data_W4Q
# 
_chem_comp.id                                    W4Q 
_chem_comp.name                                  "1-(2-chloranyl-3,5-dimethoxy-phenyl)-2-(4-fluorophenyl)-3-methyl-6-phenyl-pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H21 Cl F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         IKP104 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-20 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        449.901 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W4Q 
_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        8WDL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
W4Q N1  N1  N  0 1 N N N N N N 5.567  46.443 15.639 0.312  1.158  -0.178 N1  W4Q 1  
W4Q C4  C1  C  0 1 Y N N N N N 7.062  42.660 16.903 0.499  -3.012 -0.212 C4  W4Q 2  
W4Q C5  C2  C  0 1 Y N N N N N 5.982  42.716 16.145 0.225  -2.340 0.971  C5  W4Q 3  
W4Q C6  C3  C  0 1 Y N N N N N 5.451  44.069 15.694 0.165  -0.955 0.984  C6  W4Q 4  
W4Q C7  C4  C  0 1 N N N N N N 4.800  47.288 16.577 -0.908 1.773  -0.236 C7  W4Q 5  
W4Q C8  C5  C  0 1 N N N N N N 4.338  48.521 16.165 -0.998 3.134  -0.234 C8  W4Q 6  
W4Q C10 C6  C  0 1 N N N N N N 5.393  48.136 13.842 1.429  3.249  -0.111 C10 W4Q 7  
W4Q C13 C7  C  0 1 Y N N N N N 4.525  46.798 17.994 -2.139 0.957  -0.303 C13 W4Q 8  
W4Q C15 C8  C  0 1 Y N N N N N 8.590  44.712 12.568 4.214  -0.437 0.965  C15 W4Q 9  
W4Q C17 C9  C  0 1 Y N N N N N 6.594  44.858 11.130 4.993  0.854  -0.902 C17 W4Q 10 
W4Q C20 C10 C  0 1 Y N N N N N 5.285  46.701 20.331 -4.298 0.376  0.574  C20 W4Q 11 
W4Q C21 C11 C  0 1 Y N N N N N 4.021  45.904 20.638 -4.445 -0.571 -0.427 C21 W4Q 12 
W4Q C22 C12 C  0 1 Y N N N N N 3.166  45.627 19.678 -3.445 -0.753 -1.370 C22 W4Q 13 
W4Q C24 C13 C  0 1 N N N N N N 3.544  49.387 17.139 -2.345 3.807  -0.298 C24 W4Q 14 
W4Q C26 C14 C  0 1 N N N N N N 5.635  40.344 16.298 0.093  -4.465 2.030  C26 W4Q 15 
W4Q C1  C15 C  0 1 Y N N N N N 6.060  45.162 16.071 0.379  -0.240 -0.189 C1  W4Q 16 
W4Q C11 C16 C  0 1 N N N N N N 5.857  46.907 14.262 1.468  1.886  -0.116 C11 W4Q 17 
W4Q C12 C17 C  0 1 Y N N N N N 6.638  46.022 13.296 2.771  1.190  -0.054 C12 W4Q 18 
W4Q C14 C18 C  0 1 Y N N N N N 7.856  45.599 13.566 2.996  0.209  0.913  C14 W4Q 19 
W4Q C16 C19 C  0 1 Y N N N N N 8.007  44.372 11.438 5.211  -0.114 0.062  C16 W4Q 20 
W4Q C18 C20 C  0 1 Y N N N N N 5.963  45.625 11.989 3.778  1.504  -0.969 C18 W4Q 21 
W4Q C19 C21 C  0 1 Y N N N N N 5.518  47.117 19.106 -3.152 1.140  0.641  C19 W4Q 22 
W4Q C2  C22 C  0 1 Y N N N N N 7.307  45.106 16.941 0.653  -0.914 -1.371 C2  W4Q 23 
W4Q C23 C23 C  0 1 Y N N N N N 3.434  46.109 18.256 -2.295 0.006  -1.312 C23 W4Q 24 
W4Q C25 C24 C  0 1 N N N N N N 9.115  44.936 19.019 1.040  -4.385 -2.475 C25 W4Q 25 
W4Q C3  C25 C  0 1 Y N N N N N 7.774  43.942 17.335 0.719  -2.299 -1.380 C3  W4Q 26 
W4Q C9  C26 C  0 1 N N N N N N 4.616  48.989 14.777 0.181  3.908  -0.170 C9  W4Q 27 
W4Q F1  F1  F  0 1 N N N N N N 3.780  45.473 21.909 -5.568 -1.321 -0.485 F1  W4Q 28 
W4Q O1  O1  O  0 1 N N N N N N 4.161  50.230 14.330 0.123  5.130  -0.168 O1  W4Q 29 
W4Q O2  O2  O  0 1 N N N N N N 8.919  43.863 18.141 0.987  -2.958 -2.538 O2  W4Q 30 
W4Q O3  O3  O  0 1 N N N N N N 5.292  41.571 15.720 0.016  -3.040 2.117  O3  W4Q 31 
W4Q CL1 CL1 CL 0 0 N N N N N N 4.001  44.204 14.666 -0.179 -0.114 2.463  CL1 W4Q 32 
W4Q H2  H1  H  0 1 N N N N N N 7.445  41.701 17.220 0.546  -4.091 -0.221 H2  W4Q 33 
W4Q H3  H2  H  0 1 N N N N N N 5.594  48.477 12.837 2.344  3.820  -0.062 H3  W4Q 34 
W4Q H5  H3  H  0 1 N N N N N N 9.588  44.362 12.788 4.391  -1.193 1.715  H5  W4Q 35 
W4Q H7  H4  H  0 1 N N N N N N 6.113  44.571 10.206 5.773  1.096  -1.609 H7  W4Q 36 
W4Q H10 H5  H  0 1 N N N N N N 5.988  46.923 21.120 -5.080 0.513  1.306  H10 W4Q 37 
W4Q H11 H6  H  0 1 N N N N N N 2.274  45.058 19.896 -3.565 -1.492 -2.148 H11 W4Q 38 
W4Q H13 H7  H  0 1 N N N N N N 3.258  50.328 16.645 -2.708 3.991  0.713  H13 W4Q 39 
W4Q H14 H8  H  0 1 N N N N N N 2.638  48.848 17.454 -2.253 4.754  -0.829 H14 W4Q 40 
W4Q H15 H9  H  0 1 N N N N N N 4.163  49.609 18.021 -3.049 3.162  -0.824 H15 W4Q 41 
W4Q H20 H10 H  0 1 N N N N N N 5.012  39.547 15.866 -0.655 -4.827 1.325  H20 W4Q 42 
W4Q H19 H11 H  0 1 N N N N N N 6.695  40.129 16.099 1.086  -4.755 1.688  H19 W4Q 43 
W4Q H21 H12 H  0 1 N N N N N N 5.468  40.391 17.384 -0.094 -4.899 3.013  H21 W4Q 44 
W4Q H4  H13 H  0 1 N N N N N N 8.333  45.880 14.493 2.218  -0.045 1.618  H4  W4Q 45 
W4Q H6  H14 H  0 1 N N N N N N 8.530  43.748 10.728 6.165  -0.619 0.110  H6  W4Q 46 
W4Q H8  H15 H  0 1 N N N N N N 4.965  45.975 11.769 3.606  2.254  -1.726 H8  W4Q 47 
W4Q H9  H16 H  0 1 N N N N N N 6.411  47.684 18.888 -3.038 1.877  1.422  H9  W4Q 48 
W4Q H1  H17 H  0 1 N N N N N N 7.806  46.018 17.233 0.819  -0.359 -2.283 H1  W4Q 49 
W4Q H12 H18 H  0 1 N N N N N N 2.731  45.886 17.467 -1.516 -0.136 -2.047 H12 W4Q 50 
W4Q H17 H19 H  0 1 N N N N N N 10.035 44.773 19.599 1.820  -4.689 -1.777 H17 W4Q 51 
W4Q H16 H20 H  0 1 N N N N N N 9.205  45.869 18.443 0.078  -4.769 -2.135 H16 W4Q 52 
W4Q H18 H21 H  0 1 N N N N N N 8.258  45.010 19.705 1.262  -4.784 -3.465 H18 W4Q 53 
# 
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 
W4Q C1  C2  DOUB Y N 1  
W4Q C1  C6  SING Y N 2  
W4Q C1  N1  SING N N 3  
W4Q C2  C3  SING Y N 4  
W4Q C3  C4  DOUB Y N 5  
W4Q C3  O2  SING N N 6  
W4Q C4  C5  SING Y N 7  
W4Q C5  C6  DOUB Y N 8  
W4Q C5  O3  SING N N 9  
W4Q C6  CL1 SING N N 10 
W4Q N1  C7  SING N N 11 
W4Q N1  C11 SING N N 12 
W4Q C7  C8  DOUB N N 13 
W4Q C7  C13 SING N N 14 
W4Q C8  C9  SING N N 15 
W4Q C8  C24 SING N N 16 
W4Q C9  C10 SING N N 17 
W4Q C9  O1  DOUB N N 18 
W4Q C10 C11 DOUB N N 19 
W4Q C11 C12 SING N N 20 
W4Q C12 C14 DOUB Y N 21 
W4Q C12 C18 SING Y N 22 
W4Q C13 C19 DOUB Y N 23 
W4Q C13 C23 SING Y N 24 
W4Q C14 C15 SING Y N 25 
W4Q C15 C16 DOUB Y N 26 
W4Q C16 C17 SING Y N 27 
W4Q C17 C18 DOUB Y N 28 
W4Q C19 C20 SING Y N 29 
W4Q C20 C21 DOUB Y N 30 
W4Q C21 C22 SING Y N 31 
W4Q C21 F1  SING N N 32 
W4Q C22 C23 DOUB Y N 33 
W4Q O2  C25 SING N N 34 
W4Q O3  C26 SING N N 35 
W4Q C4  H2  SING N N 36 
W4Q C10 H3  SING N N 37 
W4Q C15 H5  SING N N 38 
W4Q C17 H7  SING N N 39 
W4Q C20 H10 SING N N 40 
W4Q C22 H11 SING N N 41 
W4Q C24 H13 SING N N 42 
W4Q C24 H14 SING N N 43 
W4Q C24 H15 SING N N 44 
W4Q C26 H20 SING N N 45 
W4Q C26 H19 SING N N 46 
W4Q C26 H21 SING N N 47 
W4Q C14 H4  SING N N 48 
W4Q C16 H6  SING N N 49 
W4Q C18 H8  SING N N 50 
W4Q C19 H9  SING N N 51 
W4Q C2  H1  SING N N 52 
W4Q C23 H12 SING N N 53 
W4Q C25 H17 SING N N 54 
W4Q C25 H16 SING N N 55 
W4Q C25 H18 SING N N 56 
# 
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 
W4Q InChI            InChI                1.06  "InChI=1S/C26H21ClFNO3/c1-16-23(30)15-21(17-7-5-4-6-8-17)29(26(16)18-9-11-19(28)12-10-18)22-13-20(31-2)14-24(32-3)25(22)27/h4-15H,1-3H3" 
W4Q InChIKey         InChI                1.06  MYSNSNGSKLLDBP-UHFFFAOYSA-N                                                                                                              
W4Q SMILES_CANONICAL CACTVS               3.385 "COc1cc(OC)c(Cl)c(c1)N2C(=CC(=O)C(=C2c3ccc(F)cc3)C)c4ccccc4"                                                                             
W4Q SMILES           CACTVS               3.385 "COc1cc(OC)c(Cl)c(c1)N2C(=CC(=O)C(=C2c3ccc(F)cc3)C)c4ccccc4"                                                                             
W4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(N(C(=CC1=O)c2ccccc2)c3cc(cc(c3Cl)OC)OC)c4ccc(cc4)F"                                                                               
W4Q SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(N(C(=CC1=O)c2ccccc2)c3cc(cc(c3Cl)OC)OC)c4ccc(cc4)F"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           W4Q 
_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        "1-(2-chloranyl-3,5-dimethoxy-phenyl)-2-(4-fluorophenyl)-3-methyl-6-phenyl-pyridin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W4Q "Create component" 2023-09-20 PDBJ 
W4Q "Initial release"  2025-11-05 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      W4Q 
_pdbx_chem_comp_synonyms.name         IKP104 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
