data_A1B45
# 
_chem_comp.id                                    A1B45 
_chem_comp.name                                  "1-{[4-(methylsulfanyl)thiophen-3-yl]acetyl}azetidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 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                     2025-03-24 
_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                        270.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B45 
_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        7I6P 
_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 
A1B45 N1  N1  N 0 1 N N N N N N 11.629 15.726 18.803 -5.862 -0.741 -0.965 N1  A1B45 1  
A1B45 C4  C1  C 0 1 Y N N N N N 7.229  13.457 24.094 1.868  0.698  -0.549 C4  A1B45 2  
A1B45 C5  C2  C 0 1 N N N N N N 7.549  14.704 23.304 0.424  0.511  -0.938 C5  A1B45 3  
A1B45 C6  C3  C 0 1 N N N N N N 8.851  15.336 23.692 -0.433 0.503  0.301  C6  A1B45 4  
A1B45 C7  C4  C 0 1 N N N N N N 9.542  15.223 21.339 -2.882 0.294  1.163  C7  A1B45 5  
A1B45 C8  C5  C 0 1 N N N N N N 11.067 15.384 21.132 -3.636 -0.510 0.088  C8  A1B45 6  
A1B45 C10 C6  C 0 1 N N N N N N 11.132 16.038 22.540 -2.703 0.167  -0.931 C10 A1B45 7  
A1B45 O1  O1  O 0 1 N N N N N N 11.827 17.462 20.203 -5.547 0.761  0.637  O1  A1B45 8  
A1B45 C9  C7  C 0 1 N N N N N N 11.551 16.278 20.001 -5.083 -0.117 -0.059 C9  A1B45 9  
A1B45 N   N2  N 0 1 N N N N N N 9.721  15.673 22.726 -1.768 0.349  0.196  N   A1B45 10 
A1B45 O   O2  O 0 1 N N N N N N 9.097  15.490 24.829 0.078  0.636  1.393  O   A1B45 11 
A1B45 C3  C8  C 0 1 Y N N N N N 6.308  13.410 25.091 2.459  1.893  -0.536 C3  A1B45 12 
A1B45 S1  S1  S 0 1 Y N N N N N 5.929  11.807 25.519 4.136  1.720  -0.033 S1  A1B45 13 
A1B45 C2  C9  C 0 1 Y N N N N N 7.037  11.171 24.356 3.939  -0.019 0.137  C2  A1B45 14 
A1B45 C1  C10 C 0 1 Y N N N N N 7.672  12.152 23.717 2.683  -0.361 -0.172 C1  A1B45 15 
A1B45 S   S2  S 0 1 N N N N N N 8.997  11.946 22.572 2.111  -2.027 -0.117 S   A1B45 16 
A1B45 C   C11 C 0 1 N N N N N N 9.029  10.058 22.262 3.582  -2.946 0.415  C   A1B45 17 
A1B45 H10 H1  H 0 1 N N N N N N 11.921 16.273 18.018 -5.491 -1.444 -1.522 H10 A1B45 18 
A1B45 H11 H2  H 0 1 N N N N N N 11.396 14.761 18.681 -6.795 -0.491 -1.057 H11 A1B45 19 
A1B45 H6  H3  H 0 1 N N N N N N 7.594  14.439 22.237 0.115  1.329  -1.589 H6  A1B45 20 
A1B45 H5  H4  H 0 1 N N N N N N 6.744  15.436 23.466 0.309  -0.436 -1.466 H5  A1B45 21 
A1B45 H8  H5  H 0 1 N N N N N N 9.176  14.190 21.240 -3.326 1.266  1.377  H8  A1B45 22 
A1B45 H7  H6  H 0 1 N N N N N N 8.926  15.892 20.720 -2.657 -0.279 2.063  H7  A1B45 23 
A1B45 H9  H7  H 0 1 N N N N N N 11.574 14.408 21.123 -3.494 -1.588 0.167  H9  A1B45 24 
A1B45 H12 H8  H 0 1 N N N N N N 11.826 15.547 23.239 -2.333 -0.507 -1.704 H12 A1B45 25 
A1B45 H13 H9  H 0 1 N N N N N N 11.325 17.121 22.531 -3.095 1.101  -1.334 H13 A1B45 26 
A1B45 H4  H10 H 0 1 N N N N N N 5.870  14.282 25.555 1.981  2.826  -0.794 H4  A1B45 27 
A1B45 H3  H11 H 0 1 N N N N N N 7.194  10.118 24.172 4.713  -0.706 0.447  H3  A1B45 28 
A1B45 H1  H12 H 0 1 N N N N N N 9.832  9.816  21.550 4.382  -2.802 -0.310 H1  A1B45 29 
A1B45 H   H13 H 0 1 N N N N N N 9.211  9.534  23.212 3.905  -2.581 1.390  H   A1B45 30 
A1B45 H2  H14 H 0 1 N N N N N N 8.062  9.738  21.846 3.342  -4.007 0.485  H2  A1B45 31 
# 
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 
A1B45 C   S   SING N N 1  
A1B45 S   C1  SING N N 2  
A1B45 C1  C2  DOUB Y N 3  
A1B45 C2  S1  SING Y N 4  
A1B45 S1  C3  SING Y N 5  
A1B45 C3  C4  DOUB Y N 6  
A1B45 C1  C4  SING Y N 7  
A1B45 C4  C5  SING N N 8  
A1B45 C5  C6  SING N N 9  
A1B45 O   C6  DOUB N N 10 
A1B45 C6  N   SING N N 11 
A1B45 N   C7  SING N N 12 
A1B45 C7  C8  SING N N 13 
A1B45 C8  C9  SING N N 14 
A1B45 N1  C9  SING N N 15 
A1B45 C9  O1  DOUB N N 16 
A1B45 C10 C8  SING N N 17 
A1B45 N   C10 SING N N 18 
A1B45 N1  H10 SING N N 19 
A1B45 N1  H11 SING N N 20 
A1B45 C5  H6  SING N N 21 
A1B45 C5  H5  SING N N 22 
A1B45 C7  H8  SING N N 23 
A1B45 C7  H7  SING N N 24 
A1B45 C8  H9  SING N N 25 
A1B45 C10 H12 SING N N 26 
A1B45 C10 H13 SING N N 27 
A1B45 C3  H4  SING N N 28 
A1B45 C2  H3  SING N N 29 
A1B45 C   H1  SING N N 30 
A1B45 C   H   SING N N 31 
A1B45 C   H2  SING N N 32 
# 
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 
A1B45 SMILES           ACDLabs              14.52   "CSc1cscc1CC(=O)N1CC(C1)C(N)=O"                                                                      
A1B45 InChI            InChI                1.06    "InChI=1S/C11H14N2O2S2/c1-16-9-6-17-5-7(9)2-10(14)13-3-8(4-13)11(12)15/h5-6,8H,2-4H2,1H3,(H2,12,15)" 
A1B45 InChIKey         InChI                1.06    BRDCNNNQSVGRBN-UHFFFAOYSA-N                                                                          
A1B45 SMILES_CANONICAL CACTVS               3.385   "CSc1cscc1CC(=O)N2CC(C2)C(N)=O"                                                                      
A1B45 SMILES           CACTVS               3.385   "CSc1cscc1CC(=O)N2CC(C2)C(N)=O"                                                                      
A1B45 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1cscc1CC(=O)N2CC(C2)C(=O)N"                                                                      
A1B45 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1cscc1CC(=O)N2CC(C2)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 
A1B45 "SYSTEMATIC NAME" ACDLabs              14.52   "1-{[4-(methylsulfanyl)thiophen-3-yl]acetyl}azetidine-3-carboxamide"   
A1B45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[2-(4-methylsulfanylthiophen-3-yl)ethanoyl]azetidine-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 
A1B45 "Create component" 2025-03-24 RCSB 
A1B45 "Initial release"  2025-04-02 RCSB 
# 
