data_A1BPM
# 
_chem_comp.id                                    A1BPM 
_chem_comp.name                                  "(3S,6R)-1-[(2-methoxyphenyl)acetyl]-6-methylpiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 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                        290.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPM 
_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        7HVJ 
_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 
A1BPM N1  N1  N 0 1 N N N N N N 20.744 3.654  18.883 -3.745 2.789  -0.239 N1  A1BPM 1  
A1BPM C4  C1  C 0 1 Y N N N N N 15.892 -3.336 15.939 3.958  1.102  2.013  C4  A1BPM 2  
A1BPM C5  C2  C 0 1 Y N N N N N 16.611 -2.240 16.373 2.629  1.149  1.634  C5  A1BPM 3  
A1BPM C6  C3  C 0 1 Y N N N N N 17.875 -2.383 16.934 2.259  0.770  0.358  C6  A1BPM 4  
A1BPM C7  C4  C 0 1 N N N N N N 18.632 -1.177 17.449 0.811  0.822  -0.054 C7  A1BPM 5  
A1BPM C8  C5  C 0 1 N N N N N N 20.023 -1.046 16.841 0.184  -0.535 0.143  C8  A1BPM 6  
A1BPM C10 C6  C 0 1 N N S N N N 21.077 1.297  18.688 -3.205 0.439  0.312  C10 A1BPM 7  
A1BPM C13 C7  C 0 1 N N N N N N 23.249 0.703  17.860 -2.959 -2.000 0.806  C13 A1BPM 8  
A1BPM C15 C8  C 0 1 N N N N N N 22.645 -0.448 15.728 -0.702 -3.043 0.527  C15 A1BPM 9  
A1BPM O2  O1  O 0 1 N N N N N N 18.989 2.281  19.171 -5.268 1.205  -0.541 O2  A1BPM 10 
A1BPM C11 C9  C 0 1 N N N N N N 20.196 2.462  19.063 -4.147 1.504  -0.187 C11 A1BPM 11 
A1BPM C9  C10 C 0 1 N N N N N N 20.724 -0.136 18.935 -1.961 0.399  -0.580 C9  A1BPM 12 
A1BPM C12 C11 C 0 1 N N N N N N 22.531 1.367  19.033 -3.904 -0.922 0.269  C12 A1BPM 13 
A1BPM C14 C12 C 0 1 N N S N N N 22.490 -0.515 17.230 -1.712 -2.068 -0.082 C14 A1BPM 14 
A1BPM N   N2  N 0 1 N N N N N N 21.067 -0.653 17.629 -1.115 -0.728 -0.162 N   A1BPM 15 
A1BPM O1  O2  O 0 1 N N N N N N 20.197 -1.371 15.685 0.848  -1.453 0.575  O1  A1BPM 16 
A1BPM C1  C13 C 0 1 Y N N N N N 18.399 -3.676 17.065 3.223  0.342  -0.544 C1  A1BPM 17 
A1BPM O   O3  O 0 1 N N N N N N 19.651 -3.731 17.610 2.861  -0.037 -1.798 O   A1BPM 18 
A1BPM C   C14 C 0 1 N N N N N N 20.184 -5.017 17.954 3.905  -0.472 -2.671 C   A1BPM 19 
A1BPM C3  C15 C 0 1 Y N N N N N 16.418 -4.610 16.088 4.921  0.682  1.114  C3  A1BPM 20 
A1BPM C2  C16 C 0 1 Y N N N N N 17.678 -4.780 16.639 4.556  0.296  -0.162 C2  A1BPM 21 
A1BPM H14 H1  H 0 1 N N N N N N 20.165 4.467  18.829 -2.848 3.028  0.044  H14 A1BPM 22 
A1BPM H13 H2  H 0 1 N N N N N N 21.737 3.741  18.801 -4.350 3.474  -0.564 H13 A1BPM 23 
A1BPM H7  H3  H 0 1 N N N N N N 14.922 -3.201 15.484 4.245  1.398  3.011  H7  A1BPM 24 
A1BPM H8  H4  H 0 1 N N N N N N 16.183 -1.253 16.275 1.880  1.482  2.336  H8  A1BPM 25 
A1BPM H10 H5  H 0 1 N N N N N N 18.056 -0.272 17.207 0.285  1.556  0.556  H10 A1BPM 26 
A1BPM H9  H6  H 0 1 N N N N N N 18.733 -1.266 18.541 0.742  1.105  -1.104 H9  A1BPM 27 
A1BPM H   H7  H 0 1 N N N N N N 21.089 1.354  17.590 -2.911 0.664  1.337  H   A1BPM 28 
A1BPM H18 H8  H 0 1 N N N N N N 23.394 1.460  17.075 -2.667 -1.752 1.826  H18 A1BPM 29 
A1BPM H17 H9  H 0 1 N N N N N N 24.229 0.350  18.214 -3.466 -2.965 0.797  H17 A1BPM 30 
A1BPM H21 H10 H 0 1 N N N N N N 22.118 -1.296 15.266 -1.171 -4.018 0.656  H21 A1BPM 31 
A1BPM H19 H11 H 0 1 N N N N N N 22.217 0.495  15.357 0.157  -3.138 -0.138 H19 A1BPM 32 
A1BPM H20 H12 H 0 1 N N N N N N 23.713 -0.494 15.467 -0.372 -2.667 1.495  H20 A1BPM 33 
A1BPM H12 H13 H 0 1 N N N N N N 19.657 -0.268 19.169 -2.260 0.264  -1.620 H12 A1BPM 34 
A1BPM H11 H14 H 0 1 N N N N N N 21.333 -0.584 19.734 -1.407 1.332  -0.478 H11 A1BPM 35 
A1BPM H16 H15 H 0 1 N N N N N N 22.853 2.413  19.141 -4.803 -0.888 0.884  H16 A1BPM 36 
A1BPM H15 H16 H 0 1 N N N N N N 22.733 0.823  19.968 -4.176 -1.158 -0.760 H15 A1BPM 37 
A1BPM H1  H17 H 0 1 N N N N N N 23.016 -1.419 17.569 -1.991 -2.406 -1.080 H1  A1BPM 38 
A1BPM H4  H18 H 0 1 N N N N N N 21.192 -4.895 18.378 3.481  -0.745 -3.637 H4  A1BPM 39 
A1BPM H2  H19 H 0 1 N N N N N N 19.530 -5.498 18.696 4.626  0.335  -2.805 H2  A1BPM 40 
A1BPM H3  H20 H 0 1 N N N N N N 20.239 -5.644 17.052 4.405  -1.337 -2.236 H3  A1BPM 41 
A1BPM H6  H21 H 0 1 N N N N N N 15.845 -5.470 15.774 5.958  0.646  1.412  H6  A1BPM 42 
A1BPM H5  H22 H 0 1 N N N N N N 18.097 -5.771 16.736 5.307  -0.037 -0.862 H5  A1BPM 43 
# 
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 
A1BPM C   O   SING N N 1  
A1BPM O   C1  SING N N 2  
A1BPM C1  C2  DOUB Y N 3  
A1BPM C2  C3  SING Y N 4  
A1BPM C3  C4  DOUB Y N 5  
A1BPM C4  C5  SING Y N 6  
A1BPM C5  C6  DOUB Y N 7  
A1BPM C1  C6  SING Y N 8  
A1BPM C6  C7  SING N N 9  
A1BPM C7  C8  SING N N 10 
A1BPM O1  C8  DOUB N N 11 
A1BPM C8  N   SING N N 12 
A1BPM N   C9  SING N N 13 
A1BPM C9  C10 SING N N 14 
A1BPM C10 C11 SING N N 15 
A1BPM N1  C11 SING N N 16 
A1BPM C11 O2  DOUB N N 17 
A1BPM C12 C10 SING N N 18 
A1BPM C13 C12 SING N N 19 
A1BPM C14 C13 SING N N 20 
A1BPM N   C14 SING N N 21 
A1BPM C15 C14 SING N N 22 
A1BPM N1  H14 SING N N 23 
A1BPM N1  H13 SING N N 24 
A1BPM C4  H7  SING N N 25 
A1BPM C5  H8  SING N N 26 
A1BPM C7  H10 SING N N 27 
A1BPM C7  H9  SING N N 28 
A1BPM C10 H   SING N N 29 
A1BPM C13 H18 SING N N 30 
A1BPM C13 H17 SING N N 31 
A1BPM C15 H21 SING N N 32 
A1BPM C15 H19 SING N N 33 
A1BPM C15 H20 SING N N 34 
A1BPM C9  H12 SING N N 35 
A1BPM C9  H11 SING N N 36 
A1BPM C12 H16 SING N N 37 
A1BPM C12 H15 SING N N 38 
A1BPM C14 H1  SING N N 39 
A1BPM C   H4  SING N N 40 
A1BPM C   H2  SING N N 41 
A1BPM C   H3  SING N N 42 
A1BPM C3  H6  SING N N 43 
A1BPM C2  H5  SING N N 44 
# 
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 
A1BPM SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC)N1CC(CCC1C)C(N)=O"                                                                                                   
A1BPM InChI            InChI                1.06    "InChI=1S/C16H22N2O3/c1-11-7-8-13(16(17)20)10-18(11)15(19)9-12-5-3-4-6-14(12)21-2/h3-6,11,13H,7-10H2,1-2H3,(H2,17,20)/t11-,13+/m1/s1" 
A1BPM InChIKey         InChI                1.06    XJRJYHVAUXLXKS-YPMHNXCESA-N                                                                                                           
A1BPM SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2C[C@H](CC[C@@H]2C)C(N)=O"                                                                                          
A1BPM SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2C[CH](CC[CH]2C)C(N)=O"                                                                                             
A1BPM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CC[C@@H](CN1C(=O)Cc2ccccc2OC)C(=O)N"                                                                                          
A1BPM SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCC(CN1C(=O)Cc2ccccc2OC)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 
A1BPM "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,6R)-1-[(2-methoxyphenyl)acetyl]-6-methylpiperidine-3-carboxamide"            
A1BPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},6~{S})-1-[2-(2-methoxyphenyl)ethanoyl]-6-methyl-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 
A1BPM "Create component" 2025-01-13 RCSB 
A1BPM "Initial release"  2025-02-26 RCSB 
# 
