data_A1BPK
# 
_chem_comp.id                                    A1BPK 
_chem_comp.name                                  "(3S)-1-[(2,3-dihydro-1H-inden-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N2 O2" 
_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                        286.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPK 
_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        7HY9 
_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 
A1BPK N1  N1  N 0 1 N N N N N N 10.538 13.789 22.665 1.400  0.913  0.081  N1  A1BPK 1  
A1BPK C4  C1  C 0 1 N N N N N N 11.617 14.674 23.129 1.759  1.657  1.296  C4  A1BPK 2  
A1BPK C5  C2  C 0 1 N N N N N N 9.968  12.968 23.572 0.108  0.724  -0.251 C5  A1BPK 3  
A1BPK C6  C3  C 0 1 N N N N N N 8.590  12.416 23.272 -0.985 1.279  0.626  C6  A1BPK 4  
A1BPK C7  C4  C 0 1 Y N N N N N 8.357  11.176 24.103 -2.328 0.932  0.036  C7  A1BPK 5  
A1BPK C8  C5  C 0 1 Y N N N N N 7.425  11.154 25.143 -2.976 1.839  -0.780 C8  A1BPK 6  
A1BPK C10 C6  C 0 1 Y N N N N N 7.736  8.783  25.393 -4.787 0.299  -1.046 C10 A1BPK 7  
A1BPK C13 C7  C 0 1 N N N N N N 10.236 9.825  22.889 -2.406 -1.449 1.155  C13 A1BPK 8  
A1BPK C15 C8  C 0 1 N N N N N N 9.426  7.666  23.727 -4.551 -1.999 0.216  C15 A1BPK 9  
A1BPK O1  O1  O 0 1 N N N N N N 10.517 12.685 24.629 -0.176 0.108  -1.257 O1  A1BPK 10 
A1BPK C3  C9  C 0 1 N N N N N N 12.786 14.598 22.197 2.702  0.795  2.141  C3  A1BPK 11 
A1BPK C2  C10 C 0 1 N N N N N N 12.351 15.005 20.800 3.899  0.368  1.288  C2  A1BPK 12 
A1BPK C16 C11 C 0 1 N N N N N N 10.076 13.991 21.285 2.476  0.384  -0.768 C16 A1BPK 13 
A1BPK C1  C12 C 0 1 N N S N N N 11.240 14.082 20.286 3.411  -0.469 0.104  C1  A1BPK 14 
A1BPK C   C13 C 0 1 N N N N N N 10.819 14.518 18.893 4.593  -0.915 -0.718 C   A1BPK 15 
A1BPK O   O2  O 0 1 N N N N N N 10.345 15.640 18.693 5.716  -0.596 -0.388 O   A1BPK 16 
A1BPK N   N2  N 0 1 N N N N N N 11.098 13.674 17.917 4.403  -1.670 -1.818 N   A1BPK 17 
A1BPK C12 C14 C 0 1 Y N N N N N 9.033  9.996  23.777 -2.905 -0.297 0.310  C12 A1BPK 18 
A1BPK C14 C15 C 0 1 N N N N N N 10.594 8.344  23.030 -3.651 -2.320 1.426  C14 A1BPK 19 
A1BPK C11 C16 C 0 1 Y N N N N N 8.693  8.805  24.384 -4.136 -0.614 -0.232 C11 A1BPK 20 
A1BPK C9  C17 C 0 1 Y N N N N N 7.123  9.964  25.792 -4.207 1.521  -1.322 C9  A1BPK 21 
A1BPK H7  H1  H 0 1 N N N N N N 11.934 14.363 24.135 2.261  2.585  1.021  H7  A1BPK 22 
A1BPK H8  H2  H 0 1 N N N N N N 11.247 15.709 23.164 0.858  1.883  1.866  H8  A1BPK 23 
A1BPK H9  H3  H 0 1 N N N N N N 7.830  13.172 23.519 -0.904 0.847  1.624  H9  A1BPK 24 
A1BPK H10 H4  H 0 1 N N N N N N 8.521  12.161 22.204 -0.885 2.362  0.690  H10 A1BPK 25 
A1BPK H11 H5  H 0 1 N N N N N N 6.936  12.069 25.444 -2.521 2.794  -0.994 H11 A1BPK 26 
A1BPK H13 H6  H 0 1 N N N N N N 7.470  7.849  25.866 -5.749 0.052  -1.470 H13 A1BPK 27 
A1BPK H15 H7  H 0 1 N N N N N N 9.989  10.070 21.845 -1.656 -2.021 0.610  H15 A1BPK 28 
A1BPK H14 H8  H 0 1 N N N N N N 11.066 10.462 23.229 -1.991 -1.078 2.092  H14 A1BPK 29 
A1BPK H19 H9  H 0 1 N N N N N N 8.780  7.151  23.000 -4.379 -2.718 -0.586 H19 A1BPK 30 
A1BPK H18 H10 H 0 1 N N N N N N 9.782  6.944  24.477 -5.600 -2.008 0.512  H18 A1BPK 31 
A1BPK H6  H11 H 0 1 N N N N N N 13.170 13.568 22.175 3.053  1.371  2.998  H6  A1BPK 32 
A1BPK H5  H12 H 0 1 N N N N N N 13.578 15.277 22.546 2.171  -0.090 2.491  H5  A1BPK 33 
A1BPK H4  H13 H 0 1 N N N N N N 13.214 14.943 20.121 4.416  1.254  0.919  H4  A1BPK 34 
A1BPK H3  H14 H 0 1 N N N N N N 11.978 16.039 20.825 4.584  -0.225 1.894  H3  A1BPK 35 
A1BPK H21 H15 H 0 1 N N N N N N 9.432  13.146 21.001 2.048  -0.232 -1.558 H21 A1BPK 36 
A1BPK H20 H16 H 0 1 N N N N N N 9.497  14.925 21.239 3.033  1.210  -1.209 H20 A1BPK 37 
A1BPK H   H17 H 0 1 N N N N N N 11.671 13.074 20.198 2.873  -1.342 0.472  H   A1BPK 38 
A1BPK H1  H18 H 0 1 N N N N N N 10.926 13.934 16.967 3.505  -1.925 -2.082 H1  A1BPK 39 
A1BPK H2  H19 H 0 1 N N N N N N 11.481 12.775 18.128 5.163  -1.957 -2.347 H2  A1BPK 40 
A1BPK H17 H20 H 0 1 N N N N N N 10.751 7.898  22.037 -3.387 -3.378 1.442  H17 A1BPK 41 
A1BPK H16 H21 H 0 1 N N N N N N 11.508 8.232  23.631 -4.134 -2.026 2.357  H16 A1BPK 42 
A1BPK H12 H22 H 0 1 N N N N N N 6.413  9.957  26.606 -4.715 2.229  -1.960 H12 A1BPK 43 
# 
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 
A1BPK N   C   SING N N 1  
A1BPK O   C   DOUB N N 2  
A1BPK C   C1  SING N N 3  
A1BPK C1  C2  SING N N 4  
A1BPK C2  C3  SING N N 5  
A1BPK C3  C4  SING N N 6  
A1BPK C4  N1  SING N N 7  
A1BPK N1  C5  SING N N 8  
A1BPK C5  O1  DOUB N N 9  
A1BPK C6  C5  SING N N 10 
A1BPK C7  C6  SING N N 11 
A1BPK C7  C8  DOUB Y N 12 
A1BPK C8  C9  SING Y N 13 
A1BPK C9  C10 DOUB Y N 14 
A1BPK C10 C11 SING Y N 15 
A1BPK C11 C12 DOUB Y N 16 
A1BPK C12 C7  SING Y N 17 
A1BPK C13 C12 SING N N 18 
A1BPK C14 C13 SING N N 19 
A1BPK C15 C14 SING N N 20 
A1BPK C11 C15 SING N N 21 
A1BPK C16 N1  SING N N 22 
A1BPK C1  C16 SING N N 23 
A1BPK C4  H7  SING N N 24 
A1BPK C4  H8  SING N N 25 
A1BPK C6  H9  SING N N 26 
A1BPK C6  H10 SING N N 27 
A1BPK C8  H11 SING N N 28 
A1BPK C10 H13 SING N N 29 
A1BPK C13 H15 SING N N 30 
A1BPK C13 H14 SING N N 31 
A1BPK C15 H19 SING N N 32 
A1BPK C15 H18 SING N N 33 
A1BPK C3  H6  SING N N 34 
A1BPK C3  H5  SING N N 35 
A1BPK C2  H4  SING N N 36 
A1BPK C2  H3  SING N N 37 
A1BPK C16 H21 SING N N 38 
A1BPK C16 H20 SING N N 39 
A1BPK C1  H   SING N N 40 
A1BPK N   H1  SING N N 41 
A1BPK N   H2  SING N N 42 
A1BPK C14 H17 SING N N 43 
A1BPK C14 H16 SING N N 44 
A1BPK C9  H12 SING N N 45 
# 
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 
A1BPK SMILES           ACDLabs              14.52   "O=C(Cc1cccc2CCCc21)N1CCCC(C1)C(N)=O"                                                                                               
A1BPK InChI            InChI                1.06    "InChI=1S/C17H22N2O2/c18-17(21)14-7-3-9-19(11-14)16(20)10-13-6-1-4-12-5-2-8-15(12)13/h1,4,6,14H,2-3,5,7-11H2,(H2,18,21)/t14-/m0/s1" 
A1BPK InChIKey         InChI                1.06    HYRQJBRGWDRDDU-AWEZNQCLSA-N                                                                                                         
A1BPK SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3CCCc23"                                                                                           
A1BPK SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3CCCc23"                                                                                            
A1BPK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)CC(=O)N3CCC[C@@H](C3)C(=O)N)CCC2"                                                                                      
A1BPK SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)CC(=O)N3CCCC(C3)C(=O)N)CCC2"                                                                                           
# 
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 
A1BPK "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2,3-dihydro-1H-inden-4-yl)acetyl]piperidine-3-carboxamide"           
A1BPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2,3-dihydro-1~{H}-inden-4-yl)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 
A1BPK "Create component" 2025-01-13 RCSB 
A1BPK "Initial release"  2025-02-26 RCSB 
# 
