data_YO6
# 
_chem_comp.id                                    YO6 
_chem_comp.name                                  "[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 F N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-13 
_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                        252.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YO6 
_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        7FTM 
_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 
YO6 C10 C1  C 0 1 Y N N N N N 9.516  -12.600 -23.598 -1.891 -0.721 -0.339 C10 YO6 1  
YO6 C11 C2  C 0 1 Y N N N N N 7.117  -11.597 -22.637 -4.549 -0.082 0.101  C11 YO6 2  
YO6 O12 O1  O 0 1 N N N N N N 12.843 -11.033 -18.759 5.895  -0.776 0.031  O12 YO6 3  
YO6 C15 C3  C 0 1 Y N N N N N 8.521  -12.207 -24.484 -2.769 -1.686 0.140  C15 YO6 4  
YO6 C16 C4  C 0 1 Y N N N N N 7.317  -11.708 -24.010 -4.094 -1.365 0.359  C16 YO6 5  
YO6 C17 C5  C 0 1 Y N N N N N 8.099  -11.984 -21.724 -3.676 0.881  -0.376 C17 YO6 6  
YO6 C1  C6  C 0 1 Y N N N N N 11.946 -13.245 -23.411 0.441  -0.106 -0.290 C1  YO6 7  
YO6 C14 C7  C 0 1 Y N N N N N 9.291  -12.490 -22.207 -2.350 0.565  -0.596 C14 YO6 8  
YO6 C3  C8  C 0 1 Y N N N N N 13.433 -12.970 -21.757 2.505  0.738  -0.237 C3  YO6 9  
YO6 C5  C9  C 0 1 N N N N N N 13.832 -12.410 -20.430 3.989  0.702  -0.495 C5  YO6 10 
YO6 C6  C10 C 0 1 Y N N N N N 14.193 -13.740 -22.587 1.898  1.776  0.340  C6  YO6 11 
YO6 C8  C11 C 0 1 N N N N N N 12.608 -12.052 -19.605 4.579  -0.533 0.134  C8  YO6 12 
YO6 F13 F1  F 0 1 N N N N N N 5.967  -11.113 -22.191 -5.845 0.230  0.317  F13 YO6 13 
YO6 N2  N1  N 0 1 Y N N N N N 12.150 -12.670 -22.219 1.699  -0.256 -0.565 N2  YO6 14 
YO6 N7  N2  N 0 1 N N N N N N 10.752 -13.121 -24.109 -0.548 -1.042 -0.556 N7  YO6 15 
YO6 O9  O2  O 0 1 N N N N N N 11.497 -12.557 -19.612 3.867  -1.306 0.731  O9  YO6 16 
YO6 S4  S1  S 0 1 Y N N N N N 13.338 -14.163 -24.013 0.178  1.411  0.452  S4  YO6 17 
YO6 H22 H1  H 0 1 N N N N N N 12.056 -10.847 -18.260 6.227  -1.581 0.451  H22 YO6 18 
YO6 H24 H2  H 0 1 N N N N N N 8.686  -12.291 -25.548 -2.415 -2.686 0.340  H24 YO6 19 
YO6 H25 H3  H 0 1 N N N N N N 6.542  -11.408 -24.700 -4.777 -2.114 0.731  H25 YO6 20 
YO6 H26 H4  H 0 1 N N N N N N 7.931  -11.890 -20.661 -4.032 1.881  -0.576 H26 YO6 21 
YO6 H23 H5  H 0 1 N N N N N N 10.058 -12.804 -21.515 -1.669 1.316  -0.968 H23 YO6 22 
YO6 H18 H6  H 0 1 N N N N N N 14.427 -13.159 -19.887 4.171  0.685  -1.570 H18 YO6 23 
YO6 H19 H7  H 0 1 N N N N N N 14.438 -11.505 -20.588 4.454  1.588  -0.063 H19 YO6 24 
YO6 H20 H8  H 0 1 N N N N N N 15.207 -14.045 -22.373 2.378  2.681  0.681  H20 YO6 25 
YO6 H21 H9  H 0 1 N N N N N N 10.753 -13.425 -25.062 -0.307 -1.920 -0.891 H21 YO6 26 
# 
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 
YO6 C1  N2  DOUB Y N 1  
YO6 C1  S4  SING Y N 2  
YO6 C1  N7  SING N N 3  
YO6 N2  C3  SING Y N 4  
YO6 C3  C5  SING N N 5  
YO6 C3  C6  DOUB Y N 6  
YO6 S4  C6  SING Y N 7  
YO6 C5  C8  SING N N 8  
YO6 N7  C10 SING N N 9  
YO6 C8  O9  DOUB N N 10 
YO6 C8  O12 SING N N 11 
YO6 C10 C14 DOUB Y N 12 
YO6 C10 C15 SING Y N 13 
YO6 C11 C16 SING Y N 14 
YO6 C11 F13 SING N N 15 
YO6 C11 C17 DOUB Y N 16 
YO6 C14 C17 SING Y N 17 
YO6 C15 C16 DOUB Y N 18 
YO6 O12 H22 SING N N 19 
YO6 C15 H24 SING N N 20 
YO6 C16 H25 SING N N 21 
YO6 C17 H26 SING N N 22 
YO6 C14 H23 SING N N 23 
YO6 C5  H18 SING N N 24 
YO6 C5  H19 SING N N 25 
YO6 C6  H20 SING N N 26 
YO6 N7  H21 SING N N 27 
# 
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 
YO6 SMILES           ACDLabs              12.01 "O=C(O)Cc1csc(Nc2ccc(F)cc2)n1"                                                                        
YO6 InChI            InChI                1.06  "InChI=1S/C11H9FN2O2S/c12-7-1-3-8(4-2-7)13-11-14-9(6-17-11)5-10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)" 
YO6 InChIKey         InChI                1.06  DKMOQDZYPOFTDL-UHFFFAOYSA-N                                                                           
YO6 SMILES_CANONICAL CACTVS               3.385 "OC(=O)Cc1csc(Nc2ccc(F)cc2)n1"                                                                        
YO6 SMILES           CACTVS               3.385 "OC(=O)Cc1csc(Nc2ccc(F)cc2)n1"                                                                        
YO6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Nc2nc(cs2)CC(=O)O)F"                                                                        
YO6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Nc2nc(cs2)CC(=O)O)F"                                                                        
# 
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 
YO6 "SYSTEMATIC NAME" ACDLabs              12.01 "[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid"           
YO6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl]ethanoic 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 
YO6 "Create component" 2023-02-13 RCSB 
YO6 "Initial release"  2024-02-21 RCSB 
# 
