data_A1B5C
# 
_chem_comp.id                                    A1B5C 
_chem_comp.name                                  "(3S)-1-[(2,3-dihydro-1-benzothiophen-7-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 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                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        304.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5C 
_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        7I76 
_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 
A1B5C N1  N1  N 0 1 N N N N N N 9.780  13.833 22.272 1.590  0.934  0.292  N1  A1B5C 1  
A1B5C C4  C1  C 0 1 N N N N N N 10.774 14.578 23.050 1.951  1.314  1.665  C4  A1B5C 2  
A1B5C C5  C2  C 0 1 N N N N N N 9.020  12.840 22.776 0.298  0.890  -0.091 C5  A1B5C 3  
A1B5C C6  C3  C 0 1 N N N N N N 9.206  12.514 24.247 -0.792 1.232  0.892  C6  A1B5C 4  
A1B5C C7  C4  C 0 1 Y N N N N N 8.736  11.117 24.583 -2.134 1.105  0.218  C7  A1B5C 5  
A1B5C C8  C5  C 0 1 Y N N N N N 7.678  10.934 25.470 -2.735 2.219  -0.333 C8  A1B5C 6  
A1B5C C10 C6  C 0 1 Y N N N N N 7.814  8.549  25.223 -4.590 0.862  -1.013 C10 A1B5C 7  
A1B5C C13 C7  C 0 1 N N N N N N 10.953 8.200  23.155 -3.884 -2.535 0.611  C13 A1B5C 8  
A1B5C C15 C8  C 0 1 N N N N N N 9.685  14.271 20.879 2.664  0.610  -0.657 C15 A1B5C 9  
A1B5C O1  O1  O 0 1 N N N N N N 8.218  12.225 22.090 0.013  0.575  -1.227 O1  A1B5C 10 
A1B5C C3  C9  C 0 1 N N N N N N 12.142 14.475 22.411 2.847  0.223  2.259  C3  A1B5C 11 
A1B5C C2  C10 C 0 1 N N N N N N 12.088 14.898 20.946 4.045  -0.006 1.335  C2  A1B5C 12 
A1B5C C1  C11 C 0 1 N N S N N N 11.035 14.095 20.179 3.553  -0.475 -0.042 C1  A1B5C 13 
A1B5C C   C12 C 0 1 N N N N N N 10.913 14.591 18.748 4.738  -0.731 -0.938 C   A1B5C 14 
A1B5C O   O2  O 0 1 N N N N N N 10.629 15.766 18.503 5.863  -0.557 -0.521 O   A1B5C 15 
A1B5C N   N2  N 0 1 N N N N N N 11.131 13.693 17.801 4.546  -1.153 -2.204 N   A1B5C 16 
A1B5C C12 C13 C 0 1 Y N N N N N 9.327  9.974  24.024 -2.759 -0.131 0.148  C12 A1B5C 17 
A1B5C S   S1  S 0 1 N N N N N N 10.672 9.978  22.893 -2.249 -1.719 0.754  S   A1B5C 18 
A1B5C C14 C14 C 0 1 N N N N N N 9.641  7.599  23.641 -4.549 -1.681 -0.484 C14 A1B5C 19 
A1B5C C11 C15 C 0 1 Y N N N N N 8.875  8.692  24.336 -3.994 -0.278 -0.471 C11 A1B5C 20 
A1B5C C9  C16 C 0 1 Y N N N N N 7.221  9.665  25.787 -3.967 2.089  -0.947 C9  A1B5C 21 
A1B5C H7  H1  H 0 1 N N N N N N 10.819 14.164 24.068 2.488  2.262  1.652  H7  A1B5C 22 
A1B5C H8  H2  H 0 1 N N N N N N 10.476 15.636 23.097 1.047  1.415  2.266  H8  A1B5C 23 
A1B5C H10 H3  H 0 1 N N N N N N 10.274 12.599 24.497 -0.745 0.547  1.739  H10 A1B5C 24 
A1B5C H9  H4  H 0 1 N N N N N N 8.631  13.236 24.846 -0.656 2.255  1.243  H9  A1B5C 25 
A1B5C H11 H5  H 0 1 N N N N N N 7.206  11.796 25.918 -2.248 3.182  -0.285 H11 A1B5C 26 
A1B5C H13 H6  H 0 1 N N N N N N 7.451  7.563  25.473 -5.552 0.780  -1.496 H13 A1B5C 27 
A1B5C H15 H7  H 0 1 N N N N N N 11.258 7.724  22.211 -3.778 -3.572 0.293  H15 A1B5C 28 
A1B5C H14 H8  H 0 1 N N N N N N 11.738 8.051  23.911 -4.438 -2.469 1.547  H14 A1B5C 29 
A1B5C H19 H9  H 0 1 N N N N N N 8.925  13.669 20.359 2.231  0.243  -1.587 H19 A1B5C 30 
A1B5C H18 H10 H 0 1 N N N N N N 9.396  15.332 20.850 3.257  1.502  -0.856 H18 A1B5C 31 
A1B5C H6  H11 H 0 1 N N N N N N 12.492 13.434 22.473 3.200  0.537  3.241  H6  A1B5C 32 
A1B5C H5  H12 H 0 1 N N N N N N 12.842 15.130 22.950 2.278  -0.702 2.355  H5  A1B5C 33 
A1B5C H4  H13 H 0 1 N N N N N N 13.073 14.729 20.487 4.598  0.925  1.219  H4  A1B5C 34 
A1B5C H3  H14 H 0 1 N N N N N N 11.836 15.967 20.890 4.697  -0.765 1.767  H3  A1B5C 35 
A1B5C H   H15 H 0 1 N N N N N N 11.313 13.031 20.179 2.977  -1.393 0.071  H   A1B5C 36 
A1B5C H1  H16 H 0 1 N N N N N N 11.068 13.956 16.838 3.646  -1.292 -2.537 H1  A1B5C 37 
A1B5C H2  H17 H 0 1 N N N N N N 11.359 12.751 18.048 5.308  -1.318 -2.781 H2  A1B5C 38 
A1B5C H17 H18 H 0 1 N N N N N N 9.062  7.219  22.786 -4.355 -2.130 -1.458 H17 A1B5C 39 
A1B5C H16 H19 H 0 1 N N N N N N 9.842  6.776  24.343 -5.624 -1.647 -0.310 H16 A1B5C 40 
A1B5C H12 H20 H 0 1 N N N N N N 6.399  9.546  26.477 -4.445 2.956  -1.378 H12 A1B5C 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 
A1B5C N   C   SING N N 1  
A1B5C O   C   DOUB N N 2  
A1B5C C   C1  SING N N 3  
A1B5C C1  C2  SING N N 4  
A1B5C C2  C3  SING N N 5  
A1B5C C3  C4  SING N N 6  
A1B5C C4  N1  SING N N 7  
A1B5C N1  C5  SING N N 8  
A1B5C C5  O1  DOUB N N 9  
A1B5C C6  C5  SING N N 10 
A1B5C C7  C6  SING N N 11 
A1B5C C7  C8  SING Y N 12 
A1B5C C8  C9  DOUB Y N 13 
A1B5C C9  C10 SING Y N 14 
A1B5C C10 C11 DOUB Y N 15 
A1B5C C11 C12 SING Y N 16 
A1B5C C12 C7  DOUB Y N 17 
A1B5C S   C12 SING N N 18 
A1B5C C13 S   SING N N 19 
A1B5C C14 C13 SING N N 20 
A1B5C C11 C14 SING N N 21 
A1B5C C15 N1  SING N N 22 
A1B5C C1  C15 SING N N 23 
A1B5C C4  H7  SING N N 24 
A1B5C C4  H8  SING N N 25 
A1B5C C6  H10 SING N N 26 
A1B5C C6  H9  SING N N 27 
A1B5C C8  H11 SING N N 28 
A1B5C C10 H13 SING N N 29 
A1B5C C13 H15 SING N N 30 
A1B5C C13 H14 SING N N 31 
A1B5C C15 H19 SING N N 32 
A1B5C C15 H18 SING N N 33 
A1B5C C3  H6  SING N N 34 
A1B5C C3  H5  SING N N 35 
A1B5C C2  H4  SING N N 36 
A1B5C C2  H3  SING N N 37 
A1B5C C1  H   SING N N 38 
A1B5C N   H1  SING N N 39 
A1B5C N   H2  SING N N 40 
A1B5C C14 H17 SING N N 41 
A1B5C C14 H16 SING N N 42 
A1B5C C9  H12 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 
A1B5C SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cccc2CCSc12"                                                                                            
A1B5C InChI            InChI                1.06    "InChI=1S/C16H20N2O2S/c17-16(20)13-5-2-7-18(10-13)14(19)9-12-4-1-3-11-6-8-21-15(11)12/h1,3-4,13H,2,5-10H2,(H2,17,20)/t13-/m0/s1" 
A1B5C InChIKey         InChI                1.06    MYWVCJKERPOZPN-ZDUSSCGKSA-N                                                                                                      
A1B5C SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3CCSc23"                                                                                        
A1B5C SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3CCSc23"                                                                                         
A1B5C SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)CC(=O)N3CCC[C@@H](C3)C(=O)N)SCC2"                                                                                   
A1B5C SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)CC(=O)N3CCCC(C3)C(=O)N)SCC2"                                                                                        
# 
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 
A1B5C "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2,3-dihydro-1-benzothiophen-7-yl)acetyl]piperidine-3-carboxamide"        
A1B5C "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2,3-dihydro-1-benzothiophen-7-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 
A1B5C "Create component" 2025-03-24 RCSB 
A1B5C "Initial release"  2025-04-02 RCSB 
# 
