data_Q5X
# 
_chem_comp.id                                    Q5X 
_chem_comp.name                                  "4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H21 Cl F2 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-14 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        486.895 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q5X 
_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        8B92 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
Q5X C4  C1  C  0 1 N N N N N N 12.289 2.597  4.943  1.212  1.690  0.123  C4  Q5X 1  
Q5X C6  C2  C  0 1 Y N N N N N 14.044 2.950  3.309  2.576  -0.256 0.005  C6  Q5X 2  
Q5X C7  C3  C  0 1 Y N N N N N 15.208 3.246  4.032  2.732  -1.571 0.427  C7  Q5X 3  
Q5X C10 C4  C  0 1 Y N N N N N 16.043 4.778  2.387  5.071  -1.451 -0.075 C10 Q5X 4  
Q5X C15 C5  C  0 1 Y N N N N N 14.900 4.484  1.625  4.917  -0.145 -0.501 C15 Q5X 5  
Q5X C20 C6  C  0 1 N N N N N N 11.493 -0.599 8.652  -3.726 1.358  -0.361 C20 Q5X 6  
Q5X C22 C7  C  0 1 N N N N N N 11.742 -2.445 10.225 -4.843 -0.795 -0.598 C22 Q5X 7  
Q5X C24 C8  C  0 1 Y N N N N N 12.802 -4.731 10.371 -4.385 -2.901 -1.870 C24 Q5X 8  
Q5X C26 C9  C  0 1 Y N N N N N 15.185 -5.057 10.002 -3.782 -4.933 -0.752 C26 Q5X 9  
Q5X C28 C10 C  0 1 Y N N N N N 14.210 -2.835 9.880  -4.203 -2.946 0.520  C28 Q5X 10 
Q5X C12 C11 C  0 1 N N N N N N 18.509 5.351  1.965  7.500  -1.400 0.729  C12 Q5X 11 
Q5X O13 O1  O  0 1 N N N N N N 18.779 6.435  2.863  8.437  -1.633 -0.331 O13 Q5X 12 
Q5X C14 C12 C  0 1 N N N N N N 17.442 6.945  2.789  7.338  -1.605 -1.251 C14 Q5X 13 
Q5X C11 C13 C  0 1 N N N N N N 17.047 5.761  1.867  6.431  -2.101 -0.119 C11 Q5X 14 
Q5X C9  C14 C  0 1 Y N N N N N 16.162 4.145  3.620  3.981  -2.165 0.386  C9  Q5X 15 
Q5X F8  F1  F  0 1 N N N N N N 15.406 2.626  5.212  1.666  -2.269 0.878  F8  Q5X 16 
Q5X C16 C15 C  0 1 Y N N N N N 13.916 3.607  2.080  3.673  0.455  -0.462 C16 Q5X 17 
Q5X N5  N1  N  0 1 N N N N N N 13.014 2.196  3.883  1.314  0.349  0.045  N5  Q5X 18 
Q5X O17 O2  O  0 1 N N N N N N 12.396 3.610  5.567  2.211  2.369  0.259  O17 Q5X 19 
Q5X C3  C16 C  0 1 Y N N N N N 11.416 1.507  5.502  -0.114 2.336  0.038  C3  Q5X 20 
Q5X C18 C17 C  0 1 Y N N N N N 11.786 0.995  6.759  -1.259 1.559  -0.117 C18 Q5X 21 
Q5X C2  C18 C  0 1 Y N N N N N 10.388 0.939  4.762  -0.221 3.729  0.120  C2  Q5X 22 
Q5X C34 C19 C  0 1 Y N N N N N 9.702  -0.128 5.305  -1.459 4.335  0.041  C34 Q5X 23 
Q5X C32 C20 C  0 1 Y N N N N N 10.047 -0.643 6.554  -2.601 3.570  -0.119 C32 Q5X 24 
Q5X F33 F2  F  0 1 N N N N N N 9.321  -1.687 6.988  -3.810 4.169  -0.195 F33 Q5X 25 
Q5X C19 C21 C  0 1 Y N N N N N 11.114 -0.107 7.297  -2.506 2.175  -0.197 C19 Q5X 26 
Q5X O31 O3  O  0 1 N N N N N N 11.674 0.270  9.547  -4.813 1.897  -0.431 O31 Q5X 27 
Q5X N21 N2  N  0 1 N N N N N N 11.503 -1.914 8.896  -3.633 0.015  -0.435 N21 Q5X 28 
Q5X C23 C22 C  0 1 Y N N N N N 12.958 -3.347 10.152 -4.467 -2.253 -0.652 C23 Q5X 29 
Q5X C25 C23 C  0 1 Y N N N N N 13.925 -5.562 10.301 -4.044 -4.240 -1.920 C25 Q5X 30 
Q5X C27 C24 C  0 1 Y N N N N N 15.329 -3.673 9.780  -3.857 -4.288 0.467  C27 Q5X 31 
Q5X O29 O4  O  0 1 N N N N N N 14.299 -1.481 9.667  -4.283 -2.311 1.719  O29 Q5X 32 
Q5X C30 C25 C  0 1 N N N N N N 15.506 -0.810 9.291  -3.999 -3.087 2.885  C30 Q5X 33 
Q5X H1  H1  H  0 1 N N N N N N 14.780 4.951  0.659  5.771  0.408  -0.863 H1  Q5X 34 
Q5X H2  H2  H  0 1 N N N N N N 11.929 -1.621 10.929 -5.511 -0.623 0.245  H2  Q5X 35 
Q5X H3  H3  H  0 1 N N N N N N 10.868 -3.022 10.560 -5.345 -0.514 -1.524 H3  Q5X 36 
Q5X H4  H4  H  0 1 N N N N N N 11.828 -5.144 10.590 -4.590 -2.362 -2.783 H4  Q5X 37 
Q5X H5  H5  H  0 1 N N N N N N 16.040 -5.715 9.941  -3.517 -5.979 -0.794 H5  Q5X 38 
Q5X H6  H6  H  0 1 N N N N N N 18.664 4.356  2.409  7.743  -1.935 1.647  H6  Q5X 39 
Q5X H7  H7  H  0 1 N N N N N N 19.054 5.416  1.012  7.293  -0.344 0.900  H7  Q5X 40 
Q5X H8  H8  H  0 1 N N N N N N 17.363 7.933  2.311  7.089  -0.602 -1.598 H8  Q5X 41 
Q5X H9  H9  H  0 1 N N N N N N 16.912 6.961  3.753  7.440  -2.319 -2.069 H9  Q5X 42 
Q5X H10 H10 H  0 1 N N N N N N 16.792 6.113  0.856  6.399  -3.184 -0.004 H10 Q5X 43 
Q5X H11 H11 H  0 1 N N N N N N 17.008 4.361  4.256  4.104  -3.187 0.714  H11 Q5X 44 
Q5X H12 H12 H  0 1 N N N N N N 13.040 3.432  1.473  3.555  1.475  -0.795 H12 Q5X 45 
Q5X H13 H13 H  0 1 N N N N N N 12.804 1.305  3.481  0.513  -0.198 0.015  H13 Q5X 46 
Q5X H14 H14 H  0 1 N N N N N N 12.592 1.455  7.311  -1.181 0.483  -0.177 H14 Q5X 47 
Q5X H16 H16 H  0 1 N N N N N N 8.885  -0.571 4.754  -1.537 5.410  0.105  H16 Q5X 48 
Q5X H17 H17 H  0 1 N N N N N N 11.341 -2.549 8.141  -2.765 -0.414 -0.380 H17 Q5X 49 
Q5X H18 H18 H  0 1 N N N N N N 13.810 -6.620 10.483 -3.985 -4.746 -2.872 H18 Q5X 50 
Q5X H19 H19 H  0 1 N N N N N N 16.296 -3.260 9.534  -3.652 -4.830 1.378  H19 Q5X 51 
Q5X H20 H20 H  0 1 N N N N N N 15.309 0.267  9.184  -2.981 -3.472 2.825  H20 Q5X 52 
Q5X H21 H21 H  0 1 N N N N N N 16.270 -0.968 10.067 -4.098 -2.461 3.771  H21 Q5X 53 
Q5X H22 H22 H  0 1 N N N N N N 15.867 -1.214 8.334  -4.699 -3.919 2.947  H22 Q5X 54 
Q5X CL1 CL1 CL 0 0 N Y N N N N 9.923  1.633  3.242  1.206  4.698  0.321  CL1 Q5X 55 
# 
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 
Q5X C15 C16 DOUB Y N 1  
Q5X C15 C10 SING Y N 2  
Q5X C11 C12 SING N N 3  
Q5X C11 C10 SING N N 4  
Q5X C11 C14 SING N N 5  
Q5X C12 O13 SING N N 6  
Q5X C16 C6  SING Y N 7  
Q5X C10 C9  DOUB Y N 8  
Q5X C14 O13 SING N N 9  
Q5X C6  N5  SING N N 10 
Q5X C6  C7  DOUB Y N 11 
Q5X C9  C7  SING Y N 12 
Q5X N5  C4  SING N N 13 
Q5X C7  F8  SING N N 14 
Q5X C2  C34 DOUB Y N 15 
Q5X C2  C3  SING Y N 16 
Q5X C4  C3  SING N N 17 
Q5X C4  O17 DOUB N N 18 
Q5X C34 C32 SING Y N 19 
Q5X C3  C18 DOUB Y N 20 
Q5X C32 F33 SING N N 21 
Q5X C32 C19 DOUB Y N 22 
Q5X C18 C19 SING Y N 23 
Q5X C19 C20 SING N N 24 
Q5X C20 N21 SING N N 25 
Q5X C20 O31 DOUB N N 26 
Q5X N21 C22 SING N N 27 
Q5X C30 O29 SING N N 28 
Q5X O29 C28 SING N N 29 
Q5X C27 C28 DOUB Y N 30 
Q5X C27 C26 SING Y N 31 
Q5X C28 C23 SING Y N 32 
Q5X C26 C25 DOUB Y N 33 
Q5X C23 C22 SING N N 34 
Q5X C23 C24 DOUB Y N 35 
Q5X C25 C24 SING Y N 36 
Q5X C15 H1  SING N N 37 
Q5X C22 H2  SING N N 38 
Q5X C22 H3  SING N N 39 
Q5X C24 H4  SING N N 40 
Q5X C26 H5  SING N N 41 
Q5X C12 H6  SING N N 42 
Q5X C12 H7  SING N N 43 
Q5X C14 H8  SING N N 44 
Q5X C14 H9  SING N N 45 
Q5X C11 H10 SING N N 46 
Q5X C9  H11 SING N N 47 
Q5X C16 H12 SING N N 48 
Q5X N5  H13 SING N N 49 
Q5X C18 H14 SING N N 50 
Q5X C34 H16 SING N N 51 
Q5X N21 H17 SING N N 52 
Q5X C25 H18 SING N N 53 
Q5X C27 H19 SING N N 54 
Q5X C30 H20 SING N N 55 
Q5X C30 H21 SING N N 56 
Q5X C30 H22 SING N N 57 
Q5X C2  CL1 SING N N 58 
# 
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 
Q5X InChI            InChI                1.06    "InChI=1S/C25H21ClF2N2O4/c1-33-23-5-3-2-4-15(23)11-29-24(31)18-9-17(19(26)10-20(18)27)25(32)30-22-7-6-14(8-21(22)28)16-12-34-13-16/h2-10,16H,11-13H2,1H3,(H,29,31)(H,30,32)" 
Q5X InChIKey         InChI                1.06    IPAHVQOPXIBVGE-UHFFFAOYSA-N                                                                                                                                                  
Q5X SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C4COC4)c(Cl)cc2F"                                                                                                                    
Q5X SMILES           CACTVS               3.385   "COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C4COC4)c(Cl)cc2F"                                                                                                                    
Q5X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3ccc(cc3F)C4COC4"                                                                                                                    
Q5X SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3ccc(cc3F)C4COC4"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           Q5X 
_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        "4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{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 
Q5X "Create component" 2022-10-14 PDBE 
Q5X "Initial release"  2022-12-28 RCSB 
Q5X "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            Q5X 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
