data_A1B1Z
# 
_chem_comp.id                                    A1B1Z 
_chem_comp.name                                  "(3S)-1-[(4R)-5,6-dihydro-4H-cyclopenta[d][1,2,3]thiadiazole-4-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 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                     2025-03-21 
_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                        280.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1Z 
_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        7I3J 
_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 
A1B1Z N1  N1  N 0 1 N N N N N N 9.158  15.642 21.791 0.810  0.779  0.751  N1  A1B1Z 1  
A1B1Z N3  N2  N 0 1 Y N N N N N 7.448  12.413 24.723 -1.967 -1.321 0.775  N3  A1B1Z 2  
A1B1Z C4  C1  C 0 1 N N N N N N 10.288 16.226 22.539 0.578  -0.295 1.726  C4  A1B1Z 3  
A1B1Z C5  C2  C 0 1 N N N N N N 8.249  14.837 22.378 -0.207 1.557  0.331  C5  A1B1Z 4  
A1B1Z C6  C3  C 0 1 N N S N N N 8.151  14.839 23.902 -1.599 1.328  0.861  C6  A1B1Z 5  
A1B1Z C7  C4  C 0 1 N N N N N N 7.490  16.117 24.480 -2.583 2.338  0.234  C7  A1B1Z 6  
A1B1Z C8  C5  C 0 1 N N N N N N 6.053  15.742 24.817 -3.118 1.550  -0.983 C8  A1B1Z 7  
A1B1Z C10 C6  C 0 1 Y N N N N N 7.291  13.747 24.494 -2.107 -0.042 0.437  C10 A1B1Z 8  
A1B1Z O1  O1  O 0 1 N N N N N N 7.462  14.201 21.708 -0.003 2.440  -0.474 O1  A1B1Z 9  
A1B1Z N2  N3  N 0 1 Y N N N N N 6.503  11.888 25.438 -2.610 -2.201 0.118  N2  A1B1Z 10 
A1B1Z S   S1  S 0 1 Y N N N N N 5.345  13.030 25.877 -3.456 -1.497 -0.994 S   A1B1Z 11 
A1B1Z C9  C7  C 0 1 Y N N N N N 6.169  14.270 25.058 -2.958 0.100  -0.603 C9  A1B1Z 12 
A1B1Z C3  C8  C 0 1 N N N N N N 11.587 16.147 21.761 1.126  -1.606 1.155  C3  A1B1Z 13 
A1B1Z C2  C9  C 0 1 N N N N N N 11.390 16.701 20.361 2.595  -1.415 0.767  C2  A1B1Z 14 
A1B1Z C11 C10 C 0 1 N N N N N N 8.998  16.057 20.388 2.174  0.994  0.248  C11 A1B1Z 15 
A1B1Z C1  C11 C 0 1 N N S N N N 10.311 15.889 19.625 2.703  -0.335 -0.312 C1  A1B1Z 16 
A1B1Z C   C12 C 0 1 N N N N N N 10.257 16.266 18.156 4.146  -0.171 -0.715 C   A1B1Z 17 
A1B1Z O   O2  O 0 1 N N N N N N 9.722  17.317 17.790 4.695  0.901  -0.576 O   A1B1Z 18 
A1B1Z N   N4  N 0 1 N N N N N N 10.911 15.466 17.329 4.825  -1.215 -1.231 N   A1B1Z 19 
A1B1Z H9  H1  H 0 1 N N N N N N 10.408 15.679 23.486 1.092  -0.060 2.658  H9  A1B1Z 20 
A1B1Z H8  H2  H 0 1 N N N N N N 10.065 17.282 22.751 -0.491 -0.394 1.913  H8  A1B1Z 21 
A1B1Z H1  H3  H 0 1 N N N N N N 9.166  14.756 24.319 -1.608 1.416  1.948  H1  A1B1Z 22 
A1B1Z H10 H4  H 0 1 N N N N N N 8.021  16.443 25.387 -3.390 2.578  0.928  H10 A1B1Z 23 
A1B1Z H11 H5  H 0 1 N N N N N N 7.507  16.925 23.734 -2.064 3.242  -0.084 H11 A1B1Z 24 
A1B1Z H12 H6  H 0 1 N N N N N N 5.702  16.269 25.717 -4.168 1.784  -1.154 H12 A1B1Z 25 
A1B1Z H13 H7  H 0 1 N N N N N N 5.375  15.958 23.978 -2.527 1.777  -1.870 H13 A1B1Z 26 
A1B1Z H7  H8  H 0 1 N N N N N N 11.909 15.097 21.695 1.048  -2.392 1.906  H7  A1B1Z 27 
A1B1Z H6  H9  H 0 1 N N N N N N 12.358 16.735 22.280 0.551  -1.888 0.273  H6  A1B1Z 28 
A1B1Z H5  H10 H 0 1 N N N N N N 12.338 16.636 19.806 3.165  -1.110 1.645  H5  A1B1Z 29 
A1B1Z H4  H11 H 0 1 N N N N N N 11.074 17.753 20.426 2.994  -2.354 0.383  H4  A1B1Z 30 
A1B1Z H15 H12 H 0 1 N N N N N N 8.222  15.438 19.914 2.157  1.744  -0.543 H15 A1B1Z 31 
A1B1Z H14 H13 H 0 1 N N N N N N 8.694  17.114 20.356 2.814  1.335  1.061  H14 A1B1Z 32 
A1B1Z H   H14 H 0 1 N N N N N N 10.597 14.829 19.687 2.113  -0.628 -1.180 H   A1B1Z 33 
A1B1Z H2  H15 H 0 1 N N N N N N 10.988 15.703 16.361 4.385  -2.072 -1.342 H2  A1B1Z 34 
A1B1Z H3  H16 H 0 1 N N N N N N 11.328 14.625 17.673 5.753  -1.109 -1.490 H3  A1B1Z 35 
# 
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 
A1B1Z N   C   SING N N 1  
A1B1Z O   C   DOUB N N 2  
A1B1Z C   C1  SING N N 3  
A1B1Z C1  C2  SING N N 4  
A1B1Z C2  C3  SING N N 5  
A1B1Z C3  C4  SING N N 6  
A1B1Z C4  N1  SING N N 7  
A1B1Z N1  C5  SING N N 8  
A1B1Z C5  O1  DOUB N N 9  
A1B1Z C6  C5  SING N N 10 
A1B1Z C6  C7  SING N N 11 
A1B1Z C7  C8  SING N N 12 
A1B1Z C8  C9  SING N N 13 
A1B1Z C9  S   SING Y N 14 
A1B1Z S   N2  SING Y N 15 
A1B1Z N2  N3  DOUB Y N 16 
A1B1Z N3  C10 SING Y N 17 
A1B1Z C9  C10 DOUB Y N 18 
A1B1Z C10 C6  SING N N 19 
A1B1Z C11 N1  SING N N 20 
A1B1Z C1  C11 SING N N 21 
A1B1Z C4  H9  SING N N 22 
A1B1Z C4  H8  SING N N 23 
A1B1Z C6  H1  SING N N 24 
A1B1Z C7  H10 SING N N 25 
A1B1Z C7  H11 SING N N 26 
A1B1Z C8  H12 SING N N 27 
A1B1Z C8  H13 SING N N 28 
A1B1Z C3  H7  SING N N 29 
A1B1Z C3  H6  SING N N 30 
A1B1Z C2  H5  SING N N 31 
A1B1Z C2  H4  SING N N 32 
A1B1Z C11 H15 SING N N 33 
A1B1Z C11 H14 SING N N 34 
A1B1Z C1  H   SING N N 35 
A1B1Z N   H2  SING N N 36 
A1B1Z N   H3  SING N N 37 
# 
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 
A1B1Z SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C1CCc2snnc21"                                                                               
A1B1Z InChI            InChI                1.06    "InChI=1S/C12H16N4O2S/c13-11(17)7-2-1-5-16(6-7)12(18)8-3-4-9-10(8)14-15-19-9/h7-8H,1-6H2,(H2,13,17)/t7-,8+/m0/s1" 
A1B1Z InChIKey         InChI                1.06    FSHIEOXXSXYCQT-JGVFFNPUSA-N                                                                                       
A1B1Z SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCc3snnc23"                                                                       
A1B1Z SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCc3snnc23"                                                                         
A1B1Z SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@@H](CN(C1)C(=O)[C@H]2CCc3c2nns3)C(=O)N"                                                                    
A1B1Z SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(CN(C1)C(=O)C2CCc3c2nns3)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 
A1B1Z "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4R)-5,6-dihydro-4H-cyclopenta[d][1,2,3]thiadiazole-4-carbonyl]piperidine-3-carboxamide"             
A1B1Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(4~{S})-5,6-dihydro-4~{H}-cyclopenta[d][1,2,3]thiadiazol-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 
A1B1Z "Create component" 2025-03-21 RCSB 
A1B1Z "Initial release"  2025-04-02 RCSB 
# 
