data_UXU
# 
_chem_comp.id                                    UXU 
_chem_comp.name                                  "(4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 F4 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-15 
_chem_comp.pdbx_modified_date                    2023-07-14 
_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                        366.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UXU 
_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        8CK3 
_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 
UXU C1  C1  C 0 1 N N S 9.395  0.678  11.345 -2.227 -1.588 -0.382 C1  UXU 1  
UXU C2  C2  C 0 1 N N N 10.196 0.660  12.637 -1.273 -2.729 0.021  C2  UXU 2  
UXU C3  C3  C 0 1 Y N N 10.400 0.083  10.395 -1.400 -0.311 -0.244 C3  UXU 3  
UXU O4  O1  O 0 1 N N N 9.006  1.981  10.938 -3.353 -1.549 0.497  O4  UXU 4  
UXU C8  C4  C 0 1 Y N N 10.395 -0.376 9.107  -1.658 1.012  -0.145 C8  UXU 5  
UXU C9  C5  C 0 1 Y N N 11.706 0.074  10.960 -0.053 -0.636 -0.217 C9  UXU 6  
UXU C12 C6  C 0 1 Y N N 12.678 -0.343 10.075 0.777  0.438  -0.096 C12 UXU 7  
UXU C15 C7  C 0 1 N N N 7.922  -1.661 9.144  -3.752 1.765  1.599  C15 UXU 8  
UXU C16 C8  C 0 1 Y N N 14.137 -0.496 10.244 2.253  0.367  -0.043 C16 UXU 9  
UXU C19 C9  C 0 1 Y N N 16.349 0.167  9.693  4.278  -0.928 -0.076 C19 UXU 10 
UXU C20 C10 C 0 1 Y N N 16.021 -1.706 11.034 4.385  1.463  0.131  C20 UXU 11 
UXU C21 C11 C 0 1 Y N N 16.905 -0.880 10.384 5.020  0.234  0.054  C21 UXU 12 
UXU C5  C12 C 0 1 N N N 11.671 0.753  12.310 0.108  -2.149 -0.336 C5  UXU 13 
UXU F6  F1  F 0 1 N N N 9.749  1.589  13.532 -1.367 -2.994 1.391  F6  UXU 14 
UXU F7  F2  F 0 1 N N N 9.909  -0.479 13.334 -1.536 -3.882 -0.726 F7  UXU 15 
UXU S10 S1  S 0 1 Y N N 11.975 -0.740 8.520  -0.162 1.916  -0.011 S10 UXU 16 
UXU S11 S2  S 0 1 N N N 8.982  -0.682 8.150  -3.269 1.725  -0.150 S11 UXU 17 
UXU O13 O2  O 0 1 N N N 8.412  0.627  7.997  -3.067 3.043  -0.641 O13 UXU 18 
UXU O14 O3  O 0 1 N N N 9.323  -1.429 6.973  -4.065 0.791  -0.866 O14 UXU 19 
UXU C17 C13 C 0 1 Y N N 14.998 0.396  9.617  2.898  -0.868 -0.125 C17 UXU 20 
UXU C18 C14 C 0 1 Y N N 14.656 -1.562 10.973 3.006  1.535  0.082  C18 UXU 21 
UXU F22 F3  F 0 1 N N N 17.183 1.021  9.032  4.903  -2.123 -0.150 F22 UXU 22 
UXU F23 F4  F 0 1 N N N 16.530 -2.663 11.854 5.115  2.592  0.258  F23 UXU 23 
UXU H24 H1  H 0 1 N N N 8.524  0.012  11.437 -2.556 -1.716 -1.413 H24 UXU 24 
UXU H25 H2  H 0 1 N N N 8.373  2.330  11.555 -3.891 -2.353 0.483  H25 UXU 25 
UXU H29 H3  H 0 1 N N N 7.651  -1.102 10.052 -3.040 2.371  2.159  H29 UXU 26 
UXU H28 H4  H 0 1 N N N 7.011  -1.905 8.578  -4.748 2.197  1.691  H28 UXU 27 
UXU H30 H5  H 0 1 N N N 8.439  -2.590 9.426  -3.758 0.750  1.997  H30 UXU 28 
UXU H33 H6  H 0 1 N N N 17.972 -1.044 10.415 6.098  0.182  0.093  H33 UXU 29 
UXU H27 H7  H 0 1 N N N 12.284 0.216  13.049 0.861  -2.506 0.367  H27 UXU 30 
UXU H26 H8  H 0 1 N N N 12.006 1.799  12.246 0.382  -2.422 -1.355 H26 UXU 31 
UXU H31 H9  H 0 1 N N N 14.613 1.251  9.081  2.320  -1.775 -0.227 H31 UXU 32 
UXU H32 H10 H 0 1 N N N 14.003 -2.258 11.478 2.512  2.493  0.142  H32 UXU 33 
# 
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 
UXU O14 S11 DOUB N N 1  
UXU O13 S11 DOUB N N 2  
UXU S11 C8  SING N N 3  
UXU S11 C15 SING N N 4  
UXU S10 C8  SING Y N 5  
UXU S10 C12 SING Y N 6  
UXU F22 C19 SING N N 7  
UXU C8  C3  DOUB Y N 8  
UXU C17 C19 DOUB Y N 9  
UXU C17 C16 SING Y N 10 
UXU C19 C21 SING Y N 11 
UXU C12 C16 SING N N 12 
UXU C12 C9  DOUB Y N 13 
UXU C16 C18 DOUB Y N 14 
UXU C21 C20 DOUB Y N 15 
UXU C3  C9  SING Y N 16 
UXU C3  C1  SING N N 17 
UXU O4  C1  SING N N 18 
UXU C9  C5  SING N N 19 
UXU C18 C20 SING Y N 20 
UXU C20 F23 SING N N 21 
UXU C1  C2  SING N N 22 
UXU C5  C2  SING N N 23 
UXU C2  F7  SING N N 24 
UXU C2  F6  SING N N 25 
UXU C1  H24 SING N N 26 
UXU O4  H25 SING N N 27 
UXU C15 H29 SING N N 28 
UXU C15 H28 SING N N 29 
UXU C15 H30 SING N N 30 
UXU C21 H33 SING N N 31 
UXU C5  H27 SING N N 32 
UXU C5  H26 SING N N 33 
UXU C17 H31 SING N N 34 
UXU C18 H32 SING N N 35 
# 
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 
UXU InChI            InChI                1.06  "InChI=1S/C14H10F4O3S2/c1-23(20,21)13-10-9(5-14(17,18)12(10)19)11(22-13)6-2-7(15)4-8(16)3-6/h2-4,12,19H,5H2,1H3/t12-/m0/s1" 
UXU InChIKey         InChI                1.06  UWHUYKGCGHNLEP-LBPRGKRZSA-N                                                                                                 
UXU SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)c1sc(c2CC(F)(F)[C@@H](O)c12)c3cc(F)cc(F)c3"                                                                    
UXU SMILES           CACTVS               3.385 "C[S](=O)(=O)c1sc(c2CC(F)(F)[CH](O)c12)c3cc(F)cc(F)c3"                                                                      
UXU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC([C@H]2O)(F)F"                                                                       
UXU SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC(C2O)(F)F"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           UXU 
_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        "(4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UXU "Create component" 2023-02-15 PDBE 
UXU "Initial release"  2023-07-19 RCSB 
# 
