data_A1B4I
# 
_chem_comp.id                                    A1B4I 
_chem_comp.name                                  "(3S)-1-[(3-chlorophenyl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        266.723 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4I 
_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        7I65 
_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 
A1B4I N1  N1  N  0 1 N N N N N N 11.487 14.592 22.434 0.840  0.456  0.905  N1  A1B4I 1  
A1B4I C4  C1  C  0 1 N N N N N N 12.747 14.752 22.919 0.815  1.699  0.424  C4  A1B4I 2  
A1B4I C5  C2  C  0 1 N N N N N N 10.412 14.241 23.360 -0.255 0.037  1.783  C5  A1B4I 3  
A1B4I C6  C3  C  0 1 Y N N N N N 10.158 12.762 23.557 -1.363 -0.559 0.955  C6  A1B4I 4  
A1B4I C7  C4  C  0 1 Y N N N N N 9.203  12.361 24.478 -1.371 -1.914 0.682  C7  A1B4I 5  
A1B4I C8  C5  C  0 1 Y N N N N N 8.949  11.021 24.702 -2.388 -2.461 -0.077 C8  A1B4I 6  
A1B4I C10 C6  C  0 1 Y N N N N N 10.612 10.443 23.116 -3.391 -0.297 -0.293 C10 A1B4I 7  
A1B4I CL  CL1 CL 0 0 N N N N N N 11.584 9.223  22.332 -4.659 0.718  -0.906 CL  A1B4I 8  
A1B4I C9  C7  C  0 1 Y N N N N N 9.660  10.050 24.022 -3.398 -1.654 -0.565 C9  A1B4I 9  
A1B4I C11 C8  C  0 1 Y N N N N N 10.863 11.783 22.858 -2.376 0.249  0.471  C11 A1B4I 10 
A1B4I O1  O1  O  0 1 N N N N N N 13.014 14.677 24.114 -0.132 2.404  0.705  O1  A1B4I 11 
A1B4I C3  C9  C  0 1 N N N N N N 13.820 15.106 21.928 1.895  2.274  -0.447 C3  A1B4I 12 
A1B4I C2  C10 C  0 1 N N N N N N 13.291 15.725 20.631 2.745  1.145  -1.036 C2  A1B4I 13 
A1B4I C12 C11 C  0 1 N N N N N N 11.016 14.838 21.062 1.886  -0.514 0.606  C12 A1B4I 14 
A1B4I C1  C12 C  0 1 N N S N N N 12.166 14.861 20.048 3.145  0.196  0.101  C1  A1B4I 15 
A1B4I C   C13 C  0 1 N N N N N N 11.773 15.327 18.654 4.127  -0.824 -0.415 C   A1B4I 16 
A1B4I O   O2  O  0 1 N N N N N N 11.217 16.418 18.475 3.857  -2.005 -0.365 O   A1B4I 17 
A1B4I N   N2  N  0 1 N N N N N N 12.047 14.486 17.657 5.306  -0.423 -0.931 N   A1B4I 18 
A1B4I H7  H1  H  0 1 N N N N N N 10.659 14.673 24.341 0.111  -0.708 2.490  H7  A1B4I 19 
A1B4I H8  H2  H  0 1 N N N N N N 9.483  14.694 22.984 -0.633 0.901  2.329  H8  A1B4I 20 
A1B4I H9  H3  H  0 1 N N N N N N 8.649  13.107 25.029 -0.582 -2.546 1.063  H9  A1B4I 21 
A1B4I H10 H4  H  0 1 N N N N N N 8.190  10.731 25.413 -2.394 -3.520 -0.290 H10 A1B4I 22 
A1B4I H11 H5  H  0 1 N N N N N N 9.470  9.002  24.201 -4.192 -2.082 -1.159 H11 A1B4I 23 
A1B4I H12 H6  H  0 1 N N N N N N 11.600 12.066 22.121 -2.372 1.307  0.687  H12 A1B4I 24 
A1B4I H6  H7  H  0 1 N N N N N N 14.372 14.189 21.674 1.442  2.846  -1.256 H6  A1B4I 25 
A1B4I H5  H8  H  0 1 N N N N N N 14.504 15.826 22.401 2.530  2.930  0.149  H5  A1B4I 26 
A1B4I H4  H9  H  0 1 N N N N N N 14.111 15.794 19.901 2.166  0.601  -1.782 H4  A1B4I 27 
A1B4I H3  H10 H  0 1 N N N N N N 12.903 16.732 20.842 3.640  1.562  -1.497 H3  A1B4I 28 
A1B4I H14 H11 H  0 1 N N N N N N 10.312 14.040 20.781 2.129  -1.072 1.511  H14 A1B4I 29 
A1B4I H13 H12 H  0 1 N N N N N N 10.500 15.809 21.034 1.530  -1.205 -0.158 H13 A1B4I 30 
A1B4I H   H13 H  0 1 N N N N N N 12.550 13.834 19.960 3.597  0.766  0.911  H   A1B4I 31 
A1B4I H1  H14 H  0 1 N N N N N N 11.802 14.727 16.718 5.522  0.521  -0.971 H1  A1B4I 32 
A1B4I H2  H15 H  0 1 N N N N N N 12.498 13.614 17.848 5.938  -1.080 -1.263 H2  A1B4I 33 
# 
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 
A1B4I N   C   SING N N 1  
A1B4I O   C   DOUB N N 2  
A1B4I C   C1  SING N N 3  
A1B4I C1  C2  SING N N 4  
A1B4I C2  C3  SING N N 5  
A1B4I C3  C4  SING N N 6  
A1B4I O1  C4  DOUB N N 7  
A1B4I C4  N1  SING N N 8  
A1B4I N1  C5  SING N N 9  
A1B4I C5  C6  SING N N 10 
A1B4I C6  C7  DOUB Y N 11 
A1B4I C7  C8  SING Y N 12 
A1B4I C8  C9  DOUB Y N 13 
A1B4I C9  C10 SING Y N 14 
A1B4I C10 CL  SING N N 15 
A1B4I C11 C10 DOUB Y N 16 
A1B4I C6  C11 SING Y N 17 
A1B4I C12 N1  SING N N 18 
A1B4I C1  C12 SING N N 19 
A1B4I C5  H7  SING N N 20 
A1B4I C5  H8  SING N N 21 
A1B4I C7  H9  SING N N 22 
A1B4I C8  H10 SING N N 23 
A1B4I C9  H11 SING N N 24 
A1B4I C11 H12 SING N N 25 
A1B4I C3  H6  SING N N 26 
A1B4I C3  H5  SING N N 27 
A1B4I C2  H4  SING N N 28 
A1B4I C2  H3  SING N N 29 
A1B4I C12 H14 SING N N 30 
A1B4I C12 H13 SING N N 31 
A1B4I C1  H   SING N N 32 
A1B4I N   H1  SING N N 33 
A1B4I N   H2  SING N N 34 
# 
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 
A1B4I SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2cc(Cl)ccc2)C1"                                                                                    
A1B4I InChI            InChI                1.06    "InChI=1S/C13H15ClN2O2/c14-11-3-1-2-9(6-11)7-16-8-10(13(15)18)4-5-12(16)17/h1-3,6,10H,4-5,7-8H2,(H2,15,18)/t10-/m0/s1" 
A1B4I InChIKey         InChI                1.06    XCIJOFUOZLCWIY-JTQLQIEISA-N                                                                                            
A1B4I SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc(Cl)c2"                                                                                
A1B4I SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2cccc(Cl)c2"                                                                                 
A1B4I SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)Cl)CN2C[C@H](CCC2=O)C(=O)N"                                                                                
A1B4I SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)Cl)CN2CC(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 
A1B4I "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-chlorophenyl)methyl]-6-oxopiperidine-3-carboxamide"               
A1B4I "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(3-chlorophenyl)methyl]-6-oxidanylidene-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 
A1B4I "Create component" 2025-03-24 RCSB 
A1B4I "Initial release"  2025-04-02 RCSB 
# 
