 21.624 -0.111 -1.696 -1.293 O1  A1B1E 13 
A1B1E C1  C10 C 0 1 N N R N N N 8.268  13.622 23.645 -1.516 -1.008 0.475  C1  A1B1E 14 
A1B1E O   O3  O 0 1 N N N N N N 8.170  12.205 23.569 -2.143 -2.278 0.285  O   A1B1E 15 
A1B1E C   C11 C 0 1 N N N N N N 9.412  11.553 23.223 -2.876 -2.739 1.422  C   A1B1E 16 
A1B1E C9  C12 C 0 1 Y N N N N N 7.155  14.004 24.598 -2.461 0.087  0.052  C9  A1B1E 17 
A1B1E N2  N3  N 0 1 Y N N N N N 5.387  13.316 26.097 -3.997 0.936  -1.509 N2  A1B1E 18 
A1B1E C12 C13 C 0 1 Y N N N N N 5.030  14.596 26.216 -4.181 2.022  -0.783 C12 A1B1E 19 
A1B1E C11 C14 C 0 1 Y N N N N N 5.690  15.630 25.579 -3.513 2.193  0.414  C11 A1B1E 20 
A1B1E H12 H1  H 0 1 N N N N N N 10.763 15.773 16.576 5.580  -0.076 1.123  H12 A1B1E 21 
A1B1E H11 H2  H 0 1 N N N N N N 11.103 14.598 17.803 6.432  0.130  -0.311 H11 A1B1E 22 
A1B1E H7  H3  H 0 1 N N N N N N 11.999 16.395 22.765 1.645  -0.091 2.486  H7  A1B1E 23 
A1B1E H8  H4  H 0 1 N N N N N N 11.556 14.790 22.092 1.561  1.671  2.729  H8  A1B1E 24 
A1B1E H9  H5  H 0 1 N N N N N N 11.025 17.524 20.807 2.967  2.005  0.703  H9  A1B1E 25 
A1B1E H10 H6  H 0 1 N N N N N N 12.225 16.301 20.268 3.803  1.016  1.923  H10 A1B1E 26 
A1B1E H1  H7  H 0 1 N N N N N N 10.387 14.687 19.850 3.096  -1.045 0.719  H1  A1B1E 27 
A1B1E H13 H8  H 0 1 N N N N N N 8.560  16.996 20.652 2.037  0.902  -1.382 H13 A1B1E 28 
A1B1E H14 H9  H 0 1 N N N N N N 8.028  15.407 20.006 2.010  -0.877 -1.470 H14 A1B1E 29 
A1B1E H15 H10 H 0 1 N N N N N N 7.301  16.112 24.259 -2.097 1.318  1.776  H15 A1B1E 30 
A1B1E H18 H11 H 0 1 N N N N N N 6.731  12.013 25.194 -3.040 -0.890 -1.755 H18 A1B1E 31 
A1B1E H5  H12 H 0 1 N N N N N N 9.650  17.016 22.969 -0.449 0.739  1.525  H5  A1B1E 32 
A1B1E H6  H13 H 0 1 N N N N N N 9.904  15.428 23.768 0.435  1.957  0.571  H6  A1B1E 33 
A1B1E H   H14 H 0 1 N N N N N N 9.237  13.927 24.067 -1.261 -0.882 1.527  H   A1B1E 34 
A1B1E H3  H15 H 0 1 N N N N N N 9.257  10.465 23.184 -3.321 -3.709 1.198  H3  A1B1E 35 
A1B1E H4  H16 H 0 1 N N N N N N 9.752  11.910 22.240 -2.204 -2.836 2.274  H4  A1B1E 36 
A1B1E H2  H17 H 0 1 N N N N N N 10.173 11.788 23.982 -3.664 -2.024 1.660  H2  A1B1E 37 
A1B1E H17 H18 H 0 1 N N N N N N 4.183  14.836 26.841 -4.868 2.782  -1.124 H17 A1B1E 38 
A1B1E H16 H19 H 0 1 N N N N N N 5.374  16.654 25.714 -3.674 3.080  1.009  H16 A1B1E 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 
A1B1E C   O   SING N N 1  
A1B1E O   C1  SING N N 2  
A1B1E C1  C2  SING N N 3  
A1B1E O1  C2  DOUB N N 4  
A1B1E C2  N   SING N N 5  
A1B1E N   C3  SING N N 6  
A1B1E C3  C4  SING N N 7  
A1B1E C4  C5  SING N N 8  
A1B1E C5  C6  SING N N 9  
A1B1E C6  C7  SING N N 10 
A1B1E N1  C7  SING N N 11 
A1B1E C7  O2  DOUB N N 12 
A1B1E C8  C6  SING N N 13 
A1B1E N   C8  SING N N 14 
A1B1E C9  C1  SING N N 15 
A1B1E C9  C10 DOUB Y N 16 
A1B1E C10 C11 SING Y N 17 
A1B1E C11 C12 DOUB Y N 18 
A1B1E C12 N2  SING Y N 19 
A1B1E N2  C13 DOUB Y N 20 
A1B1E C13 C9  SING Y N 21 
A1B1E N1  H12 SING N N 22 
A1B1E N1  H11 SING N N 23 
A1B1E C4  H7  SING N N 24 
A1B1E C4  H8  SING N N 25 
A1B1E C5  H9  SING N N 26 
A1B1E C5  H10 SING N N 27 
A1B1E C6  H1  SING N N 28 
A1B1E C8  H13 SING N N 29 
A1B1E C8  H14 SING N N 30 
A1B1E C10 H15 SING N N 31 
A1B1E C13 H18 SING N N 32 
A1B1E C3  H5  SING N N 33 
A1B1E C3  H6  SING N N 34 
A1B1E C1  H   SING N N 35 
A1B1E C   H3  SING N N 36 
A1B1E C   H4  SING N N 37 
A1B1E C   H2  SING N N 38 
A1B1E C12 H17 SING N N 39 
A1B1E C11 H16 SING N N 40 
# 
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 
A1B1E SMILES           ACDLabs              14.52   "O=C(C(OC)c1cccnc1)N1CCCC(C1)C(N)=O"                                                                                                    
A1B1E InChI            InChI                1.06    "InChI=1S/C14H19N3O3/c1-20-12(10-4-2-6-16-8-10)14(19)17-7-3-5-11(9-17)13(15)18/h2,4,6,8,11-12H,3,5,7,9H2,1H3,(H2,15,18)/t11-,12-/m0/s1" 
A1B1E InChIKey         InChI                1.06    OGJQECZREBVMTE-RYUDHWBXSA-N                                                                                                             
A1B1E SMILES_CANONICAL CACTVS               3.385   "CO[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2cccnc2"                                                                                          
A1B1E SMILES           CACTVS               3.385   "CO[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2cccnc2"                                                                                              
A1B1E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CO[C@H](c1cccnc1)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                           
A1B1E SMILES           "OpenEye OEToolkits" 3.1.0.0 "COC(c1cccnc1)C(=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 
A1B1E "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-2-methoxy-2-(pyridin-3-yl)acetyl]piperidine-3-carboxamide"        
A1B1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-2-methoxy-2-pyridin-3-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 
A1B1E "Create component" 2025-03-19 RCSB 
A1B1E "Initial release"  2025-04-02 RCSB 
# 
