data_9UJ
# 
_chem_comp.id                                    9UJ 
_chem_comp.name                                  "(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 Cl N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TUG-1375 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-20 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        442.915 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9UJ 
_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        8J22 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
9UJ C09  C1  C  0 1 N N R N N N 110.166 114.983 129.746 -3.968 0.670  -0.491 C09  9UJ 1  
9UJ C10  C2  C  0 1 N N R N N N 109.877 115.020 132.240 -2.033 -0.835 -0.820 C10  9UJ 2  
9UJ C11  C3  C  0 1 N N N N N N 111.182 116.070 130.186 -4.602 -0.654 0.019  C11  9UJ 3  
9UJ C12  C4  C  0 1 Y N N N N N 110.969 114.257 133.001 -1.118 -1.302 0.282  C12  9UJ 4  
9UJ C13  C5  C  0 1 N N N N N N 108.123 113.729 130.918 -1.677 1.565  -0.349 C13  9UJ 5  
9UJ C14  C6  C  0 1 N N N N N N 111.042 113.839 129.045 -4.329 1.794  0.446  C14  9UJ 6  
9UJ C15  C7  C  0 1 Y N N N N N 107.227 113.249 132.138 -0.221 1.335  -0.272 C15  9UJ 7  
9UJ C16  C8  C  0 1 Y N N N N N 111.296 112.902 132.866 -0.110 -2.209 0.006  C16  9UJ 8  
9UJ C17  C9  C  0 1 Y N N N N N 111.762 114.944 133.941 -1.282 -0.821 1.567  C17  9UJ 9  
9UJ C18  C10 C  0 1 Y N N N N N 107.505 112.162 132.988 0.333  0.175  -0.819 C18  9UJ 10 
9UJ C19  C11 C  0 1 Y N N N N N 106.021 113.880 132.475 0.605  2.280  0.343  C19  9UJ 11 
9UJ C20  C12 C  0 1 Y N N N N N 105.478 112.409 134.387 2.514  0.903  -0.127 C20  9UJ 12 
9UJ C21  C13 C  0 1 Y N N N N N 112.311 112.271 133.592 0.729  -2.638 1.019  C21  9UJ 13 
9UJ C22  C14 C  0 1 Y N N N N N 112.775 114.334 134.673 -0.443 -1.250 2.578  C22  9UJ 14 
9UJ C23  C15 C  0 1 Y N N N N N 106.679 111.764 134.060 1.691  -0.039 -0.746 C23  9UJ 15 
9UJ C24  C16 C  0 1 Y N N N N N 105.190 113.487 133.541 1.962  2.065  0.414  C24  9UJ 16 
9UJ C25  C17 C  0 1 Y N N N N N 104.584 112.017 135.503 3.976  0.672  -0.049 C25  9UJ 17 
9UJ C26  C18 C  0 1 Y N N N N N 113.061 112.986 134.505 0.561  -2.161 2.305  C26  9UJ 18 
9UJ C27  C19 C  0 1 Y N N N N N 104.084 112.805 136.530 4.641  -0.316 0.623  C27  9UJ 19 
9UJ C28  C20 C  0 1 Y N N N N N 103.990 110.721 135.833 5.019  1.422  -0.662 C28  9UJ 20 
9UJ C29  C21 C  0 1 N N N N N N 104.220 114.223 136.898 4.029  -1.415 1.454  C29  9UJ 21 
9UJ C30  C22 C  0 1 N N N N N N 104.133 109.435 135.119 4.865  2.637  -1.539 C30  9UJ 22 
9UJ N07  N1  N  0 1 N N N N N N 109.313 114.517 130.971 -2.514 0.527  -0.542 N07  9UJ 23 
9UJ N08  N2  N  0 1 Y N N N N N 103.235 110.809 136.944 6.133  0.848  -0.314 N08  9UJ 24 
9UJ O03  O1  O  0 1 N N N N N N 110.748 113.582 127.865 -3.702 1.956  1.466  O03  9UJ 25 
9UJ O04  O2  O  0 1 N N N N N N 107.736 113.368 129.817 -2.122 2.692  -0.238 O04  9UJ 26 
9UJ O05  O3  O  0 1 N N N N N N 111.935 113.302 129.723 -5.348 2.615  0.147  O05  9UJ 27 
9UJ O06  O4  O  0 1 Y N N N N N 103.286 112.070 137.373 5.945  -0.112 0.395  O06  9UJ 28 
9UJ S02  S1  S  0 1 N N N N N N 110.503 116.679 131.744 -3.547 -1.871 -0.875 S02  9UJ 29 
9UJ CL01 CL1 CL 0 0 N N N N N N 110.485 111.862 131.794 0.100  -2.808 -1.609 CL01 9UJ 30 
9UJ H1   H1  H  0 1 N N N N N N 109.492 115.412 128.990 -4.346 0.894  -1.488 H1   9UJ 31 
9UJ H2   H2  H  0 1 N N N N N N 109.052 115.224 132.939 -1.516 -0.865 -1.780 H2   9UJ 32 
9UJ H3   H3  H  0 1 N N N N N N 112.181 115.636 130.336 -4.496 -0.754 1.099  H3   9UJ 33 
9UJ H4   H4  H  0 1 N N N N N N 111.241 116.877 129.441 -5.646 -0.735 -0.283 H4   9UJ 34 
9UJ H5   H5  H  0 1 N N N N N N 111.574 115.995 134.101 -2.066 -0.110 1.782  H5   9UJ 35 
9UJ H6   H6  H  0 1 N N N N N N 108.408 111.597 132.808 -0.303 -0.554 -1.298 H6   9UJ 36 
9UJ H7   H7  H  0 1 N N N N N N 105.709 114.723 131.877 0.178  3.180  0.762  H7   9UJ 37 
9UJ H8   H8  H  0 1 N N N N N N 112.509 111.221 133.438 1.516  -3.346 0.804  H8   9UJ 38 
9UJ H9   H9  H  0 1 N N N N N N 113.346 114.916 135.381 -0.571 -0.873 3.582  H9   9UJ 39 
9UJ H10  H10 H  0 1 N N N N N N 106.987 110.920 134.659 2.119  -0.936 -1.169 H10  9UJ 40 
9UJ H11  H11 H  0 1 N N N N N N 104.283 114.046 133.716 2.600  2.795  0.889  H11  9UJ 41 
9UJ H12  H12 H  0 1 N N N N N N 113.847 112.510 135.072 1.216  -2.496 3.095  H12  9UJ 42 
9UJ H13  H13 H  0 1 N N N N N N 103.636 114.424 137.808 3.830  -2.281 0.822  H13  9UJ 43 
9UJ H14  H14 H  0 1 N N N N N N 105.279 114.453 137.084 4.719  -1.696 2.250  H14  9UJ 44 
9UJ H15  H15 H  0 1 N N N N N N 103.847 114.852 136.076 3.095  -1.062 1.891  H15  9UJ 45 
9UJ H16  H16 H  0 1 N N N N N N 103.552 108.659 135.639 4.880  3.535  -0.922 H16  9UJ 46 
9UJ H17  H17 H  0 1 N N N N N N 103.760 109.544 134.090 5.685  2.675  -2.256 H17  9UJ 47 
9UJ H18  H18 H  0 1 N N N N N N 105.194 109.145 135.096 3.917  2.581  -2.075 H18  9UJ 48 
9UJ H19  H19 H  0 1 N N N N N N 112.379 112.645 129.200 -5.542 3.321  0.779  H19  9UJ 49 
# 
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 
9UJ O03  C14 DOUB N N 1  
9UJ C14  O05 SING N N 2  
9UJ C14  C09 SING N N 3  
9UJ C09  C11 SING N N 4  
9UJ C09  N07 SING N N 5  
9UJ O04  C13 DOUB N N 6  
9UJ C11  S02 SING N N 7  
9UJ C13  N07 SING N N 8  
9UJ C13  C15 SING N N 9  
9UJ N07  C10 SING N N 10 
9UJ S02  C10 SING N N 11 
9UJ CL01 C16 SING N N 12 
9UJ C15  C19 DOUB Y N 13 
9UJ C15  C18 SING Y N 14 
9UJ C10  C12 SING N N 15 
9UJ C19  C24 SING Y N 16 
9UJ C16  C12 DOUB Y N 17 
9UJ C16  C21 SING Y N 18 
9UJ C18  C23 DOUB Y N 19 
9UJ C12  C17 SING Y N 20 
9UJ C24  C20 DOUB Y N 21 
9UJ C21  C26 DOUB Y N 22 
9UJ C17  C22 DOUB Y N 23 
9UJ C23  C20 SING Y N 24 
9UJ C20  C25 SING N N 25 
9UJ C26  C22 SING Y N 26 
9UJ C30  C28 SING N N 27 
9UJ C25  C28 SING Y N 28 
9UJ C25  C27 DOUB Y N 29 
9UJ C28  N08 DOUB Y N 30 
9UJ C27  C29 SING N N 31 
9UJ C27  O06 SING Y N 32 
9UJ N08  O06 SING Y N 33 
9UJ C09  H1  SING N N 34 
9UJ C10  H2  SING N N 35 
9UJ C11  H3  SING N N 36 
9UJ C11  H4  SING N N 37 
9UJ C17  H5  SING N N 38 
9UJ C18  H6  SING N N 39 
9UJ C19  H7  SING N N 40 
9UJ C21  H8  SING N N 41 
9UJ C22  H9  SING N N 42 
9UJ C23  H10 SING N N 43 
9UJ C24  H11 SING N N 44 
9UJ C26  H12 SING N N 45 
9UJ C29  H13 SING N N 46 
9UJ C29  H14 SING N N 47 
9UJ C29  H15 SING N N 48 
9UJ C30  H16 SING N N 49 
9UJ C30  H17 SING N N 50 
9UJ C30  H18 SING N N 51 
9UJ O05  H19 SING N N 52 
# 
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 
9UJ InChI            InChI                1.06  "InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1" 
9UJ InChIKey         InChI                1.06  RZAMDGBOOPJHJQ-GHTZIAJQSA-N                                                                                                                                             
9UJ SMILES_CANONICAL CACTVS               3.385 "Cc1onc(C)c1c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(O)=O"                                                                                                         
9UJ SMILES           CACTVS               3.385 "Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3c4ccccc4Cl)C(O)=O"                                                                                                             
9UJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(=O)O"                                                                                                       
9UJ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3C(CSC3c4ccccc4Cl)C(=O)O"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           9UJ 
_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        "(2~{R},4~{R})-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9UJ "Create component" 2023-04-20 PDBC 
9UJ "Initial release"  2024-01-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      9UJ 
_pdbx_chem_comp_synonyms.name         TUG-1375 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
