data_A1BP9
# 
_chem_comp.id                                    A1BP9 
_chem_comp.name                                  "(3S)-1-[(2,1,3-benzothiadiazol-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        304.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BP9 
_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        7HZ4 
_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 
A1BP9 N1  N1  N 0 1 N N N N N N 10.245 13.925 22.559 1.666  0.957  0.187  N1  A1BP9 1  
A1BP9 N3  N2  N 0 1 Y N N N N N 10.567 9.869  23.272 -2.345 -1.213 0.874  N3  A1BP9 2  
A1BP9 C4  C1  C 0 1 N N N N N N 11.333 14.611 23.275 2.048  1.532  1.484  C4  A1BP9 3  
A1BP9 C5  C2  C 0 1 N N N N N N 9.518  12.894 23.055 0.369  0.869  -0.170 C5  A1BP9 4  
A1BP9 C6  C3  C 0 1 N N N N N N 9.771  12.514 24.503 -0.705 1.363  0.766  C6  A1BP9 5  
A1BP9 C7  C4  C 0 1 Y N N N N N 9.166  11.174 24.854 -2.057 1.152  0.134  C7  A1BP9 6  
A1BP9 C8  C5  C 0 1 Y N N N N N 8.176  11.090 25.833 -2.648 2.158  -0.556 C8  A1BP9 7  
A1BP9 C10 C6  C 0 1 Y N N N N N 7.946  8.719  25.518 -4.579 0.829  -1.071 C10 A1BP9 8  
A1BP9 C13 C7  C 0 1 N N N N N N 10.062 14.417 21.190 2.724  0.485  -0.716 C13 A1BP9 9  
A1BP9 O1  O1  O 0 1 N N N N N N 8.701  12.289 22.376 0.066  0.393  -1.243 O1  A1BP9 10 
A1BP9 C3  C8  C 0 1 N N N N N N 12.657 14.432 22.541 2.944  0.532  2.222  C3  A1BP9 11 
A1BP9 C2  C9  C 0 1 N N N N N N 12.531 14.815 21.060 4.127  0.156  1.327  C2  A1BP9 12 
A1BP9 C1  C10 C 0 1 N N S N N N 11.329 14.139 20.372 3.613  -0.506 0.041  C1  A1BP9 13 
A1BP9 C   C11 C 0 1 N N N N N N 11.195 14.577 18.922 4.783  -0.903 -0.822 C   A1BP9 14 
A1BP9 O   O2  O 0 1 N N N N N N 10.778 15.703 18.627 5.915  -0.680 -0.449 O   A1BP9 15 
A1BP9 N   N3  N 0 1 N N N N N N 11.534 13.679 18.013 4.571  -1.505 -2.009 N   A1BP9 16 
A1BP9 C12 C12 C 0 1 Y N N N N N 9.587  9.996  24.204 -2.712 -0.098 0.261  C12 A1BP9 17 
A1BP9 S   S1  S 0 1 Y N N N N N 10.666 8.262  22.927 -3.454 -2.289 0.696  S   A1BP9 18 
A1BP9 N2  N4  N 0 1 Y N N N N N 9.478  7.704  23.910 -4.484 -1.487 -0.149 N2  A1BP9 19 
A1BP9 C11 C13 C 0 1 Y N N N N N 8.968  8.757  24.557 -4.021 -0.266 -0.365 C11 A1BP9 20 
A1BP9 C9  C14 C 0 1 Y N N N N N 7.566  9.885  26.154 -3.898 1.997  -1.153 C9  A1BP9 21 
A1BP9 H7  H1  H 0 1 N N N N N N 11.421 14.190 24.287 2.593  2.462  1.325  H7  A1BP9 22 
A1BP9 H8  H2  H 0 1 N N N N N N 11.100 15.684 23.344 1.153  1.729  2.074  H8  A1BP9 23 
A1BP9 H10 H3  H 0 1 N N N N N N 10.857 12.468 24.673 -0.652 0.811  1.704  H10 A1BP9 24 
A1BP9 H9  H4  H 0 1 N N N N N N 9.330  13.283 25.154 -0.557 2.425  0.960  H9  A1BP9 25 
A1BP9 H11 H5  H 0 1 N N N N N N 7.876  11.986 26.355 -2.139 3.106  -0.645 H11 A1BP9 26 
A1BP9 H13 H6  H 0 1 N N N N N N 7.460  7.785  25.759 -5.546 0.732  -1.543 H13 A1BP9 27 
A1BP9 H15 H7  H 0 1 N N N N N N 9.207  13.903 20.727 2.275  -0.010 -1.577 H15 A1BP9 28 
A1BP9 H14 H8  H 0 1 N N N N N N 9.870  15.500 21.212 3.322  1.333  -1.053 H14 A1BP9 29 
A1BP9 H6  H9  H 0 1 N N N N N N 12.967 13.379 22.614 3.313  0.984  3.142  H6  A1BP9 30 
A1BP9 H5  H10 H 0 1 N N N N N N 13.417 15.072 23.013 2.369  -0.363 2.461  H5  A1BP9 31 
A1BP9 H4  H11 H 0 1 N N N N N N 13.451 14.512 20.539 4.687  1.055  1.069  H4  A1BP9 32 
A1BP9 H3  H12 H 0 1 N N N N N N 12.410 15.906 20.987 4.779  -0.537 1.859  H3  A1BP9 33 
A1BP9 H   H13 H 0 1 N N N N N N 11.505 13.053 20.383 3.031  -1.391 0.295  H   A1BP9 34 
A1BP9 H1  H14 H 0 1 N N N N N N 11.458 13.899 17.040 3.665  -1.683 -2.307 H1  A1BP9 35 
A1BP9 H2  H15 H 0 1 N N N N N N 11.867 12.780 18.298 5.324  -1.761 -2.565 H2  A1BP9 36 
A1BP9 H12 H16 H 0 1 N N N N N N 6.790  9.859  26.905 -4.334 2.824  -1.694 H12 A1BP9 37 
# 
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 
A1BP9 N   C   SING N N 1  
A1BP9 O   C   DOUB N N 2  
A1BP9 C   C1  SING N N 3  
A1BP9 C1  C2  SING N N 4  
A1BP9 C2  C3  SING N N 5  
A1BP9 C3  C4  SING N N 6  
A1BP9 C4  N1  SING N N 7  
A1BP9 N1  C5  SING N N 8  
A1BP9 C5  O1  DOUB N N 9  
A1BP9 C6  C5  SING N N 10 
A1BP9 C7  C6  SING N N 11 
A1BP9 C7  C8  DOUB Y N 12 
A1BP9 C8  C9  SING Y N 13 
A1BP9 C9  C10 DOUB Y N 14 
A1BP9 C10 C11 SING Y N 15 
A1BP9 C11 N2  DOUB Y N 16 
A1BP9 N2  S   SING Y N 17 
A1BP9 S   N3  SING Y N 18 
A1BP9 N3  C12 DOUB Y N 19 
A1BP9 C12 C7  SING Y N 20 
A1BP9 C11 C12 SING Y N 21 
A1BP9 C13 N1  SING N N 22 
A1BP9 C1  C13 SING N N 23 
A1BP9 C4  H7  SING N N 24 
A1BP9 C4  H8  SING N N 25 
A1BP9 C6  H10 SING N N 26 
A1BP9 C6  H9  SING N N 27 
A1BP9 C8  H11 SING N N 28 
A1BP9 C10 H13 SING N N 29 
A1BP9 C13 H15 SING N N 30 
A1BP9 C13 H14 SING N N 31 
A1BP9 C3  H6  SING N N 32 
A1BP9 C3  H5  SING N N 33 
A1BP9 C2  H4  SING N N 34 
A1BP9 C2  H3  SING N N 35 
A1BP9 C1  H   SING N N 36 
A1BP9 N   H1  SING N N 37 
A1BP9 N   H2  SING N N 38 
A1BP9 C9  H12 SING N N 39 
# 
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 
A1BP9 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cccc2nsnc12"                                                                                            
A1BP9 InChI            InChI                1.06    "InChI=1S/C14H16N4O2S/c15-14(20)10-4-2-6-18(8-10)12(19)7-9-3-1-5-11-13(9)17-21-16-11/h1,3,5,10H,2,4,6-8H2,(H2,15,20)/t10-/m0/s1" 
A1BP9 InChIKey         InChI                1.06    MSPQKNPSTZGBCJ-JTQLQIEISA-N                                                                                                      
A1BP9 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3nsnc23"                                                                                        
A1BP9 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3nsnc23"                                                                                         
A1BP9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)nsn2)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                   
A1BP9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)nsn2)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 
A1BP9 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2,1,3-benzothiadiazol-4-yl)acetyl]piperidine-3-carboxamide"        
A1BP9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2,1,3-benzothiadiazol-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 
A1BP9 "Create component" 2025-01-13 RCSB 
A1BP9 "Initial release"  2025-02-26 RCSB 
# 
