data_A1BP8
# 
_chem_comp.id                                    A1BP8 
_chem_comp.name                                  "(3S)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        262.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BP8 
_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        7HVR 
_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 
A1BP8 N1  N1  N 0 1 N N N N N N 11.518 13.947 17.988 4.687  -0.660 1.321  N1  A1BP8 1  
A1BP8 C4  C1  C 0 1 Y N N N N N 10.235 9.957  23.143 -2.595 -2.768 0.220  C4  A1BP8 2  
A1BP8 C5  C2  C 0 1 Y N N N N N 10.365 11.326 22.998 -1.715 -2.137 -0.639 C5  A1BP8 3  
A1BP8 C6  C3  C 0 1 Y N N N N N 9.530  12.199 23.696 -1.688 -0.758 -0.711 C6  A1BP8 4  
A1BP8 C7  C4  C 0 1 N N N N N N 9.601  13.701 23.522 -0.728 -0.070 -1.648 C7  A1BP8 5  
A1BP8 C8  C5  C 0 1 N N N N N N 10.362 14.349 21.281 1.574  -0.506 -0.762 C8  A1BP8 6  
A1BP8 C10 C6  C 0 1 N N N N N N 11.232 14.802 18.955 3.745  -0.872 0.382  C10 A1BP8 7  
A1BP8 C13 C7  C 0 1 N N N N N N 11.929 14.380 23.272 0.394  1.625  -0.375 C13 A1BP8 8  
A1BP8 O2  O1  O 0 1 N N N N N N 12.115 14.251 24.480 -0.589 2.303  -0.586 O2  A1BP8 9  
A1BP8 C12 C8  C 0 1 N N N N N N 13.061 14.803 22.370 1.497  2.213  0.458  C12 A1BP8 10 
A1BP8 C11 C9  C 0 1 N N N N N N 12.630 15.315 20.994 2.787  1.416  0.250  C11 A1BP8 11 
A1BP8 C9  C10 C 0 1 N N S N N N 11.595 14.366 20.366 2.466  -0.075 0.403  C9  A1BP8 12 
A1BP8 O1  O2  O 0 1 N N N N N N 10.674 15.884 18.746 3.926  -1.705 -0.481 O1  A1BP8 13 
A1BP8 N   N2  N 0 1 N N N N N N 10.723 14.148 22.690 0.438  0.398  -0.895 N   A1BP8 14 
A1BP8 C1  C11 C 0 1 Y N N N N N 8.574  11.652 24.553 -2.545 -0.005 0.079  C1  A1BP8 15 
A1BP8 O   O3  O 0 1 N N N N N N 7.809  12.572 25.217 -2.516 1.352  0.014  O   A1BP8 16 
A1BP8 C   C12 C 0 1 N N N N N N 6.905  12.102 26.231 -3.422 2.061  0.861  C   A1BP8 17 
A1BP8 C3  C13 C 0 1 Y N N N N N 9.296  9.440  23.996 -3.455 -2.021 1.004  C3  A1BP8 18 
A1BP8 C2  C14 C 0 1 Y N N N N N 8.458  10.280 24.710 -3.427 -0.641 0.940  C2  A1BP8 19 
A1BP8 H13 H1  H 0 1 N N N N N N 11.282 14.166 17.041 4.543  0.006  2.012  H13 A1BP8 20 
A1BP8 H12 H2  H 0 1 N N N N N N 11.971 13.082 18.203 5.509  -1.176 1.310  H12 A1BP8 21 
A1BP8 H6  H3  H 0 1 N N N N N N 10.876 9.293  22.582 -2.615 -3.846 0.275  H6  A1BP8 22 
A1BP8 H7  H4  H 0 1 N N N N N N 11.121 11.724 22.337 -1.048 -2.723 -1.254 H7  A1BP8 23 
A1BP8 H9  H5  H 0 1 N N N N N N 8.665  14.041 23.054 -0.405 -0.772 -2.417 H9  A1BP8 24 
A1BP8 H8  H6  H 0 1 N N N N N N 9.702  14.161 24.516 -1.224 0.780  -2.117 H8  A1BP8 25 
A1BP8 H11 H7  H 0 1 N N N N N N 9.697  13.532 20.965 2.154  -0.494 -1.684 H11 A1BP8 26 
A1BP8 H10 H8  H 0 1 N N N N N N 9.835  15.309 21.183 1.207  -1.516 -0.580 H10 A1BP8 27 
A1BP8 H17 H9  H 0 1 N N N N N N 13.721 13.936 22.221 1.660  3.250  0.164  H17 A1BP8 28 
A1BP8 H16 H10 H 0 1 N N N N N N 13.618 15.606 22.874 1.215  2.175  1.510  H16 A1BP8 29 
A1BP8 H15 H11 H 0 1 N N N N N N 13.511 15.375 20.338 3.179  1.607  -0.749 H15 A1BP8 30 
A1BP8 H14 H12 H 0 1 N N N N N N 12.185 16.315 21.103 3.525  1.712  0.996  H14 A1BP8 31 
A1BP8 H   H13 H 0 1 N N N N N N 12.022 13.353 20.328 1.945  -0.245 1.345  H   A1BP8 32 
A1BP8 H3  H14 H 0 1 N N N N N N 6.367  12.956 26.668 -3.296 3.133  0.711  H3  A1BP8 33 
A1BP8 H2  H15 H 0 1 N N N N N N 6.183  11.404 25.783 -4.446 1.778  0.616  H2  A1BP8 34 
A1BP8 H1  H16 H 0 1 N N N N N N 7.474  11.586 27.018 -3.216 1.813  1.902  H1  A1BP8 35 
A1BP8 H5  H17 H 0 1 N N N N N N 9.209  8.370  24.112 -4.142 -2.516 1.675  H5  A1BP8 36 
A1BP8 H4  H18 H 0 1 N N N N N N 7.720  9.869  25.383 -4.095 -0.058 1.557  H4  A1BP8 37 
# 
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 
A1BP8 C   O   SING N N 1  
A1BP8 O   C1  SING N N 2  
A1BP8 C1  C2  DOUB Y N 3  
A1BP8 C2  C3  SING Y N 4  
A1BP8 C3  C4  DOUB Y N 5  
A1BP8 C4  C5  SING Y N 6  
A1BP8 C5  C6  DOUB Y N 7  
A1BP8 C1  C6  SING Y N 8  
A1BP8 C6  C7  SING N N 9  
A1BP8 C7  N   SING N N 10 
A1BP8 N   C8  SING N N 11 
A1BP8 C8  C9  SING N N 12 
A1BP8 C10 C9  SING N N 13 
A1BP8 N1  C10 SING N N 14 
A1BP8 O1  C10 DOUB N N 15 
A1BP8 C9  C11 SING N N 16 
A1BP8 C11 C12 SING N N 17 
A1BP8 C12 C13 SING N N 18 
A1BP8 N   C13 SING N N 19 
A1BP8 C13 O2  DOUB N N 20 
A1BP8 N1  H13 SING N N 21 
A1BP8 N1  H12 SING N N 22 
A1BP8 C4  H6  SING N N 23 
A1BP8 C5  H7  SING N N 24 
A1BP8 C7  H9  SING N N 25 
A1BP8 C7  H8  SING N N 26 
A1BP8 C8  H11 SING N N 27 
A1BP8 C8  H10 SING N N 28 
A1BP8 C12 H17 SING N N 29 
A1BP8 C12 H16 SING N N 30 
A1BP8 C11 H15 SING N N 31 
A1BP8 C11 H14 SING N N 32 
A1BP8 C9  H   SING N N 33 
A1BP8 C   H3  SING N N 34 
A1BP8 C   H2  SING N N 35 
A1BP8 C   H1  SING N N 36 
A1BP8 C3  H5  SING N N 37 
A1BP8 C2  H4  SING N N 38 
# 
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 
A1BP8 SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2ccccc2OC)C1"                                                                                     
A1BP8 InChI            InChI                1.06    "InChI=1S/C14H18N2O3/c1-19-12-5-3-2-4-10(12)8-16-9-11(14(15)18)6-7-13(16)17/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1" 
A1BP8 InChIKey         InChI                1.06    PBLXCFVVIRAUAX-NSHDSACASA-N                                                                                           
A1BP8 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CN2C[C@H](CCC2=O)C(N)=O"                                                                                   
A1BP8 SMILES           CACTVS               3.385   "COc1ccccc1CN2C[CH](CCC2=O)C(N)=O"                                                                                    
A1BP8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CN2C[C@H](CCC2=O)C(=O)N"                                                                                   
A1BP8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CN2CC(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 
A1BP8 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide"               
A1BP8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2-methoxyphenyl)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 
A1BP8 "Create component" 2025-01-13 RCSB 
A1BP8 "Initial release"  2025-02-26 RCSB 
# 
