data_A1B17
# 
_chem_comp.id                                    A1B17 
_chem_comp.name                                  "(3S)-1-[(7R)-5,7-dihydrothieno[3,4-b]pyridine-7-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 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                     2025-03-21 
_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                        291.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B17 
_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        7I3Z 
_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 
A1B17 N1  N1  N 0 1 N N N N N N 25.141 13.778 10.448 1.086  -0.074 -0.584 N1  A1B17 1  
A1B17 C4  C1  C 0 1 N N N N N N 24.109 14.489 9.676  1.279  1.037  -1.526 C4  A1B17 2  
A1B17 C5  C2  C 0 1 N N N N N N 25.807 12.685 10.032 -0.132 -0.333 -0.068 C5  A1B17 3  
A1B17 C6  C3  C 0 1 N N R N N N 25.435 12.050 8.682  -1.312 0.520  -0.456 C6  A1B17 4  
A1B17 C7  C4  C 0 1 N N N N N N 24.850 9.554  9.095  -3.342 1.853  0.706  C7  A1B17 5  
A1B17 C8  C5  C 0 1 Y N N N N N 26.174 9.776  8.430  -3.647 0.421  0.288  C8  A1B17 6  
A1B17 C10 C6  C 0 1 Y N N N N N 28.202 9.194  7.309  -5.012 -1.537 0.033  C10 A1B17 7  
A1B17 C13 C7  C 0 1 N N N N N N 25.317 14.286 11.811 2.245  -0.901 -0.220 C13 A1B17 8  
A1B17 O1  O1  O 0 1 N N N N N N 26.699 12.191 10.698 -0.278 -1.253 0.709  O1  A1B17 9  
A1B17 C3  C8  C 0 1 N N N N N N 22.750 14.445 10.378 2.406  1.935  -1.005 C3  A1B17 10 
A1B17 C2  C9  C 0 1 N N N N N N 22.882 14.906 11.832 3.658  1.088  -0.767 C2  A1B17 11 
A1B17 C1  C10 C 0 1 N N S N N N 23.991 14.122 12.563 3.363  0.014  0.289  C1  A1B17 12 
A1B17 C   C11 C 0 1 N N N N N N 24.138 14.568 14.007 4.608  -0.796 0.544  C   A1B17 13 
A1B17 O   O2  O 0 1 N N N N N N 24.623 15.665 14.292 4.605  -1.992 0.341  O   A1B17 14 
A1B17 N   N2  N 0 1 N N N N N N 23.740 13.691 14.929 5.724  -0.192 0.998  N   A1B17 15 
A1B17 C12 C12 C 0 1 Y N N N N N 26.503 11.112 8.190  -2.612 -0.261 -0.305 C12 A1B17 16 
A1B17 S   S1  S 0 1 N N N N N N 23.909 11.052 8.845  -1.511 1.916  0.715  S   A1B17 17 
A1B17 N2  N3  N 0 1 Y N N N N N 27.608 11.520 7.552  -2.793 -1.522 -0.701 N2  A1B17 18 
A1B17 C11 C13 C 0 1 Y N N N N N 28.432 10.549 7.112  -3.929 -2.162 -0.555 C11 A1B17 19 
A1B17 C9  C14 C 0 1 Y N N N N N 27.061 8.807  7.989  -4.872 -0.230 0.460  C9  A1B17 20 
A1B17 H9  H1  H 0 1 N N N N N N 24.015 14.017 8.687  1.549  0.643  -2.505 H9  A1B17 21 
A1B17 H8  H2  H 0 1 N N N N N N 24.414 15.539 9.554  0.357  1.613  -1.605 H8  A1B17 22 
A1B17 H1  H3  H 0 1 N N N N N N 25.229 12.832 7.936  -1.199 0.888  -1.475 H1  A1B17 23 
A1B17 H10 H4  H 0 1 N N N N N N 24.990 9.366  10.170 -3.747 2.559  -0.020 H10 A1B17 24 
A1B17 H11 H5  H 0 1 N N N N N N 24.332 8.698  8.638  -3.741 2.056  1.700  H11 A1B17 25 
A1B17 H13 H6  H 0 1 N N N N N N 28.900 8.457  6.939  -5.950 -2.059 0.156  H13 A1B17 26 
A1B17 H16 H7  H 0 1 N N N N N N 26.107 13.715 12.321 1.961  -1.602 0.565  H16 A1B17 27 
A1B17 H15 H8  H 0 1 N N N N N N 25.596 15.349 11.778 2.590  -1.451 -1.095 H15 A1B17 28 
A1B17 H7  H9  H 0 1 N N N N N N 22.366 13.414 10.359 2.624  2.708  -1.741 H7  A1B17 29 
A1B17 H6  H10 H 0 1 N N N N N N 22.048 15.108 9.850  2.097  2.400  -0.069 H6  A1B17 30 
A1B17 H5  H11 H 0 1 N N N N N N 21.925 14.742 12.349 3.952  0.604  -1.698 H5  A1B17 31 
A1B17 H4  H12 H 0 1 N N N N N N 23.129 15.978 11.848 4.469  1.729  -0.419 H4  A1B17 32 
A1B17 H   H13 H 0 1 N N N N N N 23.720 13.056 12.554 3.044  0.492  1.215  H   A1B17 33 
A1B17 H3  H14 H 0 1 N N N N N N 23.829 13.911 15.900 5.726  0.764  1.160  H3  A1B17 34 
A1B17 H2  H15 H 0 1 N N N N N N 23.352 12.813 14.649 6.525  -0.714 1.162  H2  A1B17 35 
A1B17 H14 H16 H 0 1 N N N N N N 29.322 10.841 6.575  -4.018 -3.183 -0.895 H14 A1B17 36 
A1B17 H12 H17 H 0 1 N N N N N N 26.864 7.761  8.174  -5.702 0.283  0.922  H12 A1B17 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 
A1B17 N   C   SING N N 1  
A1B17 O   C   DOUB N N 2  
A1B17 C   C1  SING N N 3  
A1B17 C1  C2  SING N N 4  
A1B17 C2  C3  SING N N 5  
A1B17 C3  C4  SING N N 6  
A1B17 C4  N1  SING N N 7  
A1B17 N1  C5  SING N N 8  
A1B17 C5  O1  DOUB N N 9  
A1B17 C6  C5  SING N N 10 
A1B17 C6  S   SING N N 11 
A1B17 S   C7  SING N N 12 
A1B17 C7  C8  SING N N 13 
A1B17 C8  C9  DOUB Y N 14 
A1B17 C9  C10 SING Y N 15 
A1B17 C10 C11 DOUB Y N 16 
A1B17 C11 N2  SING Y N 17 
A1B17 N2  C12 DOUB Y N 18 
A1B17 C8  C12 SING Y N 19 
A1B17 C12 C6  SING N N 20 
A1B17 C13 N1  SING N N 21 
A1B17 C1  C13 SING N N 22 
A1B17 C4  H9  SING N N 23 
A1B17 C4  H8  SING N N 24 
A1B17 C6  H1  SING N N 25 
A1B17 C7  H10 SING N N 26 
A1B17 C7  H11 SING N N 27 
A1B17 C10 H13 SING N N 28 
A1B17 C13 H16 SING N N 29 
A1B17 C13 H15 SING N N 30 
A1B17 C3  H7  SING N N 31 
A1B17 C3  H6  SING N N 32 
A1B17 C2  H5  SING N N 33 
A1B17 C2  H4  SING N N 34 
A1B17 C1  H   SING N N 35 
A1B17 N   H3  SING N N 36 
A1B17 N   H2  SING N N 37 
A1B17 C11 H14 SING N N 38 
A1B17 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 
A1B17 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C1SCc2cccnc12"                                                                                               
A1B17 InChI            InChI                1.06    "InChI=1S/C14H17N3O2S/c15-13(18)9-4-2-6-17(7-9)14(19)12-11-10(8-20-12)3-1-5-16-11/h1,3,5,9,12H,2,4,6-8H2,(H2,15,18)/t9-,12+/m0/s1" 
A1B17 InChIKey         InChI                1.06    VXTCJEPNAMERNR-JOYOIKCWSA-N                                                                                                        
A1B17 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2SCc3cccnc23"                                                                                      
A1B17 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2SCc3cccnc23"                                                                                         
A1B17 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(nc1)[C@@H](SC2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                 
A1B17 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(nc1)C(SC2)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 
A1B17 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(7R)-5,7-dihydrothieno[3,4-b]pyridine-7-carbonyl]piperidine-3-carboxamide"          
A1B17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(7~{R})-5,7-dihydrothieno[3,4-b]pyridin-7-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 
A1B17 "Create component" 2025-03-21 RCSB 
A1B17 "Initial release"  2025-04-02 RCSB 
# 
