data_Q4O
# 
_chem_comp.id                                    Q4O 
_chem_comp.name                                  "~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H17 Cl F4 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-13 
_chem_comp.pdbx_modified_date                    2022-12-23 
_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                        496.839 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q4O 
_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        8B91 
_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 
Q4O C4  C1  C  0 1 Y N N -10.225 4.386  0.040  0.827  3.800  0.087  C4  Q4O 1  
Q4O C5  C2  C  0 1 Y N N -9.096  4.172  0.772  2.131  4.237  0.213  C5  Q4O 2  
Q4O C6  C3  C  0 1 Y N N -9.063  3.102  1.631  3.165  3.323  0.322  C6  Q4O 3  
Q4O C13 C4  C  0 1 Y N N -16.000 5.133  -0.382 -2.816 -0.954 0.561  C13 Q4O 4  
Q4O C15 C5  C  0 1 Y N N -17.351 4.835  -2.375 -5.080 -0.671 -0.174 C15 Q4O 5  
Q4O C17 C6  C  0 1 Y N N -15.080 4.008  -2.315 -3.408 0.927  -0.816 C17 Q4O 6  
Q4O C20 C7  C  0 1 N N N -18.641 5.998  -4.092 -6.669 -2.306 0.505  C20 Q4O 7  
Q4O C26 C8  C  0 1 N N N -9.014  -0.906 3.772  4.828  -1.314 0.517  C26 Q4O 8  
Q4O C28 C9  C  0 1 Y N N -8.179  0.683  5.458  4.090  -3.423 1.643  C28 Q4O 9  
Q4O C1  C10 C  0 1 Y N N -10.157 2.230  1.771  2.893  1.949  0.304  C1  Q4O 10 
Q4O C2  C11 C  0 1 Y N N -11.307 2.477  0.992  1.579  1.504  0.178  C2  Q4O 11 
Q4O C3  C12 C  0 1 Y N N -11.347 3.585  0.130  0.543  2.430  0.069  C3  Q4O 12 
Q4O F7  F1  F  0 1 N N N -7.946  2.961  2.358  4.438  3.757  0.444  F7  Q4O 13 
Q4O CL8 CL1 CL 0 0 N N N -10.295 5.714  -1.027 -0.463 4.954  -0.042 CL8 Q4O 14 
Q4O C9  C13 C  0 1 N N N -12.487 3.890  -0.772 -0.852 1.965  -0.066 C9  Q4O 15 
Q4O O10 O1  O  0 1 N N N -12.286 3.786  -1.994 -1.755 2.774  -0.161 O10 Q4O 16 
Q4O N11 N1  N  0 1 N N N -13.696 4.253  -0.273 -1.124 0.645  -0.083 N11 Q4O 17 
Q4O C12 C14 C  0 1 Y N N -14.903 4.491  -1.008 -2.453 0.205  -0.113 C12 Q4O 18 
Q4O C14 C15 C  0 1 Y N N -17.207 5.314  -1.061 -4.126 -1.391 0.528  C14 Q4O 19 
Q4O C16 C16 C  0 1 Y N N -16.299 4.186  -2.977 -4.720 0.491  -0.844 C16 Q4O 20 
Q4O F18 F2  F  0 1 N N N -16.552 3.742  -4.231 -5.651 1.192  -1.528 F18 Q4O 21 
Q4O O19 O2  O  0 1 N N N -18.500 4.935  -3.134 -6.370 -1.103 -0.206 O19 Q4O 22 
Q4O F21 F3  F  0 1 N N N -18.481 7.146  -3.313 -5.907 -3.357 -0.015 F21 Q4O 23 
Q4O F22 F4  F  0 1 N N N -19.932 5.992  -4.702 -6.364 -2.135 1.860  F22 Q4O 24 
Q4O C23 C17 C  0 1 N N N -10.110 1.066  2.724  3.997  0.975  0.420  C23 Q4O 25 
Q4O N24 N2  N  0 1 N N N -9.032  0.250  2.857  3.733  -0.347 0.403  N24 Q4O 26 
Q4O O25 O3  O  0 1 N N N -11.078 0.824  3.423  5.143  1.365  0.530  O25 Q4O 27 
Q4O C27 C18 C  0 1 Y N N -8.259  -0.633 5.041  4.269  -2.713 0.472  C27 Q4O 28 
Q4O C29 C19 C  0 1 Y N N -7.497  1.005  6.627  3.577  -4.707 1.602  C29 Q4O 29 
Q4O C30 C20 C  0 1 Y N N -6.891  0.019  7.390  3.238  -5.280 0.391  C30 Q4O 30 
Q4O C31 C21 C  0 1 Y N N -6.963  -1.296 6.974  3.410  -4.571 -0.783 C31 Q4O 31 
Q4O C32 C22 C  0 1 Y N N -7.640  -1.641 5.802  3.935  -3.288 -0.746 C32 Q4O 32 
Q4O O33 O4  O  0 1 N N N -7.682  -2.964 5.499  4.111  -2.591 -1.899 O33 Q4O 33 
Q4O C34 C23 C  0 1 N N N -8.724  -3.712 6.148  3.744  -3.245 -3.115 C34 Q4O 34 
Q4O H1  H1  H  0 1 N N N -8.245  4.830  0.678  2.345  5.295  0.227  H1  Q4O 35 
Q4O H2  H2  H  0 1 N N N -15.902 5.487  0.634  -2.073 -1.515 1.108  H2  Q4O 36 
Q4O H3  H3  H  0 1 N N N -14.269 3.496  -2.812 -3.127 1.828  -1.340 H3  Q4O 37 
Q4O H4  H4  H  0 1 N N N -17.854 5.929  -4.857 -7.729 -2.537 0.398  H4  Q4O 38 
Q4O H5  H5  H  0 1 N N N -10.051 -1.166 4.029  5.524  -1.173 -0.310 H5  Q4O 39 
Q4O H6  H6  H  0 1 N N N -8.540  -1.754 3.257  5.350  -1.161 1.462  H6  Q4O 40 
Q4O H7  H7  H  0 1 N N N -8.647  1.462  4.875  4.354  -2.978 2.590  H7  Q4O 41 
Q4O H8  H8  H  0 1 N N N -12.157 1.814  1.059  1.364  0.446  0.164  H8  Q4O 42 
Q4O H9  H9  H  0 1 N N N -13.751 4.367  0.719  -0.400 0.001  -0.075 H9  Q4O 43 
Q4O H10 H10 H  0 1 N N N -18.029 5.821  -0.577 -4.406 -2.294 1.049  H10 Q4O 44 
Q4O H11 H11 H  0 1 N N N -8.216  0.441  2.311  2.819  -0.658 0.315  H11 Q4O 45 
Q4O H12 H12 H  0 1 N N N -7.439  2.036  6.944  3.442  -5.263 2.518  H12 Q4O 46 
Q4O H13 H13 H  0 1 N N N -6.368  0.276  8.299  2.838  -6.283 0.361  H13 Q4O 47 
Q4O H14 H14 H  0 1 N N N -6.490  -2.068 7.563  3.146  -5.020 -1.729 H14 Q4O 48 
Q4O H15 H15 H  0 1 N N N -8.669  -4.765 5.836  3.935  -2.580 -3.957 H15 Q4O 49 
Q4O H16 H16 H  0 1 N N N -8.598  -3.646 7.239  4.334  -4.155 -3.230 H16 Q4O 50 
Q4O H17 H17 H  0 1 N N N -9.703  -3.297 5.867  2.685  -3.501 -3.085 H17 Q4O 51 
# 
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 
Q4O F22 C20 SING N N 1  
Q4O F18 C16 SING N N 2  
Q4O C20 F21 SING N N 3  
Q4O C20 O19 SING N N 4  
Q4O O19 C15 SING N N 5  
Q4O C16 C15 DOUB Y N 6  
Q4O C16 C17 SING Y N 7  
Q4O C15 C14 SING Y N 8  
Q4O C17 C12 DOUB Y N 9  
Q4O O10 C9  DOUB N N 10 
Q4O C14 C13 DOUB Y N 11 
Q4O CL8 C4  SING N N 12 
Q4O C12 C13 SING Y N 13 
Q4O C12 N11 SING N N 14 
Q4O C9  N11 SING N N 15 
Q4O C9  C3  SING N N 16 
Q4O C4  C3  DOUB Y N 17 
Q4O C4  C5  SING Y N 18 
Q4O C3  C2  SING Y N 19 
Q4O C5  C6  DOUB Y N 20 
Q4O C2  C1  DOUB Y N 21 
Q4O C6  C1  SING Y N 22 
Q4O C6  F7  SING N N 23 
Q4O C1  C23 SING N N 24 
Q4O C23 N24 SING N N 25 
Q4O C23 O25 DOUB N N 26 
Q4O N24 C26 SING N N 27 
Q4O C26 C27 SING N N 28 
Q4O C27 C28 DOUB Y N 29 
Q4O C27 C32 SING Y N 30 
Q4O C28 C29 SING Y N 31 
Q4O O33 C32 SING N N 32 
Q4O O33 C34 SING N N 33 
Q4O C32 C31 DOUB Y N 34 
Q4O C29 C30 DOUB Y N 35 
Q4O C31 C30 SING Y N 36 
Q4O C5  H1  SING N N 37 
Q4O C13 H2  SING N N 38 
Q4O C17 H3  SING N N 39 
Q4O C20 H4  SING N N 40 
Q4O C26 H5  SING N N 41 
Q4O C26 H6  SING N N 42 
Q4O C28 H7  SING N N 43 
Q4O C2  H8  SING N N 44 
Q4O N11 H9  SING N N 45 
Q4O C14 H10 SING N N 46 
Q4O N24 H11 SING N N 47 
Q4O C29 H12 SING N N 48 
Q4O C30 H13 SING N N 49 
Q4O C31 H14 SING N N 50 
Q4O C34 H15 SING N N 51 
Q4O C34 H16 SING N N 52 
Q4O C34 H17 SING N N 53 
# 
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 
Q4O InChI            InChI                1.06    "InChI=1S/C23H17ClF4N2O4/c1-33-19-5-3-2-4-12(19)11-29-21(31)15-9-14(16(24)10-17(15)25)22(32)30-13-6-7-20(18(26)8-13)34-23(27)28/h2-10,23H,11H2,1H3,(H,29,31)(H,30,32)" 
Q4O InChIKey         InChI                1.06    OUEDXGFIUVZQDC-UHFFFAOYSA-N                                                                                                                                            
Q4O SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(OC(F)F)c(F)c3)c(Cl)cc2F"                                                                                                            
Q4O SMILES           CACTVS               3.385   "COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(OC(F)F)c(F)c3)c(Cl)cc2F"                                                                                                            
Q4O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3ccc(c(c3)F)OC(F)F"                                                                                                            
Q4O SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3ccc(c(c3)F)OC(F)F"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           Q4O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q4O "Create component" 2022-10-13 PDBE 
Q4O "Initial release"  2022-12-28 RCSB 
# 
