data_A1B3Q
# 
_chem_comp.id                                    A1B3Q 
_chem_comp.name                                  "(3S)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 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                     2025-03-21 
_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                        290.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3Q 
_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        7I59 
_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 
A1B3Q N1  N1  N 0 1 N N N N N N 25.595 13.891 10.686 1.101  0.449  -0.020 N1  A1B3Q 1  
A1B3Q C4  C1  C 0 1 N N N N N N 24.626 14.536 9.780  1.353  1.699  0.709  C4  A1B3Q 2  
A1B3Q C5  C2  C 0 1 N N N N N N 26.461 12.913 10.337 -0.131 -0.099 -0.038 C5  A1B3Q 3  
A1B3Q C6  C3  C 0 1 N N S N N N 26.349 12.302 8.942  -1.265 0.572  0.694  C6  A1B3Q 4  
A1B3Q C7  C4  C 0 1 N N N N N N 27.697 12.313 8.200  -1.498 1.973  0.095  C7  A1B3Q 5  
A1B3Q C8  C5  C 0 1 Y N N N N N 26.763 9.949  8.366  -3.412 0.144  -0.405 C8  A1B3Q 6  
A1B3Q C10 C6  C 0 1 Y N N N N N 25.558 8.092  9.288  -4.890 -1.673 0.115  C10 A1B3Q 7  
A1B3Q C13 C7  C 0 1 Y N N N N N 26.026 10.836 9.153  -2.509 -0.271 0.566  C13 A1B3Q 8  
A1B3Q O1  O1  O 0 1 N N N N N N 27.300 12.494 11.118 -0.326 -1.132 -0.643 O1  A1B3Q 9  
A1B3Q C3  C8  C 0 1 N N N N N N 23.207 14.419 10.320 2.522  1.480  1.674  C3  A1B3Q 10 
A1B3Q C2  C9  C 0 1 N N N N N N 23.137 14.902 11.773 3.729  0.951  0.896  C2  A1B3Q 11 
A1B3Q C14 C10 C 0 1 N N N N N N 25.548 14.382 12.066 2.215  -0.191 -0.733 C14 A1B3Q 12 
A1B3Q C1  C11 C 0 1 N N S N N N 24.154 14.152 12.652 3.375  -0.392 0.253  C1  A1B3Q 13 
A1B3Q C   C12 C 0 1 N N N N N N 24.121 14.630 14.094 4.575  -0.927 -0.487 C   A1B3Q 14 
A1B3Q O   O2  O 0 1 N N N N N N 24.492 15.763 14.395 4.509  -1.133 -1.680 O   A1B3Q 15 
A1B3Q N   N2  N 0 1 N N N N N N 23.719 13.745 14.991 5.720  -1.176 0.178  N   A1B3Q 16 
A1B3Q S   S1  S 0 1 N N N N N N 28.021 10.720 7.409  -2.766 1.606  -1.176 S   A1B3Q 17 
A1B3Q C12 C13 C 0 1 Y N N N N N 25.035 10.327 9.990  -2.830 -1.407 1.311  C12 A1B3Q 18 
A1B3Q C11 C14 C 0 1 Y N N N N N 24.798 8.964  10.049 -4.003 -2.095 1.087  C11 A1B3Q 19 
A1B3Q C9  C15 C 0 1 Y N N N N N 26.541 8.576  8.438  -4.591 -0.551 -0.632 C9  A1B3Q 20 
A1B3Q H9  H1  H 0 1 N N N N N N 24.677 14.049 8.795  1.606  2.489  0.002  H9  A1B3Q 21 
A1B3Q H8  H2  H 0 1 N N N N N N 24.884 15.600 9.677  0.462  1.982  1.269  H8  A1B3Q 22 
A1B3Q H1  H3  H 0 1 N N N N N N 25.569 12.803 8.350  -1.005 0.670  1.748  H1  A1B3Q 23 
A1B3Q H11 H4  H 0 1 N N N N N N 27.676 13.098 7.430  -1.884 2.662  0.847  H11 A1B3Q 24 
A1B3Q H10 H5  H 0 1 N N N N N N 28.501 12.526 8.920  -0.587 2.362  -0.360 H10 A1B3Q 25 
A1B3Q H13 H6  H 0 1 N N N N N N 25.384 7.028  9.357  -5.807 -2.216 -0.060 H13 A1B3Q 26 
A1B3Q H7  H7  H 0 1 N N N N N N 22.889 13.367 10.274 2.783  2.425  2.151  H7  A1B3Q 27 
A1B3Q H6  H8  H 0 1 N N N N N N 22.534 15.033 9.703  2.234  0.756  2.436  H6  A1B3Q 28 
A1B3Q H5  H9  H 0 1 N N N N N N 22.124 14.724 12.163 4.001  1.666  0.118  H5  A1B3Q 29 
A1B3Q H4  H10 H 0 1 N N N N N N 23.358 15.979 11.805 4.570  0.818  1.576  H4  A1B3Q 30 
A1B3Q H17 H11 H 0 1 N N N N N N 26.292 13.842 12.671 1.893  -1.157 -1.123 H17 A1B3Q 31 
A1B3Q H16 H12 H 0 1 N N N N N N 25.776 15.458 12.078 2.535  0.447  -1.557 H16 A1B3Q 32 
A1B3Q H   H13 H 0 1 N N N N N N 23.926 13.076 12.623 3.079  -1.099 1.028  H   A1B3Q 33 
A1B3Q H3  H14 H 0 1 N N N N N N 23.708 13.986 15.961 5.773  -1.011 1.133  H3  A1B3Q 34 
A1B3Q H2  H15 H 0 1 N N N N N N 23.426 12.835 14.699 6.492  -1.521 -0.298 H2  A1B3Q 35 
A1B3Q H15 H16 H 0 1 N N N N N N 24.448 11.000 10.597 -2.149 -1.751 2.075  H15 A1B3Q 36 
A1B3Q H14 H17 H 0 1 N N N N N N 24.018 8.580  10.690 -4.231 -2.970 1.677  H14 A1B3Q 37 
A1B3Q H12 H18 H 0 1 N N N N N N 27.128 7.896  7.839  -5.278 -0.213 -1.395 H12 A1B3Q 38 
# 
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 
A1B3Q N   C   SING N N 1  
A1B3Q O   C   DOUB N N 2  
A1B3Q C   C1  SING N N 3  
A1B3Q C1  C2  SING N N 4  
A1B3Q C2  C3  SING N N 5  
A1B3Q C3  C4  SING N N 6  
A1B3Q C4  N1  SING N N 7  
A1B3Q N1  C5  SING N N 8  
A1B3Q C5  O1  DOUB N N 9  
A1B3Q C6  C5  SING N N 10 
A1B3Q C6  C7  SING N N 11 
A1B3Q C7  S   SING N N 12 
A1B3Q S   C8  SING N N 13 
A1B3Q C8  C9  DOUB Y N 14 
A1B3Q C9  C10 SING Y N 15 
A1B3Q C10 C11 DOUB Y N 16 
A1B3Q C11 C12 SING Y N 17 
A1B3Q C12 C13 DOUB Y N 18 
A1B3Q C8  C13 SING Y N 19 
A1B3Q C13 C6  SING N N 20 
A1B3Q C14 N1  SING N N 21 
A1B3Q C1  C14 SING N N 22 
A1B3Q C4  H9  SING N N 23 
A1B3Q C4  H8  SING N N 24 
A1B3Q C6  H1  SING N N 25 
A1B3Q C7  H11 SING N N 26 
A1B3Q C7  H10 SING N N 27 
A1B3Q C10 H13 SING N N 28 
A1B3Q C3  H7  SING N N 29 
A1B3Q C3  H6  SING N N 30 
A1B3Q C2  H5  SING N N 31 
A1B3Q C2  H4  SING N N 32 
A1B3Q C14 H17 SING N N 33 
A1B3Q C14 H16 SING N N 34 
A1B3Q C1  H   SING N N 35 
A1B3Q N   H3  SING N N 36 
A1B3Q N   H2  SING N N 37 
A1B3Q C12 H15 SING N N 38 
A1B3Q C11 H14 SING N N 39 
A1B3Q C9  H12 SING N N 40 
# 
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 
A1B3Q SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C1CSc2ccccc21"                                                                                                    
A1B3Q InChI            InChI                1.06    "InChI=1S/C15H18N2O2S/c16-14(18)10-4-3-7-17(8-10)15(19)12-9-20-13-6-2-1-5-11(12)13/h1-2,5-6,10,12H,3-4,7-9H2,(H2,16,18)/t10-,12-/m0/s1" 
A1B3Q InChIKey         InChI                1.06    BHNNBJPWVZNUPG-JQWIXIFHSA-N                                                                                                             
A1B3Q SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CSc3ccccc23"                                                                                            
A1B3Q SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CSc3ccccc23"                                                                                              
A1B3Q SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)[C@H](CS2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                       
A1B3Q SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C(CS2)C(=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 
A1B3Q "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidine-3-carboxamide"          
A1B3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(3~{S})-2,3-dihydro-1-benzothiophen-3-yl]carbonyl]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 
A1B3Q "Create component" 2025-03-21 RCSB 
A1B3Q "Initial release"  2025-04-02 RCSB 
# 
