data_UEF
# 
_chem_comp.id                                    UEF 
_chem_comp.name                                  "~{N}-(3,3-dimethylcyclobutyl)imidazo[5,1-b][1,3]thiazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-02 
_chem_comp.pdbx_modified_date                    2024-02-16 
_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                        249.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UEF 
_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        8CEY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
UEF C10 C1  C 0 1 Y N N N N N 5.089 11.146 30.914 1.336  0.886  -0.032 C10 UEF 1  
UEF C13 C2  C 0 1 Y N N N N N 5.843 9.124  31.916 2.914  -0.824 0.047  C13 UEF 2  
UEF C01 C3  C 0 1 N N N N N N 1.558 15.983 28.000 -5.037 -0.892 0.567  C01 UEF 3  
UEF C02 C4  C 0 1 N N N N N N 3.066 15.730 28.204 -3.588 -0.523 0.243  C02 UEF 4  
UEF C03 C5  C 0 1 N N N N N N 4.037 16.514 27.345 -2.600 -1.641 0.581  C03 UEF 5  
UEF C04 C6  C 0 1 N N N N N N 3.514 15.704 29.655 -3.401 0.058  -1.169 C04 UEF 6  
UEF C05 C7  C 0 1 N N N N N N 3.150 14.235 29.658 -2.410 1.053  -0.543 C05 UEF 7  
UEF C06 C8  C 0 1 N N N N N N 3.371 14.249 28.149 -3.168 0.856  0.780  C06 UEF 8  
UEF N07 N1  N 0 1 N N N N N N 4.133 13.433 30.325 -1.030 0.563  -0.507 N07 UEF 9  
UEF C08 C9  C 0 1 N N N N N N 4.057 11.998 30.201 -0.026 1.399  -0.176 C08 UEF 10 
UEF O09 O1  O 0 1 N N N N N N 3.156 11.466 29.656 -0.253 2.582  0.004  O09 UEF 11 
UEF C11 C10 C 0 1 Y N N N N N 6.397 11.549 31.360 2.372  1.718  0.187  C11 UEF 12 
UEF S12 S1  S 0 1 Y N N N N N 7.129 10.206 32.089 3.804  0.681  0.302  S12 UEF 13 
UEF C14 C11 C 0 1 Y N N N N N 5.430 7.811  32.162 3.006  -2.169 -0.055 C14 UEF 14 
UEF N15 N2  N 0 1 Y N N N N N 4.208 7.667  31.641 1.773  -2.646 -0.271 N15 UEF 15 
UEF C16 C12 C 0 1 Y N N N N N 3.825 8.858  31.095 0.925  -1.656 -0.308 C16 UEF 16 
UEF N17 N3  N 0 1 Y N N N N N 4.842 9.748  31.274 1.600  -0.474 -0.110 N17 UEF 17 
UEF H1  H1  H 0 1 N N N N N N 0.983 15.347 28.689 -5.388 -1.642 -0.142 H1  UEF 18 
UEF H2  H2  H 0 1 N N N N N N 1.333 17.040 28.203 -5.091 -1.295 1.579  H2  UEF 19 
UEF H3  H3  H 0 1 N N N N N N 1.283 15.743 26.962 -5.663 -0.003 0.496  H3  UEF 20 
UEF H4  H4  H 0 1 N N N N N N 5.068 16.229 27.602 -2.765 -2.486 -0.087 H4  UEF 21 
UEF H5  H5  H 0 1 N N N N N N 3.849 16.293 26.284 -1.581 -1.275 0.458  H5  UEF 22 
UEF H6  H6  H 0 1 N N N N N N 3.899 17.590 27.525 -2.750 -1.959 1.613  H6  UEF 23 
UEF H7  H7  H 0 1 N N N N N N 4.582 15.914 29.811 -2.938 -0.637 -1.869 H7  UEF 24 
UEF H8  H8  H 0 1 N N N N N N 2.914 16.329 30.334 -4.299 0.529  -1.569 H8  UEF 25 
UEF H9  H9  H 0 1 N N N N N N 2.108 14.037 29.949 -2.491 2.062  -0.947 H9  UEF 26 
UEF H10 H10 H 0 1 N N N N N N 2.651 13.651 27.572 -4.002 1.545  0.913  H10 UEF 27 
UEF H11 H11 H 0 1 N N N N N N 4.394 14.000 27.830 -2.518 0.804  1.653  H11 UEF 28 
UEF H12 H12 H 0 1 N N N N N N 4.858 13.860 30.866 -0.839 -0.363 -0.722 H12 UEF 29 
UEF H13 H13 H 0 1 N N N N N N 6.833 12.531 31.250 2.337  2.794  0.274  H13 UEF 30 
UEF H14 H14 H 0 1 N N N N N N 5.996 7.051  32.679 3.910  -2.754 0.024  H14 UEF 31 
UEF H15 H15 H 0 1 N N N N N N 2.883 9.060  30.607 -0.139 -1.750 -0.468 H15 UEF 32 
# 
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 
UEF C03 C02 SING N N 1  
UEF C01 C02 SING N N 2  
UEF C06 C02 SING N N 3  
UEF C06 C05 SING N N 4  
UEF C02 C04 SING N N 5  
UEF C04 C05 SING N N 6  
UEF O09 C08 DOUB N N 7  
UEF C05 N07 SING N N 8  
UEF C08 N07 SING N N 9  
UEF C08 C10 SING N N 10 
UEF C10 N17 SING Y N 11 
UEF C10 C11 DOUB Y N 12 
UEF C16 N17 SING Y N 13 
UEF C16 N15 DOUB Y N 14 
UEF N17 C13 SING Y N 15 
UEF C11 S12 SING Y N 16 
UEF N15 C14 SING Y N 17 
UEF C13 S12 SING Y N 18 
UEF C13 C14 DOUB Y N 19 
UEF C01 H1  SING N N 20 
UEF C01 H2  SING N N 21 
UEF C01 H3  SING N N 22 
UEF C03 H4  SING N N 23 
UEF C03 H5  SING N N 24 
UEF C03 H6  SING N N 25 
UEF C04 H7  SING N N 26 
UEF C04 H8  SING N N 27 
UEF C05 H9  SING N N 28 
UEF C06 H10 SING N N 29 
UEF C06 H11 SING N N 30 
UEF N07 H12 SING N N 31 
UEF C11 H13 SING N N 32 
UEF C14 H14 SING N N 33 
UEF C16 H15 SING N N 34 
# 
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 
UEF InChI            InChI                1.06  "InChI=1S/C12H15N3OS/c1-12(2)3-8(4-12)14-11(16)9-6-17-10-5-13-7-15(9)10/h5-8H,3-4H2,1-2H3,(H,14,16)" 
UEF InChIKey         InChI                1.06  BGTUKELOHMTWLO-UHFFFAOYSA-N                                                                          
UEF SMILES_CANONICAL CACTVS               3.385 "CC1(C)CC(C1)NC(=O)c2csc3cncn23"                                                                     
UEF SMILES           CACTVS               3.385 "CC1(C)CC(C1)NC(=O)c2csc3cncn23"                                                                     
UEF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CC(C1)NC(=O)c2csc3n2cnc3)C"                                                                     
UEF SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CC(C1)NC(=O)c2csc3n2cnc3)C"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UEF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-(3,3-dimethylcyclobutyl)imidazo[5,1-b][1,3]thiazole-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 
UEF "Create component" 2023-02-02 PDBE 
UEF "Initial release"  2024-02-21 RCSB 
# 
