data_A1B1B
# 
_chem_comp.id                                    A1B1B 
_chem_comp.name                                  "(3S)-1-[(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 Cl N2 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                        310.776 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1B 
_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        7I38 
_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 
A1B1B N1  N1  N  0 1 N N N N N N 10.815 14.736 17.806 4.639  0.562  -2.305 N1  A1B1B 1  
A1B1B C4  C1  C  0 1 Y N N N N N 6.255  11.304 25.700 -4.272 -0.812 -0.842 C4  A1B1B 2  
A1B1B C5  C2  C  0 1 Y N N N N N 7.050  12.296 25.177 -3.078 -1.066 -0.190 C5  A1B1B 3  
A1B1B C6  C3  C  0 1 Y N N N N N 8.131  12.012 24.335 -2.318 -0.019 0.296  C6  A1B1B 4  
A1B1B C7  C4  C  0 1 N N N N N N 9.161  13.052 23.961 -1.017 -0.297 1.005  C7  A1B1B 5  
A1B1B C8  C5  C  0 1 N N N N N N 8.907  13.521 22.548 0.108  -0.316 0.003  C8  A1B1B 6  
A1B1B C10 C6  C  0 1 N N N N N N 12.017 15.603 22.066 2.760  0.195  2.276  C10 A1B1B 7  
A1B1B C13 C7  C  0 1 N N N N N N 10.409 15.776 18.554 4.762  0.298  -0.989 C13 A1B1B 8  
A1B1B O2  O1  O  0 1 N N N N N N 9.936  16.787 18.055 5.839  -0.026 -0.533 O2  A1B1B 9  
A1B1B C12 C8  C  0 1 N N R N N N 10.528 15.655 20.063 3.562  0.405  -0.083 C12 A1B1B 10 
A1B1B C11 C9  C  0 1 N N N N N N 11.973 15.743 20.548 3.971  0.054  1.349  C11 A1B1B 11 
A1B1B C9  C10 C  0 1 N N N N N N 11.293 14.344 22.526 1.667  -0.782 1.832  C9  A1B1B 12 
A1B1B C14 C11 C  0 1 N N N N N N 9.779  14.423 20.528 2.478  -0.569 -0.554 C14 A1B1B 13 
A1B1B N   N2  N  0 1 N N N N N N 9.929  14.196 21.969 1.371  -0.547 0.412  N   A1B1B 14 
A1B1B O1  O2  O  0 1 N N N N N N 7.883  13.199 21.935 -0.124 -0.123 -1.172 O1  A1B1B 15 
A1B1B C1  C12 C  0 1 Y N N N N N 8.326  10.676 23.950 -2.753 1.288  0.130  C1  A1B1B 16 
A1B1B O   O3  O  0 1 N N N N N N 9.358  10.470 23.061 -2.010 2.319  0.611  O   A1B1B 17 
A1B1B C   C13 C  0 1 N N N N N N 9.689  9.113  22.700 -2.523 3.637  0.409  C   A1B1B 18 
A1B1B CL  CL1 CL 0 0 N N N N N N 6.617  13.935 25.562 -2.535 -2.702 0.017  CL  A1B1B 19 
A1B1B C3  C14 C  0 1 Y N N N N N 6.501  9.993  25.351 -4.704 0.490  -1.013 C3  A1B1B 20 
A1B1B C2  C15 C  0 1 Y N N N N N 7.532  9.670  24.468 -3.950 1.540  -0.524 C2  A1B1B 21 
A1B1B H16 H1  H  0 1 N N N N N N 10.734 14.775 16.810 5.411  0.493  -2.887 H16 A1B1B 22 
A1B1B H15 H2  H  0 1 N N N N N N 11.198 13.923 18.245 3.777  0.817  -2.669 H15 A1B1B 23 
A1B1B H6  H3  H  0 1 N N N N N N 5.448  11.548 26.375 -4.865 -1.631 -1.222 H6  A1B1B 24 
A1B1B H7  H4  H  0 1 N N N N N N 9.088  13.906 24.650 -0.833 0.484  1.744  H7  A1B1B 25 
A1B1B H8  H5  H  0 1 N N N N N N 10.167 12.613 24.027 -1.075 -1.264 1.505  H8  A1B1B 26 
A1B1B H12 H6  H  0 1 N N N N N N 11.534 16.481 22.521 3.057  -0.033 3.299  H12 A1B1B 27 
A1B1B H11 H7  H  0 1 N N N N N N 13.067 15.552 22.391 2.380  1.215  2.225  H11 A1B1B 28 
A1B1B H   H8  H  0 1 N N N N N N 10.002 16.522 20.490 3.175  1.423  -0.112 H   A1B1B 29 
A1B1B H13 H9  H  0 1 N N N N N N 12.397 16.716 20.258 4.760  0.731  1.678  H13 A1B1B 30 
A1B1B H14 H10 H  0 1 N N N N N N 12.562 14.935 20.089 4.336  -0.972 1.382  H14 A1B1B 31 
A1B1B H9  H11 H  0 1 N N N N N N 11.218 14.370 23.623 2.014  -1.806 1.967  H9  A1B1B 32 
A1B1B H10 H12 H  0 1 N N N N N N 11.888 13.471 22.220 0.768  -0.619 2.426  H10 A1B1B 33 
A1B1B H17 H13 H  0 1 N N N N N N 8.711  14.550 20.298 2.114  -0.264 -1.535 H17 A1B1B 34 
A1B1B H18 H14 H  0 1 N N N N N N 10.168 13.547 19.989 2.892  -1.575 -0.615 H18 A1B1B 35 
A1B1B H2  H15 H  0 1 N N N N N N 10.527 9.117  21.988 -2.628 3.826  -0.659 H2  A1B1B 36 
A1B1B H1  H16 H  0 1 N N N N N N 9.977  8.554  23.602 -3.496 3.727  0.892  H1  A1B1B 37 
A1B1B H3  H17 H  0 1 N N N N N N 8.815  8.634  22.235 -1.835 4.365  0.840  H3  A1B1B 38 
A1B1B H5  H18 H  0 1 N N N N N N 5.888  9.207  25.766 -5.636 0.687  -1.522 H5  A1B1B 39 
A1B1B H4  H19 H  0 1 N N N N N N 7.708  8.641  24.191 -4.291 2.556  -0.654 H4  A1B1B 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 
A1B1B C   O   SING N N 1  
A1B1B O   C1  SING N N 2  
A1B1B C1  C2  DOUB Y N 3  
A1B1B C2  C3  SING Y N 4  
A1B1B C3  C4  DOUB Y N 5  
A1B1B C4  C5  SING Y N 6  
A1B1B CL  C5  SING N N 7  
A1B1B C5  C6  DOUB Y N 8  
A1B1B C1  C6  SING Y N 9  
A1B1B C6  C7  SING N N 10 
A1B1B C7  C8  SING N N 11 
A1B1B O1  C8  DOUB N N 12 
A1B1B C8  N   SING N N 13 
A1B1B N   C9  SING N N 14 
A1B1B C9  C10 SING N N 15 
A1B1B C10 C11 SING N N 16 
A1B1B C11 C12 SING N N 17 
A1B1B C12 C13 SING N N 18 
A1B1B N1  C13 SING N N 19 
A1B1B C13 O2  DOUB N N 20 
A1B1B C14 C12 SING N N 21 
A1B1B N   C14 SING N N 22 
A1B1B N1  H16 SING N N 23 
A1B1B N1  H15 SING N N 24 
A1B1B C4  H6  SING N N 25 
A1B1B C7  H7  SING N N 26 
A1B1B C7  H8  SING N N 27 
A1B1B C10 H12 SING N N 28 
A1B1B C10 H11 SING N N 29 
A1B1B C12 H   SING N N 30 
A1B1B C11 H13 SING N N 31 
A1B1B C11 H14 SING N N 32 
A1B1B C9  H9  SING N N 33 
A1B1B C9  H10 SING N N 34 
A1B1B C14 H17 SING N N 35 
A1B1B C14 H18 SING N N 36 
A1B1B C   H2  SING N N 37 
A1B1B C   H1  SING N N 38 
A1B1B C   H3  SING N N 39 
A1B1B C3  H5  SING N N 40 
A1B1B C2  H4  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 
A1B1B SMILES           ACDLabs              14.52   "O=C(Cc1c(OC)cccc1Cl)N1CCCC(C1)C(N)=O"                                                                                              
A1B1B InChI            InChI                1.06    "InChI=1S/C15H19ClN2O3/c1-21-13-6-2-5-12(16)11(13)8-14(19)18-7-3-4-10(9-18)15(17)20/h2,5-6,10H,3-4,7-9H2,1H3,(H2,17,20)/t10-/m0/s1" 
A1B1B InChIKey         InChI                1.06    NHPQEFHMDYOTOA-JTQLQIEISA-N                                                                                                         
A1B1B SMILES_CANONICAL CACTVS               3.385   "COc1cccc(Cl)c1CC(=O)N2CCC[C@H](C2)C(N)=O"                                                                                          
A1B1B SMILES           CACTVS               3.385   "COc1cccc(Cl)c1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                           
A1B1B SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1CC(=O)N2CCC[C@H](C2)C(=O)N)Cl"                                                                                          
A1B1B SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1CC(=O)N2CCCC(C2)C(=O)N)Cl"                                                                                              
# 
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 
A1B1B "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxamide"            
A1B1B "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-1-[2-(2-chloranyl-6-methoxy-phenyl)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 
A1B1B "Create component" 2025-03-19 RCSB 
A1B1B "Initial release"  2025-04-02 RCSB 
# 
