data_A1BPL
# 
_chem_comp.id                                    A1BPL 
_chem_comp.name                                  "(3S)-N~1~-(2-methoxyphenyl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 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                        277.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPL 
_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        7HWX 
_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 
A1BPL N1  N1  N 0 1 N N N N N N 9.287  14.625 22.031 1.253  -1.186 0.313  N1  A1BPL 1  
A1BPL C4  C1  C 0 1 Y N N N N N 6.089  11.281 25.743 -4.232 -1.606 0.124  C4  A1BPL 2  
A1BPL C5  C2  C 0 1 Y N N N N N 6.746  12.371 25.187 -2.858 -1.509 0.243  C5  A1BPL 3  
A1BPL C6  C3  C 0 1 Y N N N N N 7.763  12.158 24.255 -2.241 -0.270 0.163  C6  A1BPL 4  
A1BPL C7  C4  C 0 1 N N N N N N 8.459  13.602 22.411 -0.076 -1.260 0.104  C7  A1BPL 5  
A1BPL C8  C5  C 0 1 N N N N N N 10.358 15.187 22.876 2.092  -2.389 0.233  C8  A1BPL 6  
A1BPL C10 C6  C 0 1 N N N N N N 11.634 15.700 20.772 3.987  -0.865 -0.337 C10 A1BPL 7  
A1BPL C13 C7  C 0 1 N N N N N N 9.187  15.120 20.653 1.892  0.101  0.621  C13 A1BPL 8  
A1BPL O2  O1  O 0 1 N N N N N N 10.042 16.581 18.238 4.967  1.522  0.282  O2  A1BPL 9  
A1BPL C12 C8  C 0 1 N N N N N N 10.473 15.455 18.518 3.787  1.583  0.009  C12 A1BPL 10 
A1BPL N2  N2  N 0 1 N N N N N N 10.855 14.581 17.587 3.147  2.768  0.046  N2  A1BPL 11 
A1BPL C11 C9  C 0 1 N N S N N N 10.545 14.975 19.957 3.036  0.333  -0.372 C11 A1BPL 12 
A1BPL C9  C10 C 0 1 N N N N N N 11.710 15.120 22.191 3.234  -2.130 -0.755 C9  A1BPL 13 
A1BPL O1  O2  O 0 1 N N N N N N 7.689  13.071 21.634 -0.579 -2.310 -0.245 O1  A1BPL 14 
A1BPL N   N3  N 0 1 N N N N N N 8.535  13.211 23.710 -0.848 -0.169 0.283  N   A1BPL 15 
A1BPL C1  C11 C 0 1 Y N N N N N 8.092  10.822 23.877 -3.009 0.875  -0.035 C1  A1BPL 16 
A1BPL O   O3  O 0 1 N N N N N N 9.141  10.714 23.006 -2.410 2.094  -0.109 O   A1BPL 17 
A1BPL C   C12 C 0 1 N N N N N N 9.555  9.389  22.614 -3.261 3.224  -0.308 C   A1BPL 18 
A1BPL C3  C13 C 0 1 Y N N N N N 6.411  9.993  25.364 -4.993 -0.470 -0.079 C3  A1BPL 19 
A1BPL C2  C14 C 0 1 Y N N N N N 7.414  9.751  24.432 -4.385 0.770  -0.153 C2  A1BPL 20 
A1BPL H6  H1  H 0 1 N N N N N N 5.317  11.443 26.481 -4.711 -2.572 0.186  H6  A1BPL 21 
A1BPL H7  H2  H 0 1 N N N N N N 6.472  13.376 25.474 -2.265 -2.399 0.397  H7  A1BPL 22 
A1BPL H9  H3  H 0 1 N N N N N N 10.122 16.239 23.097 2.504  -2.614 1.217  H9  A1BPL 23 
A1BPL H10 H4  H 0 1 N N N N N N 10.406 14.617 23.816 1.492  -3.230 -0.115 H10 A1BPL 24 
A1BPL H13 H5  H 0 1 N N N N N N 11.391 16.771 20.830 4.815  -0.692 -1.024 H13 A1BPL 25 
A1BPL H14 H6  H 0 1 N N N N N N 12.606 15.571 20.274 4.375  -0.992 0.674  H14 A1BPL 26 
A1BPL H17 H7  H 0 1 N N N N N N 8.893  16.180 20.665 1.161  0.904  0.529  H17 A1BPL 27 
A1BPL H18 H8  H 0 1 N N N N N N 8.431  14.536 20.108 2.288  0.080  1.636  H18 A1BPL 28 
A1BPL H16 H9  H 0 1 N N N N N N 10.799 14.825 16.619 3.631  3.573  0.292  H16 A1BPL 29 
A1BPL H15 H10 H 0 1 N N N N N N 11.198 13.681 17.857 2.204  2.817  -0.172 H15 A1BPL 30 
A1BPL H   H11 H 0 1 N N N N N N 10.799 13.905 19.942 2.629  0.445  -1.377 H   A1BPL 31 
A1BPL H11 H12 H 0 1 N N N N N N 12.440 15.697 22.777 3.917  -2.979 -0.752 H11 A1BPL 32 
A1BPL H12 H13 H 0 1 N N N N N N 12.033 14.070 22.134 2.824  -1.995 -1.756 H12 A1BPL 33 
A1BPL H8  H14 H 0 1 N N N N N N 9.170  13.693 24.313 -0.440 0.685  0.494  H8  A1BPL 34 
A1BPL H2  H15 H 0 1 N N N N N N 10.402 9.460  21.916 -2.658 4.131  -0.348 H2  A1BPL 35 
A1BPL H1  H16 H 0 1 N N N N N N 9.861  8.822  23.505 -3.805 3.109  -1.246 H1  A1BPL 36 
A1BPL H3  H17 H 0 1 N N N N N N 8.717  8.874  22.121 -3.970 3.296  0.517  H3  A1BPL 37 
A1BPL H5  H18 H 0 1 N N N N N N 5.876  9.161  25.798 -6.066 -0.550 -0.171 H5  A1BPL 38 
A1BPL H4  H19 H 0 1 N N N N N N 7.661  8.740  24.145 -4.983 1.656  -0.307 H4  A1BPL 39 
# 
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 
A1BPL C   O   SING N N 1  
A1BPL O   C1  SING N N 2  
A1BPL C1  C2  DOUB Y N 3  
A1BPL C2  C3  SING Y N 4  
A1BPL C3  C4  DOUB Y N 5  
A1BPL C4  C5  SING Y N 6  
A1BPL C5  C6  DOUB Y N 7  
A1BPL C1  C6  SING Y N 8  
A1BPL C6  N   SING N N 9  
A1BPL N   C7  SING N N 10 
A1BPL O1  C7  DOUB N N 11 
A1BPL C7  N1  SING N N 12 
A1BPL N1  C8  SING N N 13 
A1BPL C8  C9  SING N N 14 
A1BPL C9  C10 SING N N 15 
A1BPL C10 C11 SING N N 16 
A1BPL C11 C12 SING N N 17 
A1BPL N2  C12 SING N N 18 
A1BPL C12 O2  DOUB N N 19 
A1BPL C13 C11 SING N N 20 
A1BPL N1  C13 SING N N 21 
A1BPL C4  H6  SING N N 22 
A1BPL C5  H7  SING N N 23 
A1BPL C8  H9  SING N N 24 
A1BPL C8  H10 SING N N 25 
A1BPL C10 H13 SING N N 26 
A1BPL C10 H14 SING N N 27 
A1BPL C13 H17 SING N N 28 
A1BPL C13 H18 SING N N 29 
A1BPL N2  H16 SING N N 30 
A1BPL N2  H15 SING N N 31 
A1BPL C11 H   SING N N 32 
A1BPL C9  H11 SING N N 33 
A1BPL C9  H12 SING N N 34 
A1BPL N   H8  SING N N 35 
A1BPL C   H2  SING N N 36 
A1BPL C   H1  SING N N 37 
A1BPL C   H3  SING N N 38 
A1BPL C3  H5  SING N N 39 
A1BPL C2  H4  SING N N 40 
# 
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 
A1BPL SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                                        
A1BPL InChI            InChI                1.06    "InChI=1S/C14H19N3O3/c1-20-12-7-3-2-6-11(12)16-14(19)17-8-4-5-10(9-17)13(15)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,18)(H,16,19)/t10-/m0/s1" 
A1BPL InChIKey         InChI                1.06    IQHVDKFVLUCUBM-JTQLQIEISA-N                                                                                                               
A1BPL SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                   
A1BPL SMILES           CACTVS               3.385   "COc1ccccc1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                     
A1BPL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                   
A1BPL SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1NC(=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 
A1BPL "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(2-methoxyphenyl)piperidine-1,3-dicarboxamide"     
A1BPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-methoxyphenyl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BPL "Create component" 2025-01-13 RCSB 
A1BPL "Initial release"  2025-02-26 RCSB 
# 
