data_A1BP3
# 
_chem_comp.id                                    A1BP3 
_chem_comp.name                                  "(3S)-1-[(2S)-2-acetamido-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H23 N3 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                        333.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BP3 
_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        7HZ0 
_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 
A1BP3 N1  N1  N 0 1 N N N N N N 25.198 13.694 10.516 1.256  0.427  0.961  N1  A1BP3 1  
A1BP3 C4  C1  C 0 1 Y N N N N N 28.641 10.223 6.929  -1.087 -1.579 -2.161 C4  A1BP3 2  
A1BP3 C5  C2  C 0 1 Y N N N N N 27.911 11.336 7.315  -0.772 -0.592 -1.245 C5  A1BP3 3  
A1BP3 C6  C3  C 0 1 Y N N N N N 26.784 11.214 8.125  -1.549 -0.424 -0.115 C6  A1BP3 4  
A1BP3 C7  C4  C 0 1 N N S N N N 25.944 12.438 8.479  -1.206 0.651  0.883  C7  A1BP3 5  
A1BP3 C8  C5  C 0 1 N N N N N N 25.479 14.054 6.684  -2.365 2.347  -0.428 C8  A1BP3 6  
A1BP3 C10 C6  C 0 1 N N N N N N 26.061 12.790 9.995  0.184  1.165  0.610  C10 A1BP3 7  
A1BP3 C13 C7  C 0 1 N N N N N N 22.963 14.880 11.926 3.263  -1.551 0.711  C13 A1BP3 8  
A1BP3 C15 C8  C 0 1 N N N N N N 24.230 14.549 14.093 4.747  0.090  -0.410 C15 A1BP3 9  
A1BP3 O3  O1  O 0 1 N N N N N N 24.747 15.646 14.333 5.170  1.166  -0.043 O3  A1BP3 10 
A1BP3 N2  N2  N 0 1 N N N N N N 23.890 13.687 15.047 5.560  -0.770 -1.054 N2  A1BP3 11 
A1BP3 C14 C9  C 0 1 N N S N N N 24.035 14.067 12.667 3.311  -0.284 -0.147 C14 A1BP3 12 
A1BP3 C12 C10 C 0 1 N N N N N N 22.783 14.341 10.508 1.805  -1.950 0.952  C12 A1BP3 13 
A1BP3 C11 C11 C 0 1 N N N N N N 24.112 14.343 9.756  1.090  -0.826 1.708  C11 A1BP3 14 
A1BP3 C16 C12 C 0 1 N N N N N N 25.362 14.146 11.902 2.613  0.859  0.598  C16 A1BP3 15 
A1BP3 O2  O2  O 0 1 N N N N N N 26.923 12.262 10.675 0.338  2.242  0.074  O2  A1BP3 16 
A1BP3 N   N3  N 0 1 N N N N N N 26.282 13.599 7.659  -2.165 1.752  0.765  N   A1BP3 17 
A1BP3 O1  O3  O 0 1 N N N N N N 24.364 13.577 6.481  -1.816 1.916  -1.420 O1  A1BP3 18 
A1BP3 C9  C13 C 0 1 N N N N N N 26.030 15.159 5.836  -3.270 3.547  -0.529 C9  A1BP3 19 
A1BP3 C1  C14 C 0 1 Y N N N N N 26.416 9.931  8.551  -2.647 -1.245 0.099  C1  A1BP3 20 
A1BP3 O   O4  O 0 1 N N N N N N 25.323 9.881  9.377  -3.410 -1.085 1.212  O   A1BP3 21 
A1BP3 C   C15 C 0 1 N N N N N N 24.752 8.601  9.666  -4.521 -1.970 1.371  C   A1BP3 22 
A1BP3 C3  C16 C 0 1 Y N N N N N 28.259 8.970  7.349  -2.184 -2.394 -1.953 C3  A1BP3 23 
A1BP3 C2  C17 C 0 1 Y N N N N N 27.140 8.813  8.153  -2.961 -2.233 -0.822 C2  A1BP3 24 
A1BP3 H7  H1  H 0 1 N N N N N N 29.510 10.339 6.298  -0.478 -1.709 -3.043 H7  A1BP3 25 
A1BP3 H8  H2  H 0 1 N N N N N N 28.221 12.315 6.982  0.082  0.047  -1.411 H8  A1BP3 26 
A1BP3 H   H3  H 0 1 N N N N N N 24.892 12.180 8.290  -1.249 0.239  1.891  H   A1BP3 27 
A1BP3 H17 H4  H 0 1 N N N N N N 23.274 15.934 11.878 3.780  -2.359 0.194  H17 A1BP3 28 
A1BP3 H18 H5  H 0 1 N N N N N N 22.009 14.804 12.468 3.750  -1.360 1.667  H18 A1BP3 29 
A1BP3 H19 H6  H 0 1 N N N N N N 24.050 13.915 16.007 6.484  -0.529 -1.224 H19 A1BP3 30 
A1BP3 H20 H7  H 0 1 N N N N N N 23.474 12.811 14.804 5.221  -1.630 -1.349 H20 A1BP3 31 
A1BP3 H1  H8  H 0 1 N N N N N N 23.714 13.015 12.694 2.803  -0.466 -1.094 H1  A1BP3 32 
A1BP3 H15 H9  H 0 1 N N N N N N 22.063 14.975 9.970  1.311  -2.116 -0.005 H15 A1BP3 33 
A1BP3 H16 H10 H 0 1 N N N N N N 22.399 13.312 10.559 1.772  -2.866 1.542  H16 A1BP3 34 
A1BP3 H13 H11 H 0 1 N N N N N N 24.399 15.385 9.552  1.526  -0.720 2.702  H13 A1BP3 35 
A1BP3 H14 H12 H 0 1 N N N N N N 23.979 13.807 8.805  0.029  -1.062 1.796  H14 A1BP3 36 
A1BP3 H21 H13 H 0 1 N N N N N N 25.715 15.188 11.901 2.557  1.735  -0.048 H21 A1BP3 37 
A1BP3 H22 H14 H 0 1 N N N N N N 26.105 13.508 12.403 3.173  1.102  1.500  H22 A1BP3 38 
A1BP3 H9  H15 H 0 1 N N N N N N 27.145 14.073 7.831  -2.656 2.053  1.546  H9  A1BP3 39 
A1BP3 H12 H16 H 0 1 N N N N N N 25.295 15.430 5.064  -3.669 3.786  0.457  H12 A1BP3 40 
A1BP3 H11 H17 H 0 1 N N N N N N 26.239 16.036 6.467  -2.704 4.398  -0.908 H11 A1BP3 41 
A1BP3 H10 H18 H 0 1 N N N N N N 26.960 14.823 5.355  -4.092 3.326  -1.210 H10 A1BP3 42 
A1BP3 H3  H19 H 0 1 N N N N N N 23.889 8.727  10.337 -5.044 -1.735 2.298  H3  A1BP3 43 
A1BP3 H4  H20 H 0 1 N N N N N N 24.422 8.127  8.730  -5.203 -1.851 0.529  H4  A1BP3 44 
A1BP3 H2  H21 H 0 1 N N N N N N 25.506 7.965  10.153 -4.163 -2.999 1.406  H2  A1BP3 45 
A1BP3 H6  H22 H 0 1 N N N N N N 28.833 8.105  7.051  -2.428 -3.164 -2.670 H6  A1BP3 46 
A1BP3 H5  H23 H 0 1 N N N N N N 26.833 7.827  8.468  -3.815 -2.874 -0.657 H5  A1BP3 47 
# 
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 
A1BP3 C   O   SING N N 1  
A1BP3 O   C1  SING N N 2  
A1BP3 C1  C2  DOUB Y N 3  
A1BP3 C2  C3  SING Y N 4  
A1BP3 C3  C4  DOUB Y N 5  
A1BP3 C4  C5  SING Y N 6  
A1BP3 C5  C6  DOUB Y N 7  
A1BP3 C1  C6  SING Y N 8  
A1BP3 C6  C7  SING N N 9  
A1BP3 N   C7  SING N N 10 
A1BP3 C8  N   SING N N 11 
A1BP3 C9  C8  SING N N 12 
A1BP3 O1  C8  DOUB N N 13 
A1BP3 C7  C10 SING N N 14 
A1BP3 O2  C10 DOUB N N 15 
A1BP3 C10 N1  SING N N 16 
A1BP3 N1  C11 SING N N 17 
A1BP3 C11 C12 SING N N 18 
A1BP3 C12 C13 SING N N 19 
A1BP3 C13 C14 SING N N 20 
A1BP3 C14 C15 SING N N 21 
A1BP3 N2  C15 SING N N 22 
A1BP3 C15 O3  DOUB N N 23 
A1BP3 C16 C14 SING N N 24 
A1BP3 N1  C16 SING N N 25 
A1BP3 C4  H7  SING N N 26 
A1BP3 C5  H8  SING N N 27 
A1BP3 C7  H   SING N N 28 
A1BP3 C13 H17 SING N N 29 
A1BP3 C13 H18 SING N N 30 
A1BP3 N2  H19 SING N N 31 
A1BP3 N2  H20 SING N N 32 
A1BP3 C14 H1  SING N N 33 
A1BP3 C12 H15 SING N N 34 
A1BP3 C12 H16 SING N N 35 
A1BP3 C11 H13 SING N N 36 
A1BP3 C11 H14 SING N N 37 
A1BP3 C16 H21 SING N N 38 
A1BP3 C16 H22 SING N N 39 
A1BP3 N   H9  SING N N 40 
A1BP3 C9  H12 SING N N 41 
A1BP3 C9  H11 SING N N 42 
A1BP3 C9  H10 SING N N 43 
A1BP3 C   H3  SING N N 44 
A1BP3 C   H4  SING N N 45 
A1BP3 C   H2  SING N N 46 
A1BP3 C3  H6  SING N N 47 
A1BP3 C2  H5  SING N N 48 
# 
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 
A1BP3 SMILES           ACDLabs              14.52   "O=C(C(NC(C)=O)c1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                                                     
A1BP3 InChI            InChI                1.06    "InChI=1S/C17H23N3O4/c1-11(21)19-15(13-7-3-4-8-14(13)24-2)17(23)20-9-5-6-12(10-20)16(18)22/h3-4,7-8,12,15H,5-6,9-10H2,1-2H3,(H2,18,22)(H,19,21)/t12-,15-/m0/s1" 
A1BP3 InChIKey         InChI                1.06    KEZJHWCQWSCOQQ-WFASDCNBSA-N                                                                                                                                     
A1BP3 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1[C@H](NC(C)=O)C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                            
A1BP3 SMILES           CACTVS               3.385   "COc1ccccc1[CH](NC(C)=O)C(=O)N2CCC[CH](C2)C(N)=O"                                                                                                               
A1BP3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N[C@@H](c1ccccc1OC)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                           
A1BP3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NC(c1ccccc1OC)C(=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 
A1BP3 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-2-acetamido-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide"         
A1BP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-acetamido-2-(2-methoxyphenyl)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 
A1BP3 "Create component" 2025-01-13 RCSB 
A1BP3 "Initial release"  2025-02-26 RCSB 
# 
