data_A1BPN
# 
_chem_comp.id                                    A1BPN 
_chem_comp.name                                  "(3S)-1-[(2,4-dimethoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N2 O4" 
_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                        306.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPN 
_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        7HVL 
_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 
A1BPN N1  N1  N 0 1 N N N N N N 10.764 14.626 17.561 -4.724 2.094  1.535  N1  A1BPN 1  
A1BPN C4  C1  C 0 1 Y N N N N N 8.174  12.308 24.445 1.921  -0.430 -0.693 C4  A1BPN 2  
A1BPN C5  C2  C 0 1 N N N N N N 9.185  13.287 23.903 0.547  -0.876 -1.125 C5  A1BPN 3  
A1BPN C6  C3  C 0 1 N N N N N N 8.795  13.777 22.526 -0.480 0.107  -0.624 C6  A1BPN 4  
A1BPN C7  C4  C 0 1 N N N N N N 10.600 15.490 22.795 -2.224 -1.255 -1.671 C7  A1BPN 5  
A1BPN C8  C5  C 0 1 N N N N N N 11.933 15.392 22.057 -3.298 -2.004 -0.876 C8  A1BPN 6  
A1BPN C10 C6  C 0 1 N N S N N N 10.638 15.125 19.911 -3.867 0.087  0.370  C10 A1BPN 7  
A1BPN C13 C7  C 0 1 Y N N N N N 8.300  10.945 24.165 2.398  -0.774 0.564  C13 A1BPN 8  
A1BPN C15 C8  C 0 1 Y N N N N N 7.456  10.025 24.759 3.661  -0.365 0.961  C15 A1BPN 9  
A1BPN O2  O1  O 0 1 N N N N N N 10.004 16.660 18.175 -6.112 0.813  0.371  O2  A1BPN 10 
A1BPN C11 C9  C 0 1 N N N N N N 10.474 15.552 18.465 -4.982 1.023  0.758  C11 A1BPN 11 
A1BPN C9  C10 C 0 1 N N N N N N 11.786 15.869 20.611 -4.424 -1.035 -0.509 C9  A1BPN 12 
A1BPN C12 C11 C 0 1 N N N N N N 9.323  15.268 20.678 -2.799 0.860  -0.411 C12 A1BPN 13 
A1BPN N   N2  N 0 1 N N N N N N 9.524  14.807 22.053 -1.786 -0.089 -0.893 N   A1BPN 14 
A1BPN O1  O2  O 0 1 N N N N N N 7.881  13.270 21.889 -0.131 1.074  0.020  O1  A1BPN 15 
A1BPN C3  C12 C 0 1 Y N N N N N 7.165  12.722 25.307 2.706  0.316  -1.551 C3  A1BPN 16 
A1BPN C2  C13 C 0 1 Y N N N N N 6.316  11.808 25.900 3.966  0.725  -1.158 C2  A1BPN 17 
A1BPN O3  O3  O 0 1 N N N N N N 9.301  10.635 23.279 1.627  -1.512 1.406  O3  A1BPN 18 
A1BPN C14 C14 C 0 1 N N N N N N 9.612  9.252  23.046 2.182  -1.830 2.684  C14 A1BPN 19 
A1BPN C1  C15 C 0 1 Y N N N N N 6.462  10.463 25.620 4.445  0.388  0.100  C1  A1BPN 20 
A1BPN O   O4  O 0 1 N N N N N N 5.630  9.495  26.119 5.685  0.791  0.486  O   A1BPN 21 
A1BPN C   C16 C 0 1 N N N N N N 4.558  9.905  26.982 6.439  1.559  -0.454 C   A1BPN 22 
A1BPN H15 H1  H 0 1 N N N N N N 10.604 14.807 16.591 -3.821 2.262  1.844  H15 A1BPN 23 
A1BPN H14 H2  H 0 1 N N N N N N 11.142 13.747 17.850 -5.442 2.699  1.781  H14 A1BPN 24 
A1BPN H6  H3  H 0 1 N N N N N N 9.250  14.148 24.584 0.506  -0.922 -2.213 H6  A1BPN 25 
A1BPN H7  H4  H 0 1 N N N N N N 10.166 12.792 23.842 0.338  -1.862 -0.711 H7  A1BPN 26 
A1BPN H9  H5  H 0 1 N N N N N N 10.334 16.551 22.915 -1.375 -1.915 -1.850 H9  A1BPN 27 
A1BPN H8  H6  H 0 1 N N N N N N 10.704 15.023 23.786 -2.638 -0.926 -2.625 H8  A1BPN 28 
A1BPN H10 H7  H 0 1 N N N N N N 12.677 16.019 22.570 -3.700 -2.816 -1.483 H10 A1BPN 29 
A1BPN H11 H8  H 0 1 N N N N N N 12.271 14.345 22.059 -2.858 -2.412 0.034  H11 A1BPN 30 
A1BPN H   H9  H 0 1 N N N N N N 10.899 14.056 19.909 -3.422 -0.341 1.268  H   A1BPN 31 
A1BPN H21 H10 H 0 1 N N N N N N 7.571  8.971  24.553 4.034  -0.631 1.939  H21 A1BPN 32 
A1BPN H12 H11 H 0 1 N N N N N N 11.574 16.948 20.606 -4.847 -0.608 -1.418 H12 A1BPN 33 
A1BPN H13 H12 H 0 1 N N N N N N 12.724 15.677 20.070 -5.201 -1.571 0.036  H13 A1BPN 34 
A1BPN H16 H13 H 0 1 N N N N N N 9.012  16.323 20.684 -3.261 1.364  -1.260 H16 A1BPN 35 
A1BPN H17 H14 H 0 1 N N N N N N 8.545  14.659 20.194 -2.332 1.598  0.241  H17 A1BPN 36 
A1BPN H5  H15 H 0 1 N N N N N N 7.043  13.774 25.516 2.335  0.579  -2.530 H5  A1BPN 37 
A1BPN H4  H16 H 0 1 N N N N N N 5.544  12.142 26.577 4.578  1.308  -1.830 H4  A1BPN 38 
A1BPN H19 H17 H 0 1 N N N N N N 10.431 9.178  22.315 2.405  -0.908 3.222  H19 A1BPN 39 
A1BPN H18 H18 H 0 1 N N N N N N 9.920  8.781  23.991 1.465  -2.420 3.254  H18 A1BPN 40 
A1BPN H20 H19 H 0 1 N N N N N N 8.723  8.737  22.653 3.099  -2.402 2.549  H20 A1BPN 41 
A1BPN H2  H20 H 0 1 N N N N N N 3.983  9.022  27.298 6.590  0.975  -1.362 H2  A1BPN 42 
A1BPN H1  H21 H 0 1 N N N N N N 4.973  10.409 27.867 5.896  2.473  -0.696 H1  A1BPN 43 
A1BPN H3  H22 H 0 1 N N N N N N 3.897  10.598 26.441 7.406  1.815  -0.021 H3  A1BPN 44 
# 
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 
A1BPN C   O   SING N N 1  
A1BPN O   C1  SING N N 2  
A1BPN C1  C2  DOUB Y N 3  
A1BPN C2  C3  SING Y N 4  
A1BPN C3  C4  DOUB Y N 5  
A1BPN C4  C5  SING N N 6  
A1BPN C5  C6  SING N N 7  
A1BPN O1  C6  DOUB N N 8  
A1BPN C6  N   SING N N 9  
A1BPN N   C7  SING N N 10 
A1BPN C7  C8  SING N N 11 
A1BPN C8  C9  SING N N 12 
A1BPN C9  C10 SING N N 13 
A1BPN C10 C11 SING N N 14 
A1BPN N1  C11 SING N N 15 
A1BPN C11 O2  DOUB N N 16 
A1BPN C12 C10 SING N N 17 
A1BPN N   C12 SING N N 18 
A1BPN C13 C4  SING Y N 19 
A1BPN O3  C13 SING N N 20 
A1BPN C14 O3  SING N N 21 
A1BPN C15 C13 DOUB Y N 22 
A1BPN C1  C15 SING Y N 23 
A1BPN N1  H15 SING N N 24 
A1BPN N1  H14 SING N N 25 
A1BPN C5  H6  SING N N 26 
A1BPN C5  H7  SING N N 27 
A1BPN C7  H9  SING N N 28 
A1BPN C7  H8  SING N N 29 
A1BPN C8  H10 SING N N 30 
A1BPN C8  H11 SING N N 31 
A1BPN C10 H   SING N N 32 
A1BPN C15 H21 SING N N 33 
A1BPN C9  H12 SING N N 34 
A1BPN C9  H13 SING N N 35 
A1BPN C12 H16 SING N N 36 
A1BPN C12 H17 SING N N 37 
A1BPN C3  H5  SING N N 38 
A1BPN C2  H4  SING N N 39 
A1BPN C14 H19 SING N N 40 
A1BPN C14 H18 SING N N 41 
A1BPN C14 H20 SING N N 42 
A1BPN C   H2  SING N N 43 
A1BPN C   H1  SING N N 44 
A1BPN C   H3  SING N N 45 
# 
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 
A1BPN SMILES           ACDLabs              14.52   "O=C(Cc1ccc(OC)cc1OC)N1CCCC(C1)C(N)=O"                                                                                                    
A1BPN InChI            InChI                1.06    "InChI=1S/C16H22N2O4/c1-21-13-6-5-11(14(9-13)22-2)8-15(19)18-7-3-4-12(10-18)16(17)20/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,17,20)/t12-/m0/s1" 
A1BPN InChIKey         InChI                1.06    QQFWJWWIQVMKHZ-LBPRGKRZSA-N                                                                                                               
A1BPN SMILES_CANONICAL CACTVS               3.385   "COc1ccc(CC(=O)N2CCC[C@@H](C2)C(N)=O)c(OC)c1"                                                                                             
A1BPN SMILES           CACTVS               3.385   "COc1ccc(CC(=O)N2CCC[CH](C2)C(N)=O)c(OC)c1"                                                                                               
A1BPN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(c(c1)OC)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                             
A1BPN SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(c(c1)OC)CC(=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 
A1BPN "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2,4-dimethoxyphenyl)acetyl]piperidine-3-carboxamide"        
A1BPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2,4-dimethoxyphenyl)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 
A1BPN "Create component" 2025-01-13 RCSB 
A1BPN "Initial release"  2025-02-26 RCSB 
# 
