data_A1BRT
# 
_chem_comp.id                                    A1BRT 
_chem_comp.name                                  "(3S)-1-[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        288.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRT 
_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        7HXW 
_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 
A1BRT N1  N1  N 0 1 N N N N N N 4.886  15.000 20.317 4.166  2.694  0.338  N1  A1BRT 1  
A1BRT C4  C1  C 0 1 Y N N N N N 6.892  13.245 25.313 -1.786 -1.698 1.161  C4  A1BRT 2  
A1BRT C5  C2  C 0 1 Y N N N N N 7.781  13.955 24.517 -1.348 -1.142 -0.030 C5  A1BRT 3  
A1BRT C6  C3  C 0 1 Y N N N N N 8.641  13.289 23.656 -2.007 -0.051 -0.563 C6  A1BRT 4  
A1BRT C7  C4  C 0 1 N N N N N N 9.475  14.252 22.856 -1.342 0.367  -1.857 C7  A1BRT 5  
A1BRT C8  C5  C 0 1 N N N N N N 9.188  15.612 23.522 -0.484 -0.844 -2.280 C8  A1BRT 6  
A1BRT C10 C6  C 0 1 N N N N N N 6.038  15.566 22.921 1.273  0.393  -0.291 C10 A1BRT 7  
A1BRT C13 C7  C 0 1 N N N N N N 4.337  17.373 23.149 3.338  -0.126 0.997  C13 A1BRT 8  
A1BRT C15 C8  C 0 1 N N N N N N 6.351  17.230 24.780 1.964  -1.953 0.029  C15 A1BRT 9  
A1BRT O2  O1  O 0 1 N N N N N N 6.988  17.643 25.743 1.668  -3.126 -0.050 O2  A1BRT 10 
A1BRT C14 C9  C 0 1 N N N N N N 5.089  17.937 24.358 3.318  -1.596 0.572  C14 A1BRT 11 
A1BRT C11 C10 C 0 1 N N S N N N 5.189  16.570 22.141 2.761  0.717  -0.147 C11 A1BRT 12 
A1BRT C12 C11 C 0 1 N N N N N N 4.312  15.614 21.347 2.932  2.181  0.168  C12 A1BRT 13 
A1BRT O1  O2  O 0 1 N N N N N N 3.151  15.379 21.693 1.958  2.897  0.267  O1  A1BRT 14 
A1BRT N   N2  N 0 1 N N N N N N 6.758  16.154 24.056 1.071  -1.048 -0.372 N   A1BRT 15 
A1BRT C9  C12 C 0 1 N N R N N N 7.983  15.449 24.462 -0.195 -1.533 -0.929 C9  A1BRT 16 
A1BRT C3  C13 C 0 1 Y N N N N N 6.862  11.863 25.230 -2.882 -1.171 1.816  C3  A1BRT 17 
A1BRT C2  C14 C 0 1 Y N N N N N 7.707  11.184 24.357 -3.548 -0.083 1.283  C2  A1BRT 18 
A1BRT C1  C15 C 0 1 Y N N N N N 8.625  11.893 23.588 -3.106 0.484  0.098  C1  A1BRT 19 
A1BRT O   O3  O 0 1 N N N N N N 9.623  11.329 22.834 -3.759 1.554  -0.426 O   A1BRT 20 
A1BRT C   C16 C 0 1 N N N N N N 9.597  9.923  22.646 -4.891 2.041  0.296  C   A1BRT 21 
A1BRT H15 H1  H 0 1 N N N N N N 4.374  14.320 19.792 4.945  2.121  0.259  H15 A1BRT 22 
A1BRT H14 H2  H 0 1 N N N N N N 5.830  15.218 20.068 4.277  3.637  0.537  H14 A1BRT 23 
A1BRT H7  H3  H 0 1 N N N N N N 6.231  13.765 25.990 -1.271 -2.551 1.577  H7  A1BRT 24 
A1BRT H8  H4  H 0 1 N N N N N N 10.543 13.998 22.924 -2.093 0.582  -2.616 H8  A1BRT 25 
A1BRT H9  H5  H 0 1 N N N N N N 9.166  14.258 21.800 -0.709 1.239  -1.692 H9  A1BRT 26 
A1BRT H10 H6  H 0 1 N N N N N N 10.067 15.936 24.098 -1.046 -1.506 -2.939 H10 A1BRT 27 
A1BRT H11 H7  H 0 1 N N N N N N 8.958  16.362 22.751 0.441  -0.518 -2.754 H11 A1BRT 28 
A1BRT H13 H8  H 0 1 N N N N N N 6.775  15.127 22.233 0.734  0.785  0.571  H13 A1BRT 29 
A1BRT H12 H9  H 0 1 N N N N N N 5.376  14.775 23.303 0.890  0.860  -1.198 H12 A1BRT 30 
A1BRT H16 H10 H 0 1 N N N N N N 3.883  18.218 22.610 2.731  0.006  1.893  H16 A1BRT 31 
A1BRT H17 H11 H 0 1 N N N N N N 3.544  16.709 23.524 4.364  0.183  1.200  H17 A1BRT 32 
A1BRT H19 H12 H 0 1 N N N N N N 5.356  18.978 24.124 4.072  -1.762 -0.197 H19 A1BRT 33 
A1BRT H18 H13 H 0 1 N N N N N N 4.398  17.919 25.214 3.539  -2.225 1.435  H18 A1BRT 34 
A1BRT H1  H14 H 0 1 N N N N N N 5.796  17.222 21.496 3.279  0.477  -1.075 H1  A1BRT 35 
A1BRT H   H15 H 0 1 N N N N N N 8.280  15.797 25.462 -0.163 -2.615 -1.055 H   A1BRT 36 
A1BRT H6  H16 H 0 1 N N N N N N 6.175  11.306 25.850 -3.219 -1.609 2.743  H6  A1BRT 37 
A1BRT H5  H17 H 0 1 N N N N N N 7.650  10.108 24.276 -4.405 0.330  1.794  H5  A1BRT 38 
A1BRT H3  H18 H 0 1 N N N N N N 10.453 9.620  22.026 -5.639 1.252  0.375  H3  A1BRT 39 
A1BRT H2  H19 H 0 1 N N N N N N 9.656  9.421  23.623 -4.581 2.349  1.295  H2  A1BRT 40 
A1BRT H4  H20 H 0 1 N N N N N N 8.661  9.638  22.144 -5.319 2.895  -0.230 H4  A1BRT 41 
# 
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 
A1BRT C   O   SING N N 1  
A1BRT O   C1  SING N N 2  
A1BRT C1  C2  DOUB Y N 3  
A1BRT C2  C3  SING Y N 4  
A1BRT C3  C4  DOUB Y N 5  
A1BRT C4  C5  SING Y N 6  
A1BRT C5  C6  DOUB Y N 7  
A1BRT C1  C6  SING Y N 8  
A1BRT C6  C7  SING N N 9  
A1BRT C7  C8  SING N N 10 
A1BRT C8  C9  SING N N 11 
A1BRT C5  C9  SING N N 12 
A1BRT C9  N   SING N N 13 
A1BRT N   C10 SING N N 14 
A1BRT C10 C11 SING N N 15 
A1BRT C12 C11 SING N N 16 
A1BRT N1  C12 SING N N 17 
A1BRT O1  C12 DOUB N N 18 
A1BRT C11 C13 SING N N 19 
A1BRT C13 C14 SING N N 20 
A1BRT C14 C15 SING N N 21 
A1BRT N   C15 SING N N 22 
A1BRT C15 O2  DOUB N N 23 
A1BRT N1  H15 SING N N 24 
A1BRT N1  H14 SING N N 25 
A1BRT C4  H7  SING N N 26 
A1BRT C7  H8  SING N N 27 
A1BRT C7  H9  SING N N 28 
A1BRT C8  H10 SING N N 29 
A1BRT C8  H11 SING N N 30 
A1BRT C10 H13 SING N N 31 
A1BRT C10 H12 SING N N 32 
A1BRT C13 H16 SING N N 33 
A1BRT C13 H17 SING N N 34 
A1BRT C14 H19 SING N N 35 
A1BRT C14 H18 SING N N 36 
A1BRT C11 H1  SING N N 37 
A1BRT C9  H   SING N N 38 
A1BRT C3  H6  SING N N 39 
A1BRT C2  H5  SING N N 40 
A1BRT C   H3  SING N N 41 
A1BRT C   H2  SING N N 42 
A1BRT C   H4  SING N N 43 
# 
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 
A1BRT SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)C1CCc2c1cccc2OC"                                                                                                 
A1BRT InChI            InChI                1.06    "InChI=1S/C16H20N2O3/c1-21-14-4-2-3-11-12(14)6-7-13(11)18-9-10(16(17)20)5-8-15(18)19/h2-4,10,13H,5-9H2,1H3,(H2,17,20)/t10-,13-/m0/s1" 
A1BRT InChIKey         InChI                1.06    YWUUMOAJEOWLGU-GWCFXTLKSA-N                                                                                                           
A1BRT SMILES_CANONICAL CACTVS               3.385   "COc1cccc2[C@@H](CCc12)N3C[C@H](CCC3=O)C(N)=O"                                                                                        
A1BRT SMILES           CACTVS               3.385   "COc1cccc2[CH](CCc12)N3C[CH](CCC3=O)C(N)=O"                                                                                           
A1BRT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc2c1CC[C@H]2N3C[C@H](CCC3=O)C(=O)N"                                                                                           
A1BRT SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc2c1CCC2N3CC(CCC3=O)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 
A1BRT "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]-6-oxopiperidine-3-carboxamide"                     
A1BRT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(1~{R})-4-methoxy-2,3-dihydro-1~{H}-inden-1-yl]-6-oxidanylidene-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 
A1BRT "Create component" 2025-01-14 RCSB 
A1BRT "Initial release"  2025-02-26 RCSB 
# 
