data_A1BO2
# 
_chem_comp.id                                    A1BO2 
_chem_comp.name                                  "(3S)-1-[(2-cyanothiophen-3-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 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                        277.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BO2 
_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        7HV9 
_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 
A1BO2 N1  N1  N 0 1 N N N N N N 9.961  14.185 22.399 1.142  -0.696 0.559  N1  A1BO2 1  
A1BO2 C4  C1  C 0 1 Y N N N N N 9.591  11.058 23.901 -2.579 -0.554 0.388  C4  A1BO2 2  
A1BO2 C5  C2  C 0 1 N N N N N N 9.467  12.542 24.130 -1.250 -1.256 0.275  C5  A1BO2 3  
A1BO2 C6  C3  C 0 1 N N N N N N 9.157  13.172 22.789 -0.141 -0.287 0.596  C6  A1BO2 4  
A1BO2 C7  C4  C 0 1 N N N N N N 10.996 14.834 23.221 1.477  -2.083 0.208  C7  A1BO2 5  
A1BO2 C8  C5  C 0 1 N N N N N N 12.348 14.826 22.518 2.484  -2.071 -0.947 C8  A1BO2 6  
A1BO2 C10 C6  C 0 1 N N S N N N 11.150 14.540 20.299 3.233  0.225  -0.299 C10 A1BO2 7  
A1BO2 O1  O1  O 0 1 N N N N N N 10.651 16.206 18.638 5.533  0.582  0.092  O1  A1BO2 8  
A1BO2 C11 C7  C 0 1 N N N N N N 10.999 15.043 18.873 4.426  1.076  0.053  C11 A1BO2 9  
A1BO2 N2  N2  N 0 1 N N N N N N 11.226 14.153 17.926 4.262  2.386  0.324  N2  A1BO2 10 
A1BO2 C9  C8  C 0 1 N N N N N N 12.231 15.314 21.068 3.690  -1.213 -0.557 C9  A1BO2 11 
A1BO2 C12 C9  C 0 1 N N N N N N 9.834  14.734 21.046 2.235  0.239  0.863  C12 A1BO2 12 
A1BO2 O   O2  O 0 1 N N N N N N 8.227  12.776 22.101 -0.404 0.860  0.887  O   A1BO2 13 
A1BO2 C1  C10 C 0 1 Y N N N N N 8.853  10.125 24.531 -3.133 0.172  -0.628 C1  A1BO2 14 
A1BO2 C   C11 C 0 1 N N N N N N 7.893  10.354 25.567 -2.551 0.372  -1.921 C   A1BO2 15 
A1BO2 N   N3  N 0 1 N N N N N N 7.133  10.583 26.393 -2.088 0.530  -2.946 N   A1BO2 16 
A1BO2 C3  C12 C 0 1 Y N N N N N 10.478 10.459 22.959 -3.358 -0.586 1.522  C3  A1BO2 17 
A1BO2 C2  C13 C 0 1 Y N N N N N 10.361 9.119  22.915 -4.506 0.094  1.440  C2  A1BO2 18 
A1BO2 S   S1  S 0 1 Y N N N N N 9.191  8.554  23.993 -4.677 0.822  -0.094 S   A1BO2 19 
A1BO2 H4  H1  H 0 1 N N N N N N 8.654  12.748 24.841 -1.219 -2.089 0.978  H4  A1BO2 20 
A1BO2 H3  H2  H 0 1 N N N N N N 10.411 12.943 24.527 -1.122 -1.632 -0.740 H3  A1BO2 21 
A1BO2 H6  H3  H 0 1 N N N N N N 10.699 15.875 23.414 1.917  -2.582 1.071  H6  A1BO2 22 
A1BO2 H5  H4  H 0 1 N N N N N N 11.085 14.295 24.176 0.574  -2.610 -0.100 H5  A1BO2 23 
A1BO2 H7  H5  H 0 1 N N N N N N 13.038 15.487 23.063 2.813  -3.089 -1.153 H7  A1BO2 24 
A1BO2 H8  H6  H 0 1 N N N N N N 12.745 13.800 22.519 2.012  -1.653 -1.836 H8  A1BO2 25 
A1BO2 H   H7  H 0 1 N N N N N N 11.409 13.471 20.286 2.755  0.621  -1.195 H   A1BO2 26 
A1BO2 H12 H8  H 0 1 N N N N N N 11.118 14.407 16.965 3.377  2.781  0.292  H12 A1BO2 27 
A1BO2 H11 H9  H 0 1 N N N N N N 11.506 13.224 18.169 5.030  2.934  0.550  H11 A1BO2 28 
A1BO2 H9  H10 H 0 1 N N N N N N 11.972 16.383 21.070 4.146  -1.617 0.347  H9  A1BO2 29 
A1BO2 H10 H11 H 0 1 N N N N N N 13.199 15.173 20.564 4.419  -1.222 -1.367 H10 A1BO2 30 
A1BO2 H13 H12 H 0 1 N N N N N N 9.600  15.807 21.105 1.832  1.244  0.987  H13 A1BO2 31 
A1BO2 H14 H13 H 0 1 N N N N N N 9.027  14.211 20.511 2.736  -0.071 1.780  H14 A1BO2 32 
A1BO2 H2  H14 H 0 1 N N N N N N 11.169 11.020 22.347 -3.063 -1.121 2.412  H2  A1BO2 33 
A1BO2 H1  H15 H 0 1 N N N N N N 10.945 8.482  22.268 -5.230 0.171  2.238  H1  A1BO2 34 
# 
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 
A1BO2 N   C   TRIP N N 1  
A1BO2 C   C1  SING N N 2  
A1BO2 C1  S   SING Y N 3  
A1BO2 S   C2  SING Y N 4  
A1BO2 C2  C3  DOUB Y N 5  
A1BO2 C3  C4  SING Y N 6  
A1BO2 C1  C4  DOUB Y N 7  
A1BO2 C4  C5  SING N N 8  
A1BO2 C5  C6  SING N N 9  
A1BO2 O   C6  DOUB N N 10 
A1BO2 C6  N1  SING N N 11 
A1BO2 N1  C7  SING N N 12 
A1BO2 C7  C8  SING N N 13 
A1BO2 C8  C9  SING N N 14 
A1BO2 C9  C10 SING N N 15 
A1BO2 C10 C11 SING N N 16 
A1BO2 N2  C11 SING N N 17 
A1BO2 C11 O1  DOUB N N 18 
A1BO2 C12 C10 SING N N 19 
A1BO2 N1  C12 SING N N 20 
A1BO2 C5  H4  SING N N 21 
A1BO2 C5  H3  SING N N 22 
A1BO2 C7  H6  SING N N 23 
A1BO2 C7  H5  SING N N 24 
A1BO2 C8  H7  SING N N 25 
A1BO2 C8  H8  SING N N 26 
A1BO2 C10 H   SING N N 27 
A1BO2 N2  H12 SING N N 28 
A1BO2 N2  H11 SING N N 29 
A1BO2 C9  H9  SING N N 30 
A1BO2 C9  H10 SING N N 31 
A1BO2 C12 H13 SING N N 32 
A1BO2 C12 H14 SING N N 33 
A1BO2 C3  H2  SING N N 34 
A1BO2 C2  H1  SING N N 35 
# 
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 
A1BO2 SMILES           ACDLabs              14.52   "O=C(Cc1ccsc1C#N)N1CCCC(C1)C(N)=O"                                                                                       
A1BO2 InChI            InChI                1.06    "InChI=1S/C13H15N3O2S/c14-7-11-9(3-5-19-11)6-12(17)16-4-1-2-10(8-16)13(15)18/h3,5,10H,1-2,4,6,8H2,(H2,15,18)/t10-/m0/s1" 
A1BO2 InChIKey         InChI                1.06    AQMCQXPYDBYMNV-JTQLQIEISA-N                                                                                              
A1BO2 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccsc2C#N"                                                                                   
A1BO2 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccsc2C#N"                                                                                    
A1BO2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1csc(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)C#N"                                                                                
A1BO2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1csc(c1CC(=O)N2CCCC(C2)C(=O)N)C#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 
A1BO2 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-cyanothiophen-3-yl)acetyl]piperidine-3-carboxamide"        
A1BO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-cyanothiophen-3-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 
A1BO2 "Create component" 2025-01-10 RCSB 
A1BO2 "Initial release"  2025-02-26 RCSB 
# 
