data_A1BP0
# 
_chem_comp.id                                    A1BP0 
_chem_comp.name                                  "(3S)-1-[(2R)-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                     A1BP0 
_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        7HX8 
_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 
A1BP0 N1  N1  N 0 1 N N N N N N 24.794 13.903 10.226 1.336  -0.140 0.061  N1  A1BP0 1  
A1BP0 C4  C1  C 0 1 Y N N N N N 28.608 10.499 7.158  -2.357 -0.834 2.583  C4  A1BP0 2  
A1BP0 C5  C2  C 0 1 Y N N N N N 28.152 11.521 7.978  -1.553 -0.219 1.640  C5  A1BP0 3  
A1BP0 C6  C3  C 0 1 Y N N N N N 27.169 11.288 8.939  -1.839 -0.351 0.295  C6  A1BP0 4  
A1BP0 C7  C4  C 0 1 N N R N N N 26.739 12.367 9.926  -0.962 0.319  -0.731 C7  A1BP0 5  
A1BP0 C8  C5  C 0 1 N N N N N N 28.682 13.382 11.062 -2.133 2.435  -0.433 C8  A1BP0 6  
A1BP0 C10 C6  C 0 1 N N N N N N 25.444 13.036 9.415  0.331  0.746  -0.085 C10 A1BP0 7  
A1BP0 C13 C7  C 0 1 N N N N N N 22.781 14.901 12.024 3.623  -1.640 -0.659 C13 A1BP0 8  
A1BP0 C15 C8  C 0 1 N N N N N N 24.274 14.343 13.984 5.086  0.175  0.189  C15 A1BP0 9  
A1BP0 O3  O1  O 0 1 N N N N N N 24.047 13.530 14.888 5.169  0.687  1.285  O3  A1BP0 10 
A1BP0 N2  N2  N 0 1 N N N N N N 24.779 15.539 14.209 6.204  -0.117 -0.505 N2  A1BP0 11 
A1BP0 C14 C9  C 0 1 N N S N N N 23.935 14.022 12.538 3.733  -0.136 -0.397 C14 A1BP0 12 
A1BP0 C12 C10 C 0 1 N N N N N N 22.452 14.571 10.569 2.262  -1.952 -1.285 C12 A1BP0 13 
A1BP0 C11 C11 C 0 1 N N N N N N 23.688 14.719 9.699  1.152  -1.549 -0.309 C11 A1BP0 14 
A1BP0 C16 C12 C 0 1 N N N N N N 25.157 14.170 11.624 2.639  0.287  0.589  C16 A1BP0 15 
A1BP0 O2  O2  O 0 1 N N N N N N 25.072 12.830 8.269  0.467  1.887  0.303  O2  A1BP0 16 
A1BP0 N   N3  N 0 1 N N N N N N 27.778 13.383 10.072 -1.651 1.494  -1.269 N   A1BP0 17 
A1BP0 O1  O3  O 0 1 N N N N N N 28.729 12.484 11.902 -1.917 2.355  0.758  O1  A1BP0 18 
A1BP0 C9  C13 C 0 1 N N N N N N 29.616 14.556 11.098 -2.940 3.585  -0.977 C9  A1BP0 19 
A1BP0 C1  C14 C 0 1 Y N N N N N 26.635 10.003 9.034  -2.933 -1.102 -0.110 C1  A1BP0 20 
A1BP0 O   O4  O 0 1 N N N N N N 25.666 9.846  9.990  -3.219 -1.229 -1.432 O   A1BP0 21 
A1BP0 C   C15 C 0 1 N N N N N N 24.897 8.631  9.984  -4.364 -2.011 -1.776 C   A1BP0 22 
A1BP0 C3  C16 C 0 1 Y N N N N N 28.093 9.228  7.288  -3.445 -1.587 2.181  C3  A1BP0 23 
A1BP0 C2  C17 C 0 1 Y N N N N N 27.098 8.972  8.220  -3.738 -1.717 0.837  C2  A1BP0 24 
A1BP0 H7  H1  H 0 1 N N N N N N 29.368 10.700 6.417  -2.133 -0.729 3.634  H7  A1BP0 25 
A1BP0 H8  H2  H 0 1 N N N N N N 28.565 12.513 7.870  -0.701 0.365  1.956  H8  A1BP0 26 
A1BP0 H   H3  H 0 1 N N N N N N 26.534 11.900 10.900 -0.750 -0.380 -1.540 H   A1BP0 27 
A1BP0 H17 H4  H 0 1 N N N N N N 23.074 15.959 12.096 4.416  -1.948 -1.341 H17 A1BP0 28 
A1BP0 H18 H5  H 0 1 N N N N N N 21.890 14.724 12.644 3.723  -2.181 0.282  H18 A1BP0 29 
A1BP0 H19 H6  H 0 1 N N N N N N 24.996 15.823 15.143 7.075  0.083  -0.127 H19 A1BP0 30 
A1BP0 H20 H7  H 0 1 N N N N N N 24.946 16.163 13.446 6.138  -0.527 -1.381 H20 A1BP0 31 
A1BP0 H1  H8  H 0 1 N N N N N N 23.605 12.974 12.491 3.609  0.407  -1.334 H1  A1BP0 32 
A1BP0 H15 H9  H 0 1 N N N N N N 21.672 15.258 10.209 2.151  -1.392 -2.214 H15 A1BP0 33 
A1BP0 H16 H10 H 0 1 N N N N N N 22.087 13.535 10.506 2.194  -3.020 -1.494 H16 A1BP0 34 
A1BP0 H13 H11 H 0 1 N N N N N N 23.994 15.775 9.683  1.206  -2.172 0.584  H13 A1BP0 35 
A1BP0 H14 H12 H 0 1 N N N N N N 23.452 14.390 8.676  0.181  -1.677 -0.788 H14 A1BP0 36 
A1BP0 H21 H13 H 0 1 N N N N N N 25.548 15.195 11.706 2.650  1.371  0.703  H21 A1BP0 37 
A1BP0 H22 H14 H 0 1 N N N N N N 25.932 13.456 11.939 2.815  -0.186 1.555  H22 A1BP0 38 
A1BP0 H9  H15 H 0 1 N N N N N N 27.817 14.120 9.397  -1.760 1.596  -2.228 H9  A1BP0 39 
A1BP0 H10 H16 H 0 1 N N N N N N 30.295 14.458 11.958 -3.028 3.487  -2.059 H10 A1BP0 40 
A1BP0 H12 H17 H 0 1 N N N N N N 30.203 14.586 10.168 -3.934 3.575  -0.529 H12 A1BP0 41 
A1BP0 H11 H18 H 0 1 N N N N N N 29.034 15.485 11.194 -2.442 4.524  -0.736 H11 A1BP0 42 
A1BP0 H3  H19 H 0 1 N N N N N N 24.166 8.655  10.805 -4.479 -2.031 -2.860 H3  A1BP0 43 
A1BP0 H4  H20 H 0 1 N N N N N N 24.367 8.537  9.024  -4.234 -3.028 -1.406 H4  A1BP0 44 
A1BP0 H2  H21 H 0 1 N N N N N N 25.570 7.771  10.117 -5.254 -1.571 -1.325 H2  A1BP0 45 
A1BP0 H6  H22 H 0 1 N N N N N N 28.465 8.429  6.663  -4.071 -2.066 2.919  H6  A1BP0 46 
A1BP0 H5  H23 H 0 1 N N N N N N 26.685 7.979  8.314  -4.590 -2.302 0.524  H5  A1BP0 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 
A1BP0 C   O   SING N N 1  
A1BP0 O   C1  SING N N 2  
A1BP0 C1  C2  DOUB Y N 3  
A1BP0 C2  C3  SING Y N 4  
A1BP0 C3  C4  DOUB Y N 5  
A1BP0 C4  C5  SING Y N 6  
A1BP0 C5  C6  DOUB Y N 7  
A1BP0 C1  C6  SING Y N 8  
A1BP0 C6  C7  SING N N 9  
A1BP0 N   C7  SING N N 10 
A1BP0 C8  N   SING N N 11 
A1BP0 C9  C8  SING N N 12 
A1BP0 O1  C8  DOUB N N 13 
A1BP0 C7  C10 SING N N 14 
A1BP0 O2  C10 DOUB N N 15 
A1BP0 C10 N1  SING N N 16 
A1BP0 N1  C11 SING N N 17 
A1BP0 C11 C12 SING N N 18 
A1BP0 C12 C13 SING N N 19 
A1BP0 C13 C14 SING N N 20 
A1BP0 C14 C15 SING N N 21 
A1BP0 N2  C15 SING N N 22 
A1BP0 C15 O3  DOUB N N 23 
A1BP0 C16 C14 SING N N 24 
A1BP0 N1  C16 SING N N 25 
A1BP0 C4  H7  SING N N 26 
A1BP0 C5  H8  SING N N 27 
A1BP0 C7  H   SING N N 28 
A1BP0 C13 H17 SING N N 29 
A1BP0 C13 H18 SING N N 30 
A1BP0 N2  H19 SING N N 31 
A1BP0 N2  H20 SING N N 32 
A1BP0 C14 H1  SING N N 33 
A1BP0 C12 H15 SING N N 34 
A1BP0 C12 H16 SING N N 35 
A1BP0 C11 H13 SING N N 36 
A1BP0 C11 H14 SING N N 37 
A1BP0 C16 H21 SING N N 38 
A1BP0 C16 H22 SING N N 39 
A1BP0 N   H9  SING N N 40 
A1BP0 C9  H10 SING N N 41 
A1BP0 C9  H12 SING N N 42 
A1BP0 C9  H11 SING N N 43 
A1BP0 C   H3  SING N N 44 
A1BP0 C   H4  SING N N 45 
A1BP0 C   H2  SING N N 46 
A1BP0 C3  H6  SING N N 47 
A1BP0 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 
A1BP0 SMILES           ACDLabs              14.52   "O=C(C(NC(C)=O)c1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                                                     
A1BP0 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" 
A1BP0 InChIKey         InChI                1.06    KEZJHWCQWSCOQQ-SWLSCSKDSA-N                                                                                                                                     
A1BP0 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1[C@@H](NC(C)=O)C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                           
A1BP0 SMILES           CACTVS               3.385   "COc1ccccc1[CH](NC(C)=O)C(=O)N2CCC[CH](C2)C(N)=O"                                                                                                               
A1BP0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N[C@H](c1ccccc1OC)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                            
A1BP0 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 
A1BP0 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-acetamido-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide"         
A1BP0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-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 
A1BP0 "Create component" 2025-01-13 RCSB 
A1BP0 "Initial release"  2025-02-26 RCSB 
# 
