data_A1BRQ
# 
_chem_comp.id                                    A1BRQ 
_chem_comp.name                                  "tert-butyl [(1R)-2-[(3S)-3-carbamoylpiperidin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H29 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        391.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRQ 
_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        7HW8 
_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 
A1BRQ N1  N1  N 0 1 N N N N N N 9.428  14.546 22.170 1.731  1.049  0.120  N1  A1BRQ 1  
A1BRQ C4  C1  C 0 1 Y N N N N N 6.049  11.017 25.725 -1.162 -2.927 -2.196 C4  A1BRQ 2  
A1BRQ C5  C2  C 0 1 Y N N N N N 6.785  12.134 25.384 -1.163 -1.604 -1.794 C5  A1BRQ 3  
A1BRQ C6  C3  C 0 1 Y N N N N N 7.880  12.026 24.533 -0.573 -1.244 -0.598 C6  A1BRQ 4  
A1BRQ C7  C4  C 0 1 N N S N N N 8.735  13.236 24.199 -0.575 0.198  -0.161 C7  A1BRQ 5  
A1BRQ C8  C5  C 0 1 N N N N N N 9.393  14.760 25.989 -2.932 0.799  -0.020 C8  A1BRQ 6  
A1BRQ C10 C6  C 0 1 N N N N N N 8.872  17.660 28.080 -5.028 1.891  1.660  C10 A1BRQ 7  
A1BRQ C13 C7  C 0 1 N N N N N N 8.586  13.623 22.679 0.662  0.883  -0.684 C13 A1BRQ 8  
A1BRQ C15 C8  C 0 1 N N N N N N 11.815 15.232 22.219 2.830  -0.281 1.845  C15 A1BRQ 9  
A1BRQ C17 C9  C 0 1 N N S N N N 10.577 14.986 20.039 4.130  0.649  -0.077 C17 A1BRQ 10 
A1BRQ O4  O1  O 0 1 N N N N N N 9.907  16.585 18.373 5.456  2.369  -1.001 O4  A1BRQ 11 
A1BRQ C18 C10 C 0 1 N N N N N N 10.407 15.481 18.614 5.440  1.269  -0.491 C18 A1BRQ 12 
A1BRQ N2  N2  N 0 1 N N N N N N 10.756 14.634 17.661 6.593  0.600  -0.295 N2  A1BRQ 13 
A1BRQ C16 C11 C 0 1 N N N N N N 11.654 15.783 20.800 4.147  0.378  1.429  C16 A1BRQ 14 
A1BRQ C14 C12 C 0 1 N N N N N N 10.481 15.233 22.939 1.668  0.669  1.538  C14 A1BRQ 15 
A1BRQ C19 C13 C 0 1 N N N N N N 9.247  15.016 20.793 2.983  1.610  -0.406 C19 A1BRQ 16 
A1BRQ O3  O2  O 0 1 N N N N N N 7.673  13.167 22.013 0.695  1.283  -1.828 O3  A1BRQ 17 
A1BRQ N   N3  N 0 1 N N N N N N 8.470  14.357 25.096 -1.765 0.868  -0.691 N   A1BRQ 18 
A1BRQ O2  O3  O 0 1 N N N N N N 8.925  15.809 26.663 -4.026 1.414  -0.507 O2  A1BRQ 19 
A1BRQ C9  C14 C 0 1 N N N N N N 9.775  16.529 27.645 -5.248 1.297  0.267  C9  A1BRQ 20 
A1BRQ C12 C15 C 0 1 N N N N N N 10.199 15.666 28.822 -5.630 -0.179 0.396  C12 A1BRQ 21 
A1BRQ C11 C16 C 0 1 N N N N N N 10.971 17.067 26.884 -6.374 2.056  -0.438 C11 A1BRQ 22 
A1BRQ O1  O4  O 0 1 N N N N N N 10.464 14.221 26.182 -2.997 0.180  1.023  O1  A1BRQ 23 
A1BRQ C1  C17 C 0 1 Y N N N N N 8.226  10.766 24.045 0.019  -2.211 0.201  C1  A1BRQ 24 
A1BRQ O   O5  O 0 1 N N N N N N 9.333  10.732 23.234 0.604  -1.859 1.376  O   A1BRQ 25 
A1BRQ C   C18 C 0 1 N N N N N N 9.887  9.452  22.902 1.126  -2.916 2.184  C   A1BRQ 26 
A1BRQ C3  C19 C 0 1 Y N N N N N 6.393  9.792  25.233 -0.578 -3.894 -1.399 C3  A1BRQ 27 
A1BRQ C2  C20 C 0 1 Y N N N N N 7.487  9.650  24.387 0.018  -3.538 -0.204 C2  A1BRQ 28 
A1BRQ H7  H1  H 0 1 N N N N N N 5.198  11.113 26.383 -1.623 -3.207 -3.132 H7  A1BRQ 29 
A1BRQ H8  H2  H 0 1 N N N N N N 6.508  13.099 25.781 -1.624 -0.851 -2.417 H8  A1BRQ 30 
A1BRQ H   H3  H 0 1 N N N N N N 9.784  12.936 24.340 -0.584 0.248  0.928  H   A1BRQ 31 
A1BRQ H10 H4  H 0 1 N N N N N N 9.394  18.281 28.823 -4.756 2.942  1.568  H10 A1BRQ 32 
A1BRQ H12 H5  H 0 1 N N N N N N 8.609  18.275 27.207 -5.946 1.803  2.242  H12 A1BRQ 33 
A1BRQ H11 H6  H 0 1 N N N N N N 7.956  17.246 28.527 -4.226 1.350  2.163  H11 A1BRQ 34 
A1BRQ H21 H7  H 0 1 N N N N N N 12.527 15.861 22.774 2.697  -1.210 1.290  H21 A1BRQ 35 
A1BRQ H22 H8  H 0 1 N N N N N N 12.198 14.202 22.167 2.852  -0.496 2.913  H22 A1BRQ 36 
A1BRQ H1  H9  H 0 1 N N N N N N 10.911 13.939 19.993 3.985  -0.288 -0.614 H1  A1BRQ 37 
A1BRQ H26 H10 H 0 1 N N N N N N 10.618 14.877 16.701 6.581  -0.280 0.113  H26 A1BRQ 38 
A1BRQ H25 H11 H 0 1 N N N N N N 11.158 13.750 17.900 7.436  0.999  -0.562 H25 A1BRQ 39 
A1BRQ H23 H12 H 0 1 N N N N N N 11.355 16.840 20.852 4.267  1.319  1.966  H23 A1BRQ 40 
A1BRQ H24 H13 H 0 1 N N N N N N 12.612 15.699 20.267 4.977  -0.286 1.669  H24 A1BRQ 41 
A1BRQ H20 H14 H 0 1 N N N N N N 10.172 16.275 23.109 1.751  1.560  2.159  H20 A1BRQ 42 
A1BRQ H19 H15 H 0 1 N N N N N N 10.601 14.724 23.907 0.722  0.167  1.740  H19 A1BRQ 43 
A1BRQ H27 H16 H 0 1 N N N N N N 8.863  16.047 20.810 2.904  1.729  -1.487 H27 A1BRQ 44 
A1BRQ H28 H17 H 0 1 N N N N N N 8.525  14.364 20.280 3.173  2.578  0.057  H28 A1BRQ 45 
A1BRQ H9  H18 H 0 1 N N N N N N 7.591  14.832 25.046 -1.713 1.362  -1.524 H9  A1BRQ 46 
A1BRQ H17 H19 H 0 1 N N N N N N 10.823 16.259 29.506 -6.548 -0.267 0.978  H17 A1BRQ 47 
A1BRQ H18 H20 H 0 1 N N N N N N 9.306  15.310 29.356 -5.787 -0.602 -0.596 H18 A1BRQ 48 
A1BRQ H16 H21 H 0 1 N N N N N N 10.775 14.804 28.455 -4.828 -0.719 0.899  H16 A1BRQ 49 
A1BRQ H14 H22 H 0 1 N N N N N N 11.632 17.611 27.575 -6.102 3.107  -0.530 H14 A1BRQ 50 
A1BRQ H13 H23 H 0 1 N N N N N N 11.523 16.231 26.431 -6.531 1.633  -1.431 H13 A1BRQ 51 
A1BRQ H15 H24 H 0 1 N N N N N N 10.626 17.750 26.094 -7.292 1.968  0.143  H15 A1BRQ 52 
A1BRQ H3  H25 H 0 1 N N N N N N 10.763 9.589  22.251 0.336  -3.637 2.393  H3  A1BRQ 53 
A1BRQ H2  H26 H 0 1 N N N N N N 10.193 8.935  23.823 1.939  -3.411 1.653  H2  A1BRQ 54 
A1BRQ H4  H27 H 0 1 N N N N N N 9.130  8.850  22.377 1.501  -2.506 3.121  H4  A1BRQ 55 
A1BRQ H6  H28 H 0 1 N N N N N N 5.810  8.924  25.503 -0.579 -4.927 -1.715 H6  A1BRQ 56 
A1BRQ H5  H29 H 0 1 N N N N N N 7.756  8.678  24.001 0.479  -4.293 0.416  H5  A1BRQ 57 
# 
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 
A1BRQ C   O   SING N N 1  
A1BRQ O   C1  SING N N 2  
A1BRQ C1  C2  DOUB Y N 3  
A1BRQ C2  C3  SING Y N 4  
A1BRQ C3  C4  DOUB Y N 5  
A1BRQ C4  C5  SING Y N 6  
A1BRQ C5  C6  DOUB Y N 7  
A1BRQ C1  C6  SING Y N 8  
A1BRQ C6  C7  SING N N 9  
A1BRQ N   C7  SING N N 10 
A1BRQ C8  N   SING N N 11 
A1BRQ O1  C8  DOUB N N 12 
A1BRQ O2  C8  SING N N 13 
A1BRQ C9  O2  SING N N 14 
A1BRQ C10 C9  SING N N 15 
A1BRQ C11 C9  SING N N 16 
A1BRQ C12 C9  SING N N 17 
A1BRQ C7  C13 SING N N 18 
A1BRQ O3  C13 DOUB N N 19 
A1BRQ C13 N1  SING N N 20 
A1BRQ N1  C14 SING N N 21 
A1BRQ C14 C15 SING N N 22 
A1BRQ C15 C16 SING N N 23 
A1BRQ C16 C17 SING N N 24 
A1BRQ C17 C18 SING N N 25 
A1BRQ N2  C18 SING N N 26 
A1BRQ C18 O4  DOUB N N 27 
A1BRQ C19 C17 SING N N 28 
A1BRQ N1  C19 SING N N 29 
A1BRQ C4  H7  SING N N 30 
A1BRQ C5  H8  SING N N 31 
A1BRQ C7  H   SING N N 32 
A1BRQ C10 H10 SING N N 33 
A1BRQ C10 H12 SING N N 34 
A1BRQ C10 H11 SING N N 35 
A1BRQ C15 H21 SING N N 36 
A1BRQ C15 H22 SING N N 37 
A1BRQ C17 H1  SING N N 38 
A1BRQ N2  H26 SING N N 39 
A1BRQ N2  H25 SING N N 40 
A1BRQ C16 H23 SING N N 41 
A1BRQ C16 H24 SING N N 42 
A1BRQ C14 H20 SING N N 43 
A1BRQ C14 H19 SING N N 44 
A1BRQ C19 H27 SING N N 45 
A1BRQ C19 H28 SING N N 46 
A1BRQ N   H9  SING N N 47 
A1BRQ C12 H17 SING N N 48 
A1BRQ C12 H18 SING N N 49 
A1BRQ C12 H16 SING N N 50 
A1BRQ C11 H14 SING N N 51 
A1BRQ C11 H13 SING N N 52 
A1BRQ C11 H15 SING N N 53 
A1BRQ C   H3  SING N N 54 
A1BRQ C   H2  SING N N 55 
A1BRQ C   H4  SING N N 56 
A1BRQ C3  H6  SING N N 57 
A1BRQ C2  H5  SING N N 58 
# 
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 
A1BRQ SMILES           ACDLabs              14.52   "O=C(C(NC(=O)OC(C)(C)C)c1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                                                           
A1BRQ InChI            InChI                1.06    "InChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)22-16(14-9-5-6-10-15(14)27-4)18(25)23-11-7-8-13(12-23)17(21)24/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3,(H2,21,24)(H,22,26)/t13-,16?/m0/s1" 
A1BRQ InChIKey         InChI                1.06    AGYHXRSAXIDCES-KNVGNIICSA-N                                                                                                                                                   
A1BRQ SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                                  
A1BRQ SMILES           CACTVS               3.385   "COc1ccccc1[CH](NC(=O)OC(C)(C)C)C(=O)N2CCC[CH](C2)C(N)=O"                                                                                                                     
A1BRQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)OC(=O)N[C@@H](c1ccccc1OC)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                                 
A1BRQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)OC(=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 
A1BRQ "SYSTEMATIC NAME" ACDLabs              14.52   "tert-butyl [(1R)-2-[(3S)-3-carbamoylpiperidin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]carbamate"                              
A1BRQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{tert}-butyl ~{N}-[(1~{S})-2-[(3~{S})-3-aminocarbonylpiperidin-1-yl]-1-(2-methoxyphenyl)-2-oxidanylidene-ethyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BRQ "Create component" 2025-01-14 RCSB 
A1BRQ "Initial release"  2025-02-26 RCSB 
# 
