data_A1BN8
# 
_chem_comp.id                                    A1BN8 
_chem_comp.name                                  "(3S)-1-[(1-benzothiophen-3-yl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 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                        288.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BN8 
_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        7HZC 
_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 
A1BN8 N1  N1  N 0 1 N N N N N N 10.732 13.716 22.550 -0.947 -1.058 0.705  N1  A1BN8 1  
A1BN8 C4  C1  C 0 1 N N N N N N 11.914 13.995 23.141 -1.384 -2.131 0.045  C4  A1BN8 2  
A1BN8 C5  C2  C 0 1 N N N N N N 9.635  13.221 23.356 0.254  -1.203 1.532  C5  A1BN8 3  
A1BN8 C6  C3  C 0 1 Y N N N N N 9.552  11.717 23.460 1.474  -0.898 0.703  C6  A1BN8 4  
A1BN8 C7  C4  C 0 1 Y N N N N N 10.311 10.891 22.687 2.231  -1.842 0.180  C7  A1BN8 5  
A1BN8 C8  C5  C 0 1 Y N N N N N 8.812  9.585  24.164 3.060  0.484  -0.372 C8  A1BN8 6  
A1BN8 C10 C6  C 0 1 Y N N N N N 7.152  9.152  25.839 3.036  2.888  -0.344 C10 A1BN8 7  
A1BN8 C13 C7  C 0 1 Y N N N N N 8.678  10.978 24.347 1.904  0.461  0.414  C13 A1BN8 8  
A1BN8 O1  O1  O 0 1 N N N N N N 12.085 13.881 24.353 -0.744 -3.158 0.131  O1  A1BN8 9  
A1BN8 C3  C8  C 0 1 N N N N N N 13.040 14.489 22.258 -2.627 -2.137 -0.798 C3  A1BN8 10 
A1BN8 C2  C9  C 0 1 N N N N N N 12.626 14.976 20.866 -3.035 -0.700 -1.133 C2  A1BN8 11 
A1BN8 C14 C10 C 0 1 N N N N N N 10.376 13.944 21.142 -1.586 0.251  0.651  C14 A1BN8 12 
A1BN8 C1  C11 C 0 1 N N S N N N 11.627 13.986 20.259 -3.030 0.120  0.162  C1  A1BN8 13 
A1BN8 C   C12 C 0 1 N N N N N N 11.291 14.326 18.815 -3.599 1.490  -0.104 C   A1BN8 14 
A1BN8 O   O2  O 0 1 N N N N N N 11.524 13.519 17.897 -2.922 2.477  0.095  O   A1BN8 15 
A1BN8 N   N2  N 0 1 N N N N N N 10.659 15.476 18.624 -4.859 1.619  -0.564 N   A1BN8 16 
A1BN8 S   S1  S 0 1 Y N N N N N 10.015 9.214  22.972 3.569  -1.162 -0.726 S   A1BN8 17 
A1BN8 C12 C13 C 0 1 Y N N N N N 7.770  11.408 25.329 1.327  1.686  0.812  C12 A1BN8 18 
A1BN8 C11 C14 C 0 1 Y N N N N N 7.022  10.503 26.060 1.888  2.868  0.436  C11 A1BN8 19 
A1BN8 C9  C15 C 0 1 Y N N N N N 8.048  8.678  24.896 3.619  1.709  -0.748 C9  A1BN8 20 
A1BN8 H7  H1  H 0 1 N N N N N N 9.746  13.628 24.372 0.202  -0.510 2.372  H7  A1BN8 21 
A1BN8 H8  H2  H 0 1 N N N N N N 8.695  13.586 22.915 0.315  -2.224 1.907  H8  A1BN8 22 
A1BN8 H9  H3  H 0 1 N N N N N N 11.029 11.251 21.965 2.049  -2.900 0.295  H9  A1BN8 23 
A1BN8 H11 H4  H 0 1 N N N N N N 6.551  8.456  26.405 3.472  3.832  -0.636 H11 A1BN8 24 
A1BN8 H6  H5  H 0 1 N N N N N N 13.755 13.663 22.129 -2.436 -2.683 -1.722 H6  A1BN8 25 
A1BN8 H5  H6  H 0 1 N N N N N N 13.534 15.325 22.776 -3.434 -2.623 -0.250 H5  A1BN8 26 
A1BN8 H4  H7  H 0 1 N N N N N N 13.515 15.043 20.221 -2.325 -0.272 -1.841 H4  A1BN8 27 
A1BN8 H3  H8  H 0 1 N N N N N N 12.157 15.967 20.948 -4.035 -0.694 -1.568 H3  A1BN8 28 
A1BN8 H15 H9  H 0 1 N N N N N N 9.722  13.129 20.800 -1.586 0.693  1.647  H15 A1BN8 29 
A1BN8 H14 H10 H 0 1 N N N N N N 9.843  14.902 21.056 -1.028 0.896  -0.029 H14 A1BN8 30 
A1BN8 H   H11 H 0 1 N N N N N N 12.087 12.987 20.276 -3.631 -0.387 0.918  H   A1BN8 31 
A1BN8 H1  H12 H 0 1 N N N N N N 10.346 15.728 17.709 -5.400 0.830  -0.724 H1  A1BN8 32 
A1BN8 H2  H13 H 0 1 N N N N N N 10.496 16.091 19.395 -5.225 2.501  -0.736 H2  A1BN8 33 
A1BN8 H13 H14 H 0 1 N N N N N N 7.654  12.465 25.517 0.434  1.686  1.419  H13 A1BN8 34 
A1BN8 H12 H15 H 0 1 N N N N N N 6.331  10.860 26.809 1.437  3.798  0.748  H12 A1BN8 35 
A1BN8 H10 H16 H 0 1 N N N N N N 8.154  7.616  24.729 4.512  1.730  -1.355 H10 A1BN8 36 
# 
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 
A1BN8 N   C   SING N N 1  
A1BN8 O   C   DOUB N N 2  
A1BN8 C   C1  SING N N 3  
A1BN8 C1  C2  SING N N 4  
A1BN8 C2  C3  SING N N 5  
A1BN8 C3  C4  SING N N 6  
A1BN8 C4  O1  DOUB N N 7  
A1BN8 N1  C4  SING N N 8  
A1BN8 C5  N1  SING N N 9  
A1BN8 C6  C5  SING N N 10 
A1BN8 C6  C7  DOUB Y N 11 
A1BN8 C7  S   SING Y N 12 
A1BN8 S   C8  SING Y N 13 
A1BN8 C8  C9  DOUB Y N 14 
A1BN8 C9  C10 SING Y N 15 
A1BN8 C10 C11 DOUB Y N 16 
A1BN8 C11 C12 SING Y N 17 
A1BN8 C12 C13 DOUB Y N 18 
A1BN8 C13 C6  SING Y N 19 
A1BN8 C8  C13 SING Y N 20 
A1BN8 C14 N1  SING N N 21 
A1BN8 C1  C14 SING N N 22 
A1BN8 C5  H7  SING N N 23 
A1BN8 C5  H8  SING N N 24 
A1BN8 C7  H9  SING N N 25 
A1BN8 C10 H11 SING N N 26 
A1BN8 C3  H6  SING N N 27 
A1BN8 C3  H5  SING N N 28 
A1BN8 C2  H4  SING N N 29 
A1BN8 C2  H3  SING N N 30 
A1BN8 C14 H15 SING N N 31 
A1BN8 C14 H14 SING N N 32 
A1BN8 C1  H   SING N N 33 
A1BN8 N   H1  SING N N 34 
A1BN8 N   H2  SING N N 35 
A1BN8 C12 H13 SING N N 36 
A1BN8 C11 H12 SING N N 37 
A1BN8 C9  H10 SING N N 38 
# 
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 
A1BN8 SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)Cc1csc2ccccc21"                                                                                       
A1BN8 InChI            InChI                1.06    "InChI=1S/C15H16N2O2S/c16-15(19)10-5-6-14(18)17(7-10)8-11-9-20-13-4-2-1-3-12(11)13/h1-4,9-10H,5-8H2,(H2,16,19)/t10-/m0/s1" 
A1BN8 InChIKey         InChI                1.06    YMUMSINAPOHSTF-JTQLQIEISA-N                                                                                                
A1BN8 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2csc3ccccc23"                                                                                   
A1BN8 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2csc3ccccc23"                                                                                    
A1BN8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(cs2)CN3C[C@H](CCC3=O)C(=O)N"                                                                                 
A1BN8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(cs2)CN3CC(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 
A1BN8 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1-benzothiophen-3-yl)methyl]-6-oxopiperidine-3-carboxamide"             
A1BN8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(1-benzothiophen-3-ylmethyl)-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 
A1BN8 "Create component" 2025-01-10 RCSB 
A1BN8 "Initial release"  2025-02-26 RCSB 
# 
