data_W9H
# 
_chem_comp.id                                    W9H 
_chem_comp.name                                  "2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-27 
_chem_comp.pdbx_modified_date                    2024-09-20 
_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                        295.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W9H 
_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        8UBQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
W9H C10  C1  C 0 1 Y N N N N N 19.273 -7.927  1.614 -2.895 0.727  1.098  C10  W9H 1  
W9H C13  C2  C 0 1 N N N N N N 19.401 -13.096 5.001 2.396  0.032  -1.671 C13  W9H 2  
W9H C15  C3  C 0 1 Y N N N N N 17.401 -14.197 5.915 4.113  -0.557 0.052  C15  W9H 3  
W9H C17  C4  C 0 1 Y N N N N N 16.385 -16.239 4.970 5.039  1.102  1.510  C17  W9H 4  
W9H C02  C5  C 0 1 N N N N N N 16.737 -9.994  1.370 -2.069 -2.159 0.407  C02  W9H 5  
W9H C03  C6  C 0 1 Y N N N N N 17.763 -10.625 2.295 -0.989 -1.346 -0.151 C03  W9H 6  
W9H C04  C7  C 0 1 Y N N N N N 19.152 -10.216 2.495 -1.033 0.011  -0.397 C04  W9H 7  
W9H C05  C8  C 0 1 Y N N N N N 19.899 -9.058  1.855 -2.223 0.849  -0.118 C05  W9H 8  
W9H C06  C9  C 0 1 Y N N N N N 21.378 -9.200  1.545 -2.675 1.762  -1.071 C06  W9H 9  
W9H C07  C10 C 0 1 Y N N N N N 22.030 -8.189  1.006 -3.784 2.539  -0.805 C07  W9H 10 
W9H C08  C11 C 0 1 Y N N N N N 21.302 -6.880  0.710 -4.447 2.414  0.403  C08  W9H 11 
W9H C09  C12 C 0 1 Y N N N N N 20.025 -6.757  0.994 -4.006 1.506  1.349  C09  W9H 12 
W9H C12  C13 C 0 1 Y N N N N N 18.967 -12.073 3.976 1.052  -0.342 -1.101 C12  W9H 13 
W9H C14  C14 C 0 1 Y N N N N N 18.340 -14.186 4.993 3.330  0.410  -0.550 C14  W9H 14 
W9H C16  C15 C 0 1 Y N N N N N 16.352 -15.306 5.901 4.965  -0.212 1.085  C16  W9H 15 
W9H C18  C16 C 0 1 Y N N N N N 17.474 -16.218 3.902 4.260  2.070  0.903  C18  W9H 16 
W9H C19  C17 C 0 1 Y N N N N N 18.375 -15.258 3.910 3.404  1.723  -0.125 C19  W9H 17 
W9H N11  N1  N 0 1 Y N N N N N 19.763 -11.096 3.472 0.085  0.490  -0.904 N11  W9H 18 
W9H O01  O1  O 0 1 N N N N N N 17.108 -9.450  0.296 -3.168 -1.669 0.585  O01  W9H 19 
W9H O21  O2  O 0 1 N N N N N N 15.521 -10.032 1.707 -1.847 -3.451 0.723  O21  W9H 20 
W9H S20  S1  S 0 1 Y N N N N N 17.417 -11.984 3.285 0.608  -1.921 -0.625 S20  W9H 21 
W9H H101 H1  H 0 0 N N N N N N 18.225 -7.828  1.856 -2.549 0.022  1.839  H101 W9H 22 
W9H H132 H2  H 0 0 N N N N N N 20.380 -13.516 4.729 2.808  -0.817 -2.217 H132 W9H 23 
W9H H131 H3  H 0 0 N N N N N N 19.464 -12.634 5.997 2.281  0.878  -2.349 H131 W9H 24 
W9H H151 H4  H 0 0 N N N N N N 17.373 -13.429 6.674 4.055  -1.583 -0.280 H151 W9H 25 
W9H H171 H5  H 0 0 N N N N N N 15.639 -17.020 4.963 5.705  1.372  2.316  H171 W9H 26 
W9H H061 H6  H 0 0 N N N N N N 21.893 -10.124 1.765 -2.159 1.860  -2.014 H061 W9H 27 
W9H H071 H7  H 0 0 N N N N N N 23.080 -8.287  0.774 -4.135 3.246  -1.542 H071 W9H 28 
W9H H081 H8  H 0 0 N N N N N N 21.838 -6.054  0.266 -5.317 3.021  0.604  H081 W9H 29 
W9H H091 H9  H 0 0 N N N N N N 19.511 -5.830  0.789 -4.528 1.413  2.291  H091 W9H 30 
W9H H161 H10 H 0 0 N N N N N N 15.580 -15.326 6.656 5.573  -0.968 1.559  H161 W9H 31 
W9H H181 H11 H 0 0 N N N N N N 17.506 -16.986 3.144 4.318  3.096  1.235  H181 W9H 32 
W9H H191 H12 H 0 0 N N N N N N 19.140 -15.230 3.148 2.796  2.479  -0.600 H191 W9H 33 
W9H H1   H13 H 0 1 N N N N N N 14.994 -9.604  1.042 -2.619 -3.906 1.085  H1   W9H 34 
# 
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 
W9H O01 C02  DOUB N N 1  
W9H C08 C09  DOUB Y N 2  
W9H C08 C07  SING Y N 3  
W9H C09 C10  SING Y N 4  
W9H C07 C06  DOUB Y N 5  
W9H C02 O21  SING N N 6  
W9H C02 C03  SING N N 7  
W9H C06 C05  SING Y N 8  
W9H C10 C05  DOUB Y N 9  
W9H C05 C04  SING N N 10 
W9H C03 C04  DOUB Y N 11 
W9H C03 S20  SING Y N 12 
W9H C04 N11  SING Y N 13 
W9H S20 C12  SING Y N 14 
W9H N11 C12  DOUB Y N 15 
W9H C18 C19  DOUB Y N 16 
W9H C18 C17  SING Y N 17 
W9H C19 C14  SING Y N 18 
W9H C12 C13  SING N N 19 
W9H C17 C16  DOUB Y N 20 
W9H C14 C13  SING N N 21 
W9H C14 C15  DOUB Y N 22 
W9H C16 C15  SING Y N 23 
W9H C10 H101 SING N N 24 
W9H C13 H132 SING N N 25 
W9H C13 H131 SING N N 26 
W9H C15 H151 SING N N 27 
W9H C17 H171 SING N N 28 
W9H C06 H061 SING N N 29 
W9H C07 H071 SING N N 30 
W9H C08 H081 SING N N 31 
W9H C09 H091 SING N N 32 
W9H C16 H161 SING N N 33 
W9H C18 H181 SING N N 34 
W9H C19 H191 SING N N 35 
W9H O21 H1   SING N N 36 
# 
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 
W9H SMILES           ACDLabs              12.01 "O=C(O)c1sc(Cc2ccccc2)nc1c1ccccc1"                                                                          
W9H InChI            InChI                1.06  "InChI=1S/C17H13NO2S/c19-17(20)16-15(13-9-5-2-6-10-13)18-14(21-16)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,19,20)" 
W9H InChIKey         InChI                1.06  MKDPSENJELZGTK-UHFFFAOYSA-N                                                                                 
W9H SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1sc(Cc2ccccc2)nc1c3ccccc3"                                                                          
W9H SMILES           CACTVS               3.385 "OC(=O)c1sc(Cc2ccccc2)nc1c3ccccc3"                                                                          
W9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2nc(c(s2)C(=O)O)c3ccccc3"                                                                      
W9H SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2nc(c(s2)C(=O)O)c3ccccc3"                                                                      
# 
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 
W9H "SYSTEMATIC NAME" ACDLabs              12.01 "2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid"         
W9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-phenyl-2-(phenylmethyl)-1,3-thiazole-5-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 
W9H "Create component" 2023-09-27 RCSB 
W9H "Initial release"  2024-09-25 RCSB 
# 
