data_A1BOS
# 
_chem_comp.id                                    A1BOS 
_chem_comp.name                                  "(3S)-1-[(1-benzothiophen-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        302.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOS 
_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        7HY6 
_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 
A1BOS N1  N1  N 0 1 N N N N N N 10.948 13.364 22.213 1.695  0.953  0.103  N1  A1BOS 1  
A1BOS C4  C1  C 0 1 N N N N N N 12.404 13.524 22.356 2.095  1.650  1.333  C4  A1BOS 2  
A1BOS C5  C2  C 0 1 N N N N N N 10.243 12.946 23.283 0.394  0.842  -0.232 C5  A1BOS 3  
A1BOS C6  C3  C 0 1 N N N N N N 8.771  12.644 23.089 -0.666 1.437  0.659  C6  A1BOS 4  
A1BOS C7  C4  C 0 1 Y N N N N N 8.474  11.311 23.727 -2.026 1.177  0.063  C7  A1BOS 5  
A1BOS C8  C5  C 0 1 Y N N N N N 7.575  11.199 24.792 -2.612 2.122  -0.721 C8  A1BOS 6  
A1BOS C10 C6  C 0 1 Y N N N N N 8.016  8.836  25.000 -4.527 0.719  -1.043 C10 A1BOS 7  
A1BOS C13 C7  C 0 1 Y N N N N N 10.154 10.018 22.266 -2.236 -1.183 1.110  C13 A1BOS 8  
A1BOS C15 C8  C 0 1 N N N N N N 10.386 13.687 20.894 2.741  0.384  -0.759 C15 A1BOS 9  
A1BOS O1  O1  O 0 1 N N N N N N 10.778 12.696 24.355 0.077  0.265  -1.250 O1  A1BOS 10 
A1BOS C3  C9  C 0 1 N N N N N N 12.833 14.887 21.894 2.989  0.719  2.159  C3  A1BOS 11 
A1BOS C2  C10 C 0 1 N N N N N N 12.305 15.198 20.496 4.160  0.246  1.295  C2  A1BOS 12 
A1BOS C1  C11 C 0 1 N N S N N N 11.499 14.044 19.896 3.629  -0.535 0.086  C1  A1BOS 13 
A1BOS C   C12 C 0 1 N N N N N N 11.063 14.404 18.487 4.787  -1.026 -0.744 C   A1BOS 14 
A1BOS O   O2  O 0 1 N N N N N N 10.440 15.447 18.259 5.925  -0.779 -0.404 O   A1BOS 15 
A1BOS N   N2  N 0 1 N N N N N N 11.472 13.585 17.532 4.559  -1.741 -1.863 N   A1BOS 16 
A1BOS C14 C13 C 0 1 Y N N N N N 9.170  10.160 23.307 -2.680 -0.048 0.317  C14 A1BOS 17 
A1BOS C12 C14 C 0 1 Y N N N N N 10.616 8.759  22.160 -3.082 -2.193 1.156  C12 A1BOS 18 
A1BOS S   S1  S 0 1 Y N N N N N 9.903  7.669  23.286 -4.530 -1.857 0.227  S   A1BOS 19 
A1BOS C11 C15 C 0 1 Y N N N N N 8.931  8.944  23.957 -3.940 -0.269 -0.245 C11 A1BOS 20 
A1BOS C9  C16 C 0 1 Y N N N N N 7.346  9.976  25.418 -3.865 1.901  -1.278 C9  A1BOS 21 
A1BOS H8  H1  H 0 1 N N N N N N 12.913 12.760 21.750 2.646  2.555  1.078  H8  A1BOS 22 
A1BOS H7  H2  H 0 1 N N N N N N 12.680 13.397 23.413 1.207  1.913  1.909  H7  A1BOS 23 
A1BOS H9  H3  H 0 1 N N N N N N 8.164  13.428 23.566 -0.609 0.979  1.646  H9  A1BOS 24 
A1BOS H10 H4  H 0 1 N N N N N N 8.538  12.602 22.015 -0.507 2.511  0.746  H10 A1BOS 25 
A1BOS H11 H5  H 0 1 N N N N N N 7.048  12.077 25.136 -2.099 3.053  -0.911 H11 A1BOS 26 
A1BOS H13 H6  H 0 1 N N N N N N 7.831  7.883  25.474 -5.502 0.553  -1.477 H13 A1BOS 27 
A1BOS H15 H7  H 0 1 N N N N N N 10.485 10.833 21.639 -1.286 -1.197 1.623  H15 A1BOS 28 
A1BOS H17 H8  H 0 1 N N N N N N 9.830  12.816 20.517 2.280  -0.190 -1.562 H17 A1BOS 29 
A1BOS H16 H9  H 0 1 N N N N N N 9.703  14.544 20.993 3.342  1.189  -1.183 H16 A1BOS 30 
A1BOS H6  H10 H 0 1 N N N N N N 13.932 14.929 21.878 3.370  1.257  3.027  H6  A1BOS 31 
A1BOS H5  H11 H 0 1 N N N N N N 12.447 15.640 22.597 2.409  -0.142 2.490  H5  A1BOS 32 
A1BOS H4  H12 H 0 1 N N N N N N 13.160 15.410 19.837 4.725  1.110  0.944  H4  A1BOS 33 
A1BOS H3  H13 H 0 1 N N N N N N 11.658 16.086 20.554 4.811  -0.397 1.888  H3  A1BOS 34 
A1BOS H   H14 H 0 1 N N N N N N 12.169 13.174 19.825 3.042  -1.385 0.431  H   A1BOS 35 
A1BOS H1  H15 H 0 1 N N N N N N 11.280 13.798 16.574 3.649  -1.939 -2.135 H1  A1BOS 36 
A1BOS H2  H16 H 0 1 N N N N N N 11.973 12.752 17.768 5.304  -2.058 -2.397 H2  A1BOS 37 
A1BOS H14 H17 H 0 1 N N N N N N 11.362 8.461  21.438 -2.907 -3.110 1.699  H14 A1BOS 38 
A1BOS H12 H18 H 0 1 N N N N N N 6.642  9.915  26.235 -4.320 2.659  -1.898 H12 A1BOS 39 
# 
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 
A1BOS N   C   SING N N 1  
A1BOS O   C   DOUB N N 2  
A1BOS C   C1  SING N N 3  
A1BOS C1  C2  SING N N 4  
A1BOS C2  C3  SING N N 5  
A1BOS C3  C4  SING N N 6  
A1BOS C4  N1  SING N N 7  
A1BOS N1  C5  SING N N 8  
A1BOS C5  O1  DOUB N N 9  
A1BOS C6  C5  SING N N 10 
A1BOS C7  C6  SING N N 11 
A1BOS C7  C8  DOUB Y N 12 
A1BOS C8  C9  SING Y N 13 
A1BOS C9  C10 DOUB Y N 14 
A1BOS C10 C11 SING Y N 15 
A1BOS C11 S   SING Y N 16 
A1BOS S   C12 SING Y N 17 
A1BOS C12 C13 DOUB Y N 18 
A1BOS C13 C14 SING Y N 19 
A1BOS C14 C7  SING Y N 20 
A1BOS C11 C14 DOUB Y N 21 
A1BOS C15 N1  SING N N 22 
A1BOS C1  C15 SING N N 23 
A1BOS C4  H8  SING N N 24 
A1BOS C4  H7  SING N N 25 
A1BOS C6  H9  SING N N 26 
A1BOS C6  H10 SING N N 27 
A1BOS C8  H11 SING N N 28 
A1BOS C10 H13 SING N N 29 
A1BOS C13 H15 SING N N 30 
A1BOS C15 H17 SING N N 31 
A1BOS C15 H16 SING N N 32 
A1BOS C3  H6  SING N N 33 
A1BOS C3  H5  SING N N 34 
A1BOS C2  H4  SING N N 35 
A1BOS C2  H3  SING N N 36 
A1BOS C1  H   SING N N 37 
A1BOS N   H1  SING N N 38 
A1BOS N   H2  SING N N 39 
A1BOS C12 H14 SING N N 40 
A1BOS C9  H12 SING N N 41 
# 
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 
A1BOS SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cccc2sccc12"                                                                                                    
A1BOS InChI            InChI                1.06    "InChI=1S/C16H18N2O2S/c17-16(20)12-4-2-7-18(10-12)15(19)9-11-3-1-5-14-13(11)6-8-21-14/h1,3,5-6,8,12H,2,4,7,9-10H2,(H2,17,20)/t12-/m0/s1" 
A1BOS InChIKey         InChI                1.06    HCUJWCCUGKJCFJ-LBPRGKRZSA-N                                                                                                              
A1BOS SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3sccc23"                                                                                                
A1BOS SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3sccc23"                                                                                                 
A1BOS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2ccsc2c1)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                             
A1BOS SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2ccsc2c1)CC(=O)N3CCCC(C3)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 
A1BOS "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1-benzothiophen-4-yl)acetyl]piperidine-3-carboxamide"        
A1BOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(1-benzothiophen-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 
A1BOS "Create component" 2025-01-10 RCSB 
A1BOS "Initial release"  2025-02-26 RCSB 
# 
