data_Y0U
# 
_chem_comp.id                                    Y0U 
_chem_comp.name                                  "(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-09 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        314.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y0U 
_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        7G4E 
_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_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 
Y0U N1  N1  N 0 1 N N N N N N -14.976 8.873  48.929 3.133  -1.498 -0.098 N1  Y0U 1  
Y0U C4  C1  C 0 1 N N N N N N -15.439 7.823  48.174 2.096  -2.305 -0.142 C4  Y0U 2  
Y0U C5  C2  C 0 1 N N N N N N -14.366 7.151  47.372 0.790  -1.635 -0.001 C5  Y0U 3  
Y0U C7  C3  C 0 1 N N N N N N -14.613 6.104  46.569 -0.445 -2.195 -0.006 C7  Y0U 4  
Y0U C10 C4  C 0 1 Y N N N N N -12.029 3.767  44.066 -3.892 0.275  -0.016 C10 Y0U 5  
Y0U C13 C5  C 0 1 Y N N N N N -13.330 3.360  44.342 -3.989 -1.041 0.402  C13 Y0U 6  
Y0U C15 C6  C 0 1 Y N N N N N -14.158 4.120  45.151 -2.873 -1.851 0.408  C15 Y0U 7  
Y0U C17 C7  C 0 1 N N N N N N -11.538 10.226 49.238 3.739  2.190  0.303  C17 Y0U 8  
Y0U C20 C8  C 0 1 N N N N N N -10.209 2.035  44.026 -6.173 0.543  -0.952 C20 Y0U 9  
Y0U C21 C9  C 0 1 N N N N N N -11.242 11.446 50.105 5.003  2.852  -0.297 C21 Y0U 10 
Y0U C22 C10 C 0 1 N N N N N N -12.381 11.543 51.072 6.110  1.848  0.121  C22 Y0U 11 
Y0U C11 C11 C 0 1 Y N N N N N -13.717 5.317  45.715 -1.640 -1.339 -0.010 C11 Y0U 12 
Y0U C12 C12 C 0 1 Y N N N N N -11.583 4.959  44.625 -2.676 0.789  -0.431 C12 Y0U 13 
Y0U C14 C13 C 0 1 Y N N N N N -12.410 5.718  45.433 -1.550 -0.007 -0.431 C14 Y0U 14 
Y0U C16 C14 C 0 1 N N N N N N -13.578 10.980 50.332 5.394  0.485  0.024  C16 Y0U 15 
Y0U C18 C15 C 0 1 N N N N N N -11.937 2.028  42.239 -5.683 1.252  1.393  C18 Y0U 16 
Y0U C19 C16 C 0 1 N N N N N N -10.225 3.835  42.319 -4.744 2.547  -0.526 C19 Y0U 17 
Y0U C2  C17 C 0 1 N N N N N N -13.679 9.052  48.773 2.964  -0.206 0.061  C2  Y0U 18 
Y0U C9  C18 C 0 1 N N N N N N -11.111 2.926  43.170 -5.118 1.151  -0.025 C9  Y0U 19 
Y0U N6  N2  N 0 1 N N N N N N -12.984 10.015 49.402 3.950  0.742  0.124  N6  Y0U 20 
Y0U O8  O1  O 0 1 N N N N N N -16.613 7.454  48.145 2.205  -3.511 -0.289 O8  Y0U 21 
Y0U S3  S1  S 0 1 N N N N N N -12.866 7.950  47.678 1.218  0.079  0.179  S3  Y0U 22 
Y0U H23 H1  H 0 1 N N N N N N -15.645 5.788  46.548 -0.550 -3.270 -0.008 H23 Y0U 23 
Y0U H25 H2  H 0 1 N N N N N N -13.700 2.438  43.919 -4.942 -1.435 0.724  H25 Y0U 24 
Y0U H27 H3  H 0 1 N N N N N N -15.164 3.780  45.349 -2.951 -2.877 0.735  H27 Y0U 25 
Y0U H30 H4  H 0 1 N N N N N N -10.973 9.350  49.589 3.650  2.432  1.362  H30 Y0U 26 
Y0U H31 H5  H 0 1 N N N N N N -11.289 10.425 48.185 2.848  2.515  -0.235 H31 Y0U 27 
Y0U H40 H6  H 0 1 N N N N N N -9.556  1.438  43.373 -6.439 -0.452 -0.596 H40 Y0U 28 
Y0U H39 H7  H 0 1 N N N N N N -9.592  2.663  44.685 -7.060 1.176  -0.959 H39 Y0U 29 
Y0U H38 H8  H 0 1 N N N N N N -10.830 1.363  44.637 -5.770 0.471  -1.963 H38 Y0U 30 
Y0U H41 H9  H 0 1 N N N N N N -10.292 11.312 50.644 4.930  2.922  -1.383 H41 Y0U 31 
Y0U H42 H10 H 0 1 N N N N N N -11.187 12.353 49.485 5.179  3.833  0.145  H42 Y0U 32 
Y0U H44 H11 H 0 1 N N N N N N -12.560 12.591 51.354 6.952  1.892  -0.570 H44 Y0U 33 
Y0U H43 H12 H 0 1 N N N N N N -12.172 10.951 51.975 6.440  2.041  1.142  H43 Y0U 34 
Y0U H24 H13 H 0 1 N N N N N N -10.577 5.297  44.426 -2.608 1.817  -0.757 H24 Y0U 35 
Y0U H26 H14 H 0 1 N N N N N N -12.037 6.640  45.854 -0.602 0.396  -0.755 H26 Y0U 36 
Y0U H29 H15 H 0 1 N N N N N N -14.112 11.773 49.788 5.621  0.014  -0.933 H29 Y0U 37 
Y0U H28 H16 H 0 1 N N N N N N -14.270 10.482 51.026 5.715  -0.162 0.840  H28 Y0U 38 
Y0U H33 H17 H 0 1 N N N N N N -11.261 1.434  41.606 -4.932 1.685  2.053  H33 Y0U 39 
Y0U H34 H18 H 0 1 N N N N N N -12.563 1.353  42.841 -6.570 1.885  1.387  H34 Y0U 40 
Y0U H32 H19 H 0 1 N N N N N N -12.580 2.653  41.602 -5.950 0.257  1.750  H32 Y0U 41 
Y0U H36 H20 H 0 1 N N N N N N -9.572  3.220  41.682 -4.341 2.475  -1.536 H36 Y0U 42 
Y0U H35 H21 H 0 1 N N N N N N -10.857 4.475  41.686 -5.630 3.181  -0.532 H35 Y0U 43 
Y0U H37 H22 H 0 1 N N N N N N -9.608  4.465  42.976 -3.992 2.981  0.135  H37 Y0U 44 
# 
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 
Y0U N1  C2  DOUB N N 1  
Y0U N1  C4  SING N N 2  
Y0U C2  S3  SING N N 3  
Y0U C2  N6  SING N N 4  
Y0U S3  C5  SING N N 5  
Y0U C4  C5  SING N N 6  
Y0U C4  O8  DOUB N N 7  
Y0U C5  C7  DOUB N Z 8  
Y0U N6  C16 SING N N 9  
Y0U N6  C17 SING N N 10 
Y0U C7  C11 SING N N 11 
Y0U C9  C10 SING N N 12 
Y0U C9  C18 SING N N 13 
Y0U C9  C19 SING N N 14 
Y0U C9  C20 SING N N 15 
Y0U C10 C13 DOUB Y N 16 
Y0U C10 C12 SING Y N 17 
Y0U C11 C14 SING Y N 18 
Y0U C11 C15 DOUB Y N 19 
Y0U C12 C14 DOUB Y N 20 
Y0U C13 C15 SING Y N 21 
Y0U C16 C22 SING N N 22 
Y0U C17 C21 SING N N 23 
Y0U C21 C22 SING N N 24 
Y0U C7  H23 SING N N 25 
Y0U C13 H25 SING N N 26 
Y0U C15 H27 SING N N 27 
Y0U C17 H30 SING N N 28 
Y0U C17 H31 SING N N 29 
Y0U C20 H40 SING N N 30 
Y0U C20 H39 SING N N 31 
Y0U C20 H38 SING N N 32 
Y0U C21 H41 SING N N 33 
Y0U C21 H42 SING N N 34 
Y0U C22 H44 SING N N 35 
Y0U C22 H43 SING N N 36 
Y0U C12 H24 SING N N 37 
Y0U C14 H26 SING N N 38 
Y0U C16 H29 SING N N 39 
Y0U C16 H28 SING N N 40 
Y0U C18 H33 SING N N 41 
Y0U C18 H34 SING N N 42 
Y0U C18 H32 SING N N 43 
Y0U C19 H36 SING N N 44 
Y0U C19 H35 SING N N 45 
Y0U C19 H37 SING N N 46 
# 
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 
Y0U SMILES           ACDLabs              12.01 "CC(C)(C)c1ccc(cc1)/C=C1\SC(=NC1=O)N1CCCC1"                                                                         
Y0U InChI            InChI                1.06  "InChI=1S/C18H22N2OS/c1-18(2,3)14-8-6-13(7-9-14)12-15-16(21)19-17(22-15)20-10-4-5-11-20/h6-9,12H,4-5,10-11H2,1-3H3" 
Y0U InChIKey         InChI                1.06  IVDFKPMUDCRTNH-UHFFFAOYSA-N                                                                                         
Y0U SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)/C=C/2SC(=NC/2=O)N3CCCC3"                                                                        
Y0U SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C=C2SC(=NC2=O)N3CCCC3"                                                                           
Y0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)/C=C\2/C(=O)N=C(S2)N3CCCC3"                                                                      
Y0U SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C=C2C(=O)N=C(S2)N3CCCC3"                                                                         
# 
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 
Y0U "SYSTEMATIC NAME" ACDLabs              12.01 "(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one" 
Y0U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{Z})-5-[(4-~{tert}-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y0U "Create component" 2023-06-09 RCSB 
Y0U "Initial release"  2024-12-18 RCSB 
# 
