data_U3O
# 
_chem_comp.id                                    U3O 
_chem_comp.name                                  "(2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 Cl2 F3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-24 
_chem_comp.pdbx_modified_date                    2023-04-07 
_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                        411.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U3O 
_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        8CAA 
_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.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 
U3O C2   C1  C  0 1 Y N N 4.854  -5.485 -37.314 -4.003 0.012  -0.601 C2   U3O 1  
U3O C3   C2  C  0 1 Y N N 5.179  -4.193 -37.730 -2.925 0.760  -1.036 C3   U3O 2  
U3O C4   C3  C  0 1 Y N N 4.848  -3.084 -36.946 -1.776 0.827  -0.272 C4   U3O 3  
U3O C5   C4  C  0 1 Y N N 4.218  -3.281 -35.717 -1.704 0.143  0.932  C5   U3O 4  
U3O C6   C5  C  0 1 Y N N 3.887  -4.570 -35.332 -2.788 -0.608 1.367  C6   U3O 5  
U3O C7   C6  C  0 1 N N N 5.164  -6.695 -38.189 -5.253 -0.064 -1.440 C7   U3O 6  
U3O C13  C7  C  0 1 Y N N 4.436  -0.959 -34.986 0.490  0.887  1.183  C13  U3O 7  
U3O C14  C8  C  0 1 Y N N 3.549  0.115  -34.965 1.555  0.196  0.628  C14  U3O 8  
U3O C17  C9  C  0 1 Y N N 6.326  0.575  -35.222 1.586  2.969  0.706  C17  U3O 9  
U3O C18  C10 C  0 1 Y N N 5.819  -0.723 -35.084 0.507  2.274  1.221  C18  U3O 10 
U3O C20  C11 C  0 1 N N R 1.333  2.075  -35.108 3.592  -1.714 -0.244 C20  U3O 11 
U3O C21  C12 C  0 1 N N N 1.021  1.629  -36.564 3.735  -1.981 1.255  C21  U3O 12 
U3O C22  C13 C  0 1 N N N 0.273  3.060  -34.654 4.531  -2.612 -1.007 C22  U3O 13 
U3O C1   C14 C  0 1 Y N N 4.197  -5.673 -36.108 -3.935 -0.672 0.599  C1   U3O 14 
U3O F8   F1  F  0 1 N N N 4.699  -6.499 -39.440 -4.917 0.071  -2.791 F8   U3O 15 
U3O F9   F2  F  0 1 N N N 6.489  -6.890 -38.243 -5.878 -1.299 -1.236 F9   U3O 16 
U3O F10  F3  F  0 1 N N N 4.579  -7.809 -37.692 -6.125 0.966  -1.072 F10  U3O 17 
U3O CL11 CL1 CL 0 0 N N N 3.002  -4.815 -33.862 -2.703 -1.467 2.874  CL11 U3O 18 
U3O O12  O1  O  0 1 N N N 3.870  -2.231 -34.874 -0.574 0.207  1.685  O12  U3O 19 
U3O C15  C15 C  0 1 Y N N 4.054  1.401  -35.092 2.641  0.894  0.116  C15  U3O 20 
U3O C16  C16 C  0 1 Y N N 5.423  1.635  -35.214 2.655  2.284  0.162  C16  U3O 21 
U3O S19  S1  S  0 1 N N N 3.009  2.817  -35.049 3.998  0.020  -0.591 S19  U3O 22 
U3O O23  O2  O  0 1 N N N -0.901 2.821  -34.896 5.622  -2.208 -1.332 O23  U3O 23 
U3O O24  O3  O  0 1 N N N 0.661  4.184  -34.032 4.156  -3.861 -1.324 O24  U3O 24 
U3O CL25 CL2 CL 0 0 N N N 5.946  3.305  -35.268 4.008  3.159  -0.485 CL25 U3O 25 
U3O H1   H1  H  0 1 N N N 5.692  -4.048 -38.669 -2.981 1.293  -1.974 H1   U3O 26 
U3O H2   H2  H  0 1 N N N 5.077  -2.086 -37.288 -0.934 1.412  -0.612 H2   U3O 27 
U3O H3   H3  H  0 1 N N N 2.488  -0.050 -34.852 1.541  -0.883 0.594  H3   U3O 28 
U3O H4   H4  H  0 1 N N N 7.386  0.749  -35.331 1.598  4.048  0.741  H4   U3O 29 
U3O H5   H5  H  0 1 N N N 6.503  -1.558 -35.052 -0.324 2.812  1.654  H5   U3O 30 
U3O H6   H6  H  0 1 N N N 1.351  1.198  -34.444 2.566  -1.916 -0.553 H6   U3O 31 
U3O H7   H7  H  0 1 N N N 0.016  1.183  -36.604 4.780  -1.867 1.546  H7   U3O 32 
U3O H8   H8  H  0 1 N N N 1.061  2.502  -37.231 3.124  -1.270 1.811  H8   U3O 33 
U3O H9   H9  H  0 1 N N N 1.765  0.886  -36.887 3.405  -2.996 1.477  H9   U3O 34 
U3O H10  H10 H  0 1 N N N 3.931  -6.666 -35.779 -4.779 -1.255 0.936  H10  U3O 35 
U3O H11  H11 H  0 1 N N N -0.101 4.715  -33.833 4.793  -4.400 -1.814 H11  U3O 36 
# 
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 
U3O F8   C7   SING N N 1  
U3O F9   C7   SING N N 2  
U3O C7   F10  SING N N 3  
U3O C7   C2   SING N N 4  
U3O C3   C2   DOUB Y N 5  
U3O C3   C4   SING Y N 6  
U3O C2   C1   SING Y N 7  
U3O C4   C5   DOUB Y N 8  
U3O C21  C20  SING N N 9  
U3O C1   C6   DOUB Y N 10 
U3O C5   C6   SING Y N 11 
U3O C5   O12  SING N N 12 
U3O C6   CL11 SING N N 13 
U3O CL25 C16  SING N N 14 
U3O C17  C16  DOUB Y N 15 
U3O C17  C18  SING Y N 16 
U3O C16  C15  SING Y N 17 
U3O C20  S19  SING N N 18 
U3O C20  C22  SING N N 19 
U3O C15  S19  SING N N 20 
U3O C15  C14  DOUB Y N 21 
U3O C18  C13  DOUB Y N 22 
U3O C13  C14  SING Y N 23 
U3O C13  O12  SING N N 24 
U3O O23  C22  DOUB N N 25 
U3O C22  O24  SING N N 26 
U3O C3   H1   SING N N 27 
U3O C4   H2   SING N N 28 
U3O C14  H3   SING N N 29 
U3O C17  H4   SING N N 30 
U3O C18  H5   SING N N 31 
U3O C20  H6   SING N N 32 
U3O C21  H7   SING N N 33 
U3O C21  H8   SING N N 34 
U3O C21  H9   SING N N 35 
U3O C1   H10  SING N N 36 
U3O O24  H11  SING N N 37 
# 
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 
U3O InChI            InChI                1.06  "InChI=1S/C16H11Cl2F3O3S/c1-8(15(22)23)25-14-7-10(3-4-11(14)17)24-13-5-2-9(6-12(13)18)16(19,20)21/h2-8H,1H3,(H,22,23)/t8-/m1/s1" 
U3O InChIKey         InChI                1.06  NFVBERYRRKUMCL-MRVPVSSYSA-N                                                                                                      
U3O SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O"                                                                              
U3O SMILES           CACTVS               3.385 "C[CH](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O"                                                                                
U3O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F"                                                                               
U3O SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           U3O 
_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})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic 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 
U3O "Create component" 2023-01-24 PDBE 
U3O "Initial release"  2023-04-12 RCSB 
# 
