data_A1B4A
# 
_chem_comp.id                                    A1B4A 
_chem_comp.name                                  "(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O2 S2" 
_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                        310.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4A 
_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        7I5T 
_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 
A1B4A N1  N1  N 0 1 N N N N N N 25.376 13.940 10.629 1.286  1.195  0.038  N1  A1B4A 1  
A1B4A C4  C1  C 0 1 N N N N N N 24.375 14.683 9.837  1.992  2.434  0.391  C4  A1B4A 2  
A1B4A C5  C2  C 0 1 N N N N N N 26.068 12.871 10.197 -0.005 1.019  0.385  C5  A1B4A 3  
A1B4A C6  C3  C 0 1 N N S N N N 25.816 12.430 8.762  -0.751 -0.203 -0.085 C6  A1B4A 4  
A1B4A C7  C4  C 0 1 N N N N N N 28.378 12.383 7.706  -1.977 -2.631 0.624  C7  A1B4A 5  
A1B4A C8  C5  C 0 1 N N N N N N 28.113 10.986 7.176  -3.319 -1.912 0.693  C8  A1B4A 6  
A1B4A C10 C6  C 0 1 Y N N N N N 25.540 8.808  9.180  -3.817 1.584  -1.198 C10 A1B4A 7  
A1B4A C13 C7  C 0 1 N N N N N N 25.480 14.371 12.026 2.010  0.155  -0.704 C13 A1B4A 8  
A1B4A O1  O1  O 0 1 N N N N N N 26.895 12.320 10.897 -0.566 1.843  1.075  O1  A1B4A 9  
A1B4A C3  C8  C 0 1 N N N N N N 23.002 14.588 10.460 3.279  2.072  1.140  C3  A1B4A 10 
A1B4A C2  C9  C 0 1 N N N N N N 23.059 15.027 11.923 4.101  1.099  0.292  C2  A1B4A 11 
A1B4A C1  C10 C 0 1 N N S N N N 24.113 14.202 12.682 3.297  -0.187 0.054  C1  A1B4A 12 
A1B4A C   C11 C 0 1 N N N N N N 24.211 14.638 14.131 4.122  -1.155 -0.753 C   A1B4A 13 
A1B4A O   O2  O 0 1 N N N N N N 24.620 15.763 14.433 3.724  -1.539 -1.832 O   A1B4A 14 
A1B4A N   N2  N 0 1 N N N N N N 23.847 13.745 15.045 5.304  -1.594 -0.276 N   A1B4A 15 
A1B4A C12 C12 C 0 1 Y N N N N N 26.079 10.966 8.700  -2.209 0.159  -0.351 C12 A1B4A 16 
A1B4A C11 C13 C 0 1 Y N N N N N 25.209 10.051 9.397  -2.528 1.359  -0.997 C11 A1B4A 17 
A1B4A S1  S1  S 0 1 Y N N N N N 26.897 8.651  8.167  -4.750 0.244  -0.555 S1  A1B4A 18 
A1B4A C9  C14 C 0 1 Y N N N N N 27.039 10.326 7.998  -3.278 -0.578 -0.021 C9  A1B4A 19 
A1B4A S   S2  S 0 1 N N N N N N 26.890 13.406 7.652  -0.686 -1.485 1.197  S   A1B4A 20 
A1B4A H9  H1  H 0 1 N N N N N N 24.338 14.262 8.821  2.241  2.984  -0.517 H9  A1B4A 21 
A1B4A H8  H2  H 0 1 N N N N N N 24.673 15.741 9.785  1.357  3.049  1.028  H8  A1B4A 22 
A1B4A H1  H3  H 0 1 N N N N N N 24.778 12.651 8.473  -0.294 -0.580 -1.001 H1  A1B4A 23 
A1B4A H10 H4  H 0 1 N N N N N N 29.159 12.856 7.092  -1.999 -3.512 1.266  H10 A1B4A 24 
A1B4A H11 H5  H 0 1 N N N N N N 28.724 12.310 8.748  -1.774 -2.931 -0.404 H11 A1B4A 25 
A1B4A H13 H6  H 0 1 N N N N N N 27.784 11.049 6.128  -4.083 -2.538 0.232  H13 A1B4A 26 
A1B4A H12 H7  H 0 1 N N N N N N 29.036 10.391 7.236  -3.581 -1.747 1.738  H12 A1B4A 27 
A1B4A H14 H8  H 0 1 N N N N N N 25.008 7.967  9.600  -4.231 2.456  -1.682 H14 A1B4A 28 
A1B4A H17 H9  H 0 1 N N N N N N 26.224 13.754 12.551 1.388  -0.735 -0.788 H17 A1B4A 29 
A1B4A H16 H10 H 0 1 N N N N N N 25.785 15.427 12.068 2.258  0.522  -1.700 H16 A1B4A 30 
A1B4A H7  H11 H 0 1 N N N N N N 22.649 13.548 10.406 3.860  2.976  1.322  H7  A1B4A 31 
A1B4A H6  H12 H 0 1 N N N N N N 22.307 15.240 9.911  3.026  1.603  2.091  H6  A1B4A 32 
A1B4A H5  H13 H 0 1 N N N N N N 22.074 14.874 12.387 4.332  1.559  -0.669 H5  A1B4A 33 
A1B4A H4  H14 H 0 1 N N N N N N 23.326 16.093 11.973 5.028  0.858  0.812  H4  A1B4A 34 
A1B4A H   H15 H 0 1 N N N N N N 23.827 13.141 12.644 3.040  -0.638 1.013  H   A1B4A 35 
A1B4A H3  H16 H 0 1 N N N N N N 23.899 13.974 16.017 5.623  -1.287 0.587  H3  A1B4A 36 
A1B4A H2  H17 H 0 1 N N N N N N 23.521 12.843 14.761 5.835  -2.217 -0.796 H2  A1B4A 37 
A1B4A H15 H18 H 0 1 N N N N N N 24.384 10.358 10.023 -1.768 2.059  -1.314 H15 A1B4A 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 
A1B4A N   C   SING N N 1  
A1B4A O   C   DOUB N N 2  
A1B4A C   C1  SING N N 3  
A1B4A C1  C2  SING N N 4  
A1B4A C2  C3  SING N N 5  
A1B4A C3  C4  SING N N 6  
A1B4A C4  N1  SING N N 7  
A1B4A N1  C5  SING N N 8  
A1B4A C5  O1  DOUB N N 9  
A1B4A C6  C5  SING N N 10 
A1B4A C6  S   SING N N 11 
A1B4A S   C7  SING N N 12 
A1B4A C7  C8  SING N N 13 
A1B4A C8  C9  SING N N 14 
A1B4A C9  S1  SING Y N 15 
A1B4A S1  C10 SING Y N 16 
A1B4A C10 C11 DOUB Y N 17 
A1B4A C11 C12 SING Y N 18 
A1B4A C9  C12 DOUB Y N 19 
A1B4A C12 C6  SING N N 20 
A1B4A C13 N1  SING N N 21 
A1B4A C1  C13 SING N N 22 
A1B4A C4  H9  SING N N 23 
A1B4A C4  H8  SING N N 24 
A1B4A C6  H1  SING N N 25 
A1B4A C7  H10 SING N N 26 
A1B4A C7  H11 SING N N 27 
A1B4A C8  H13 SING N N 28 
A1B4A C8  H12 SING N N 29 
A1B4A C10 H14 SING N N 30 
A1B4A C13 H17 SING N N 31 
A1B4A C13 H16 SING N N 32 
A1B4A C3  H7  SING N N 33 
A1B4A C3  H6  SING N N 34 
A1B4A C2  H5  SING N N 35 
A1B4A C2  H4  SING N N 36 
A1B4A C1  H   SING N N 37 
A1B4A N   H3  SING N N 38 
A1B4A N   H2  SING N N 39 
A1B4A C11 H15 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 
A1B4A SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C1SCCc2sccc12"                                                                                                  
A1B4A InChI            InChI                1.06    "InChI=1S/C14H18N2O2S2/c15-13(17)9-2-1-5-16(8-9)14(18)12-10-3-6-19-11(10)4-7-20-12/h3,6,9,12H,1-2,4-5,7-8H2,(H2,15,17)/t9-,12-/m0/s1" 
A1B4A InChIKey         InChI                1.06    JGVWWHNRUSJGFG-CABZTGNLSA-N                                                                                                           
A1B4A SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2SCCc3sccc23"                                                                                          
A1B4A SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2SCCc3sccc23"                                                                                            
A1B4A SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1csc2c1[C@H](SCC2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                       
A1B4A SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1csc2c1C(SCC2)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 
A1B4A "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]piperidine-3-carboxamide"              
A1B4A "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(4~{S})-6,7-dihydro-4~{H}-thieno[3,2-c]thiopyran-4-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 
A1B4A "Create component" 2025-03-21 RCSB 
A1B4A "Initial release"  2025-04-02 RCSB 
# 
