data_WOI
# 
_chem_comp.id                                    WOI 
_chem_comp.name                                  "4-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 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                     2023-05-15 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        340.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WOI 
_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        7G1K 
_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.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 
WOI C10 C1  C 0 1 N N N 8.400  7.755 17.380 4.285  1.609  -0.197 C10 WOI 1  
WOI O12 O1  O 0 1 N N N 6.629  7.085 14.918 4.227  -1.647 1.113  O12 WOI 2  
WOI C13 C2  C 0 1 Y N N 5.531  7.070 21.239 -0.488 2.568  -0.004 C13 WOI 3  
WOI C15 C3  C 0 1 Y N N 2.272  4.469 18.851 -1.596 -2.388 -1.150 C15 WOI 4  
WOI C16 C4  C 0 1 Y N N 6.448  7.582 22.133 -1.821 2.158  -0.039 C16 WOI 5  
WOI C17 C5  C 0 1 Y N N 4.328  6.497 21.765 -0.185 3.928  0.046  C17 WOI 6  
WOI C18 C6  C 0 1 Y N N 0.247  6.347 18.494 -3.054 -1.946 1.165  C18 WOI 7  
WOI C19 C7  C 0 1 Y N N 1.124  4.436 19.648 -2.973 -2.310 -1.206 C19 WOI 8  
WOI C20 C8  C 0 1 Y N N 6.179  7.613 23.493 -2.830 3.098  -0.023 C20 WOI 9  
WOI C21 C9  C 0 1 Y N N 4.079  6.470 23.137 -1.203 4.859  0.062  C21 WOI 10 
WOI C22 C10 C 0 1 Y N N 0.137  5.399 19.480 -3.703 -2.089 -0.050 C22 WOI 11 
WOI C23 C11 C 0 1 Y N N 5.000  7.050 23.972 -2.523 4.446  0.027  C23 WOI 12 
WOI F24 F1  F 0 1 N N N -0.980 5.404 20.214 -5.051 -2.013 -0.108 F24 WOI 13 
WOI C14 C12 C 0 1 Y N N 1.385  6.364 17.685 -1.677 -2.033 1.227  C14 WOI 14 
WOI C8  C13 C 0 1 Y N N 2.407  5.441 17.848 -0.943 -2.250 0.069  C8  WOI 15 
WOI S4  S1  S 0 1 N N N 3.762  5.475 16.754 0.814  -2.363 0.146  S4  WOI 16 
WOI C1  C14 C 0 1 Y N N 4.998  6.135 17.720 1.235  -0.654 0.047  C1  WOI 17 
WOI N3  N1  N 0 1 Y N N 4.800  6.344 19.044 0.287  0.277  0.054  N3  WOI 18 
WOI C7  C15 C 0 1 Y N N 5.753  6.961 19.813 0.600  1.563  -0.015 C7  WOI 19 
WOI N9  N2  N 0 1 Y N N 6.914  7.418 19.272 1.860  1.979  -0.094 N9  WOI 20 
WOI C5  C16 C 0 1 Y N N 7.099  7.214 17.941 2.862  1.120  -0.107 C5  WOI 21 
WOI C2  C17 C 0 1 Y N N 6.156  6.538 17.121 2.586  -0.250 -0.036 C2  WOI 22 
WOI C6  C18 C 0 1 N N N 6.355  6.237 15.669 3.673  -1.242 -0.047 C6  WOI 23 
WOI O11 O2  O 0 1 N N N 6.402  4.931 15.368 4.070  -1.696 -1.102 O11 WOI 24 
WOI H25 H1  H 0 1 N N N 8.977  8.232 18.186 4.678  1.770  0.807  H25 WOI 25 
WOI H27 H2  H 0 1 N N N 8.985  6.929 16.949 4.893  0.864  -0.710 H27 WOI 26 
WOI H26 H3  H 0 1 N N N 8.181  8.497 16.597 4.313  2.546  -0.752 H26 WOI 27 
WOI H1  H4  H 0 1 N N N 6.882  6.702 14.086 4.938  -2.300 1.055  H1  WOI 28 
WOI H30 H5  H 0 1 N N N 3.057  3.744 19.008 -1.027 -2.561 -2.051 H30 WOI 29 
WOI H31 H6  H 0 1 N N N 7.390  7.965 21.768 -2.062 1.106  -0.078 H31 WOI 30 
WOI H32 H7  H 0 1 N N N 3.600  6.078 21.086 0.845  4.252  0.074  H32 WOI 31 
WOI H33 H8  H 0 1 N N N -0.539 7.073 18.345 -3.625 -1.774 2.065  H33 WOI 32 
WOI H34 H9  H 0 1 N N N 1.005  3.663 20.393 -3.482 -2.421 -2.152 H34 WOI 33 
WOI H35 H10 H 0 1 N N N 6.880  8.071 24.176 -3.862 2.782  -0.050 H35 WOI 34 
WOI H36 H11 H 0 1 N N N 3.187  6.006 23.531 -0.969 5.913  0.101  H36 WOI 35 
WOI H37 H12 H 0 1 N N N 4.804  7.070 25.034 -3.316 5.179  0.038  H37 WOI 36 
WOI H29 H13 H 0 1 N N N 1.471  7.115 16.913 -1.171 -1.922 2.175  H29 WOI 37 
# 
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 
WOI C1  C2  DOUB Y N 1  
WOI C1  N3  SING Y N 2  
WOI C1  S4  SING N N 3  
WOI C2  C5  SING Y N 4  
WOI C2  C6  SING N N 5  
WOI N3  C7  DOUB Y N 6  
WOI S4  C8  SING N N 7  
WOI C5  N9  DOUB Y N 8  
WOI C7  N9  SING Y N 9  
WOI C5  C10 SING N N 10 
WOI C6  O11 DOUB N N 11 
WOI C6  O12 SING N N 12 
WOI C7  C13 SING N N 13 
WOI C8  C14 DOUB Y N 14 
WOI C8  C15 SING Y N 15 
WOI C13 C16 DOUB Y N 16 
WOI C13 C17 SING Y N 17 
WOI C14 C18 SING Y N 18 
WOI C15 C19 DOUB Y N 19 
WOI C16 C20 SING Y N 20 
WOI C17 C21 DOUB Y N 21 
WOI C18 C22 DOUB Y N 22 
WOI C19 C22 SING Y N 23 
WOI C20 C23 DOUB Y N 24 
WOI C21 C23 SING Y N 25 
WOI C22 F24 SING N N 26 
WOI C10 H25 SING N N 27 
WOI C10 H27 SING N N 28 
WOI C10 H26 SING N N 29 
WOI O12 H1  SING N N 30 
WOI C15 H30 SING N N 31 
WOI C16 H31 SING N N 32 
WOI C17 H32 SING N N 33 
WOI C18 H33 SING N N 34 
WOI C19 H34 SING N N 35 
WOI C20 H35 SING N N 36 
WOI C21 H36 SING N N 37 
WOI C23 H37 SING N N 38 
WOI C14 H29 SING N N 39 
# 
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 
WOI SMILES           ACDLabs              12.01 "Fc1ccc(cc1)Sc1nc(nc(C)c1C(=O)O)c1ccccc1"                                                                             
WOI InChI            InChI                1.06  "InChI=1S/C18H13FN2O2S/c1-11-15(18(22)23)17(24-14-9-7-13(19)8-10-14)21-16(20-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,22,23)" 
WOI InChIKey         InChI                1.06  RJHSLHDWIDVZDR-UHFFFAOYSA-N                                                                                           
WOI SMILES_CANONICAL CACTVS               3.385 "Cc1nc(nc(Sc2ccc(F)cc2)c1C(O)=O)c3ccccc3"                                                                             
WOI SMILES           CACTVS               3.385 "Cc1nc(nc(Sc2ccc(F)cc2)c1C(O)=O)c3ccccc3"                                                                             
WOI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nc(n1)c2ccccc2)Sc3ccc(cc3)F)C(=O)O"                                                                           
WOI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nc(n1)c2ccccc2)Sc3ccc(cc3)F)C(=O)O"                                                                           
# 
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 
WOI "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid" 
WOI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(4-fluorophenyl)sulfanyl-6-methyl-2-phenyl-pyrimidine-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 
WOI "Create component" 2023-05-15 RCSB 
WOI "Initial release"  2023-06-14 RCSB 
# 
