data_A1B5Q
# 
_chem_comp.id                                    A1B5Q 
_chem_comp.name                                  "(3S)-1-[(1,3-benzothiazol-7-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 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                     2025-03-24 
_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                        303.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5Q 
_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        7I7G 
_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 
A1B5Q N1  N1  N 0 1 N N N N N N 10.230 14.007 22.527 1.559  0.959  0.199  N1  A1B5Q 1  
A1B5Q C4  C1  C 0 1 N N N N N N 11.278 14.742 23.253 1.928  1.490  1.518  C4  A1B5Q 2  
A1B5Q C5  C2  C 0 1 N N N N N N 9.478  13.011 23.052 0.265  0.858  -0.164 C5  A1B5Q 3  
A1B5Q C6  C3  C 0 1 N N N N N N 9.649  12.728 24.536 -0.820 1.291  0.788  C6  A1B5Q 4  
A1B5Q C7  C4  C 0 1 Y N N N N N 9.129  11.363 24.933 -2.167 1.077  0.146  C7  A1B5Q 5  
A1B5Q C8  C5  C 0 1 Y N N N N N 8.138  11.260 25.912 -2.787 2.112  -0.515 C8  A1B5Q 6  
A1B5Q C10 C6  C 0 1 Y N N N N N 8.038  8.868  25.651 -4.645 0.704  -1.044 C10 A1B5Q 7  
A1B5Q C13 C7  C 0 1 Y N N N N N 9.581  10.175 24.334 -2.781 -0.172 0.216  C13 A1B5Q 8  
A1B5Q O1  O1  O 0 1 N N N N N N 8.704  12.357 22.368 -0.026 0.418  -1.256 O1  A1B5Q 9  
A1B5Q C3  C8  C 0 1 N N N N N N 12.618 14.574 22.560 2.844  0.481  2.218  C3  A1B5Q 10 
A1B5Q C2  C9  C 0 1 N N N N N N 12.519 14.977 21.077 4.036  0.167  1.311  C2  A1B5Q 11 
A1B5Q C14 C10 C 0 1 N N N N N N 10.066 14.442 21.134 2.628  0.546  -0.720 C14 A1B5Q 12 
A1B5Q C1  C11 C 0 1 N N S N N N 11.375 14.239 20.357 3.537  -0.458 0.006  C1  A1B5Q 13 
A1B5Q C   C12 C 0 1 N N N N N N 11.283 14.656 18.898 4.713  -0.796 -0.872 C   A1B5Q 14 
A1B5Q O   O2  O 0 1 N N N N N N 10.907 15.790 18.577 5.841  -0.561 -0.493 O   A1B5Q 15 
A1B5Q N   N2  N 0 1 N N N N N N 11.640 13.740 18.008 4.513  -1.360 -2.080 N   A1B5Q 16 
A1B5Q S   S1  S 0 1 Y N N N N N 10.808 9.991  23.127 -2.278 -1.686 0.960  S   A1B5Q 17 
A1B5Q C12 C13 C 0 1 Y N N N N N 10.489 8.283  23.159 -3.715 -2.447 0.443  C12 A1B5Q 18 
A1B5Q N2  N3  N 0 1 Y N N N N N 9.575  7.863  23.973 -4.465 -1.640 -0.208 N2  A1B5Q 19 
A1B5Q C11 C14 C 0 1 Y N N N N N 9.036  8.937  24.676 -4.031 -0.377 -0.378 C11 A1B5Q 20 
A1B5Q C9  C15 C 0 1 Y N N N N N 7.603  10.032 26.268 -4.027 1.916  -1.107 C9  A1B5Q 21 
A1B5Q H7  H1  H 0 1 N N N N N N 11.349 14.353 24.279 2.453  2.438  1.397  H7  A1B5Q 22 
A1B5Q H8  H2  H 0 1 N N N N N N 11.017 15.810 23.283 1.028  1.644  2.114  H8  A1B5Q 23 
A1B5Q H10 H3  H 0 1 N N N N N N 10.719 12.783 24.784 -0.757 0.704  1.704  H10 A1B5Q 24 
A1B5Q H9  H4  H 0 1 N N N N N N 9.101  13.493 25.106 -0.695 2.348  1.025  H9  A1B5Q 25 
A1B5Q H11 H5  H 0 1 N N N N N N 7.782  12.155 26.401 -2.309 3.079  -0.573 H11 A1B5Q 26 
A1B5Q H13 H6  H 0 1 N N N N N N 7.608  7.915  25.923 -5.610 0.569  -1.510 H13 A1B5Q 27 
A1B5Q H6  H7  H 0 1 N N N N N N 12.930 13.521 22.628 3.202  0.904  3.156  H6  A1B5Q 28 
A1B5Q H5  H8  H 0 1 N N N N N N 13.364 15.211 23.058 2.289  -0.435 2.420  H5  A1B5Q 29 
A1B5Q H4  H9  H 0 1 N N N N N N 13.469 14.734 20.578 4.576  1.087  1.090  H4  A1B5Q 30 
A1B5Q H3  H10 H 0 1 N N N N N N 12.339 16.060 21.014 4.702  -0.532 1.816  H3  A1B5Q 31 
A1B5Q H16 H11 H 0 1 N N N N N N 9.267  13.852 20.661 2.192  0.075  -1.601 H16 A1B5Q 32 
A1B5Q H15 H12 H 0 1 N N N N N N 9.794  15.508 21.116 3.208  1.419  -1.022 H15 A1B5Q 33 
A1B5Q H   H13 H 0 1 N N N N N N 11.610 13.165 20.382 2.975  -1.365 0.229  H   A1B5Q 34 
A1B5Q H1  H14 H 0 1 N N N N N N 11.612 13.954 17.032 3.611  -1.548 -2.384 H1  A1B5Q 35 
A1B5Q H2  H15 H 0 1 N N N N N N 11.938 12.835 18.313 5.270  -1.578 -2.645 H2  A1B5Q 36 
A1B5Q H14 H16 H 0 1 N N N N N N 11.032 7.599  22.524 -3.960 -3.480 0.639  H14 A1B5Q 37 
A1B5Q H12 H17 H 0 1 N N N N N N 6.841  9.981  27.032 -4.508 2.734  -1.623 H12 A1B5Q 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 
A1B5Q N   C   SING N N 1  
A1B5Q O   C   DOUB N N 2  
A1B5Q C   C1  SING N N 3  
A1B5Q C1  C2  SING N N 4  
A1B5Q C2  C3  SING N N 5  
A1B5Q C3  C4  SING N N 6  
A1B5Q C4  N1  SING N N 7  
A1B5Q N1  C5  SING N N 8  
A1B5Q C5  O1  DOUB N N 9  
A1B5Q C6  C5  SING N N 10 
A1B5Q C7  C6  SING N N 11 
A1B5Q C7  C8  DOUB Y N 12 
A1B5Q C8  C9  SING Y N 13 
A1B5Q C9  C10 DOUB Y N 14 
A1B5Q C10 C11 SING Y N 15 
A1B5Q C11 N2  SING Y N 16 
A1B5Q N2  C12 DOUB Y N 17 
A1B5Q C12 S   SING Y N 18 
A1B5Q S   C13 SING Y N 19 
A1B5Q C13 C7  SING Y N 20 
A1B5Q C11 C13 DOUB Y N 21 
A1B5Q C14 N1  SING N N 22 
A1B5Q C1  C14 SING N N 23 
A1B5Q C4  H7  SING N N 24 
A1B5Q C4  H8  SING N N 25 
A1B5Q C6  H10 SING N N 26 
A1B5Q C6  H9  SING N N 27 
A1B5Q C8  H11 SING N N 28 
A1B5Q C10 H13 SING N N 29 
A1B5Q C3  H6  SING N N 30 
A1B5Q C3  H5  SING N N 31 
A1B5Q C2  H4  SING N N 32 
A1B5Q C2  H3  SING N N 33 
A1B5Q C14 H16 SING N N 34 
A1B5Q C14 H15 SING N N 35 
A1B5Q C1  H   SING N N 36 
A1B5Q N   H1  SING N N 37 
A1B5Q N   H2  SING N N 38 
A1B5Q C12 H14 SING N N 39 
A1B5Q 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 
A1B5Q SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cccc2ncsc12"                                                                                               
A1B5Q InChI            InChI                1.06    "InChI=1S/C15H17N3O2S/c16-15(20)11-4-2-6-18(8-11)13(19)7-10-3-1-5-12-14(10)21-9-17-12/h1,3,5,9,11H,2,4,6-8H2,(H2,16,20)/t11-/m0/s1" 
A1B5Q InChIKey         InChI                1.06    WGNHPXNYNNGWCO-NSHDSACASA-N                                                                                                         
A1B5Q SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3ncsc23"                                                                                           
A1B5Q SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3ncsc23"                                                                                            
A1B5Q SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)ncs2)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                      
A1B5Q SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)ncs2)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 
A1B5Q "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1,3-benzothiazol-7-yl)acetyl]piperidine-3-carboxamide"        
A1B5Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(1,3-benzothiazol-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 
A1B5Q "Create component" 2025-03-24 RCSB 
A1B5Q "Initial release"  2025-04-02 RCSB 
# 
