data_Q4C
# 
_chem_comp.id                                    Q4C 
_chem_comp.name                                  "~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H22 Cl F3 N4 O3" 
_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                    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                        518.915 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q4C 
_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        8B95 
_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 
Q4C N1  N1  N  0 1 N N N N N N 11.225 -1.847 8.906  -4.070 -0.234 -0.201 N1  Q4C 1  
Q4C N3  N2  N  0 1 Y N N N N N 15.249 2.669  4.184  3.205  -1.045 0.200  N3  Q4C 2  
Q4C C4  C1  C  0 1 N N N N N N 11.617 -2.363 10.181 -5.248 0.634  -0.280 C4  Q4C 3  
Q4C C5  C2  C  0 1 Y N N N N N 12.926 -3.100 10.081 -4.810 2.076  -0.290 C5  Q4C 4  
Q4C C6  C3  C  0 1 Y N N N N N 14.071 -2.537 9.550  -4.664 2.761  0.902  C6  Q4C 5  
Q4C C7  C4  C  0 1 Y N N N N N 15.233 -3.304 9.468  -4.261 4.085  0.893  C7  Q4C 6  
Q4C C8  C5  C  0 1 Y N N N N N 15.289 -4.591 9.964  -4.005 4.723  -0.311 C8  Q4C 7  
Q4C C10 C6  C  0 1 Y N N N N N 12.983 -4.412 10.560 -4.550 2.710  -1.490 C10 Q4C 8  
Q4C C13 C7  C  0 1 N N N N N N 12.195 2.770  5.035  0.712  -2.138 0.088  C13 Q4C 9  
Q4C C15 C8  C  0 1 Y N N N N N 16.334 3.419  3.946  4.433  -0.568 0.257  C15 Q4C 10 
Q4C C17 C9  C  0 1 Y N N N N N 15.104 4.751  2.464  3.579  1.671  0.170  C17 Q4C 11 
Q4C C20 C10 C  0 1 Y N N N N N 9.599  0.040  5.350  -2.074 -4.660 -0.014 C20 Q4C 12 
Q4C C21 C11 C  0 1 N N N N N N 12.690 4.338  2.077  1.100  2.036  0.032  C21 Q4C 13 
Q4C C22 C12 C  0 1 N N N N N N 18.804 4.692  2.823  6.949  0.204  0.377  C22 Q4C 14 
Q4C C24 C13 C  0 1 N N N N N N 18.516 7.531  2.790  7.668  2.744  -0.704 C24 Q4C 15 
Q4C C1  C14 C  0 1 Y N N N N N 9.917  -0.492 6.597  -3.186 -3.840 -0.088 C1  Q4C 16 
Q4C C2  C15 C  0 1 Y N N N N N 10.981 0.028  7.320  -3.033 -2.448 -0.105 C2  Q4C 17 
Q4C C3  C16 C  0 1 N N N N N N 11.346 -0.531 8.647  -4.220 -1.573 -0.184 C3  Q4C 18 
Q4C O1  O1  O  0 1 N N N N N N 11.699 0.275  9.510  -5.332 -2.061 -0.235 O1  Q4C 19 
Q4C F1  F1  F  0 1 N N N N N N 16.368 -2.795 8.957  -4.119 4.756  2.057  F1  Q4C 20 
Q4C F2  F2  F  0 1 N N N N N N 16.439 -5.290 9.916  -3.612 6.015  -0.322 F2  Q4C 21 
Q4C C9  C17 C  0 1 Y N N N N N 14.167 -5.142 10.510 -4.153 4.034  -1.502 C9  Q4C 22 
Q4C C11 C18 C  0 1 Y N N N N N 11.696 1.104  6.792  -1.757 -1.890 -0.048 C11 Q4C 23 
Q4C C12 C19 C  0 1 Y N N N N N 11.338 1.660  5.573  -0.642 -2.721 0.027  C12 Q4C 24 
Q4C N2  N3  N  0 1 N N N N N N 12.970 2.250  4.095  0.871  -0.799 0.072  N2  Q4C 25 
Q4C C14 C20 C  0 1 Y N N N N N 14.064 2.917  3.630  2.151  -0.247 0.130  C14 Q4C 26 
Q4C C16 C21 C  0 1 Y N N N N N 16.321 4.461  3.059  4.664  0.800  0.244  C16 Q4C 27 
Q4C N4  N4  N  0 1 N N N N N N 17.477 5.252  2.797  5.970  1.298  0.305  N4  Q4C 28 
Q4C C18 C22 C  0 1 Y N N N N N 13.968 4.031  2.793  2.306  1.134  0.112  C18 Q4C 29 
Q4C O2  O2  O  0 1 N N N N N N 12.194 3.877  5.493  1.685  -2.864 0.154  O2  Q4C 30 
Q4C C19 C23 C  0 1 Y N N N N N 10.282 1.140  4.807  -0.808 -4.111 0.050  C19 Q4C 31 
Q4C F3  F3  F  0 1 N N N N N N 9.231  -1.532 7.105  -4.422 -4.383 -0.144 F3  Q4C 32 
Q4C C23 C24 C  0 1 N N N N N N 19.790 5.703  3.343  8.357  0.793  0.502  C23 Q4C 33 
Q4C O3  O3  O  0 1 N N N N N N 19.781 6.899  2.614  8.602  1.666  -0.604 O3  Q4C 34 
Q4C C25 C25 C  0 1 N N N N N N 17.291 6.662  2.487  6.253  2.175  -0.841 C25 Q4C 35 
Q4C H1  H1  H  0 1 N N N N N N 10.861 -2.463 8.207  -3.183 0.156  -0.165 H1  Q4C 36 
Q4C H2  H2  H  0 1 N N N N N N 11.726 -1.529 10.889 -5.800 0.415  -1.194 H2  Q4C 37 
Q4C H3  H3  H  0 1 N N N N N N 10.842 -3.053 10.544 -5.889 0.455  0.584  H3  Q4C 38 
Q4C H4  H4  H  0 1 N N N N N N 14.066 -1.514 9.202  -4.865 2.264  1.839  H4  Q4C 39 
Q4C H5  H5  H  0 1 N N N N N N 12.095 -4.866 10.975 -4.660 2.171  -2.420 H5  Q4C 40 
Q4C H6  H6  H  0 1 N N N N N N 17.250 3.193  4.472  5.269  -1.250 0.314  H6  Q4C 41 
Q4C H7  H7  H  0 1 N N N N N N 15.041 5.547  1.736  3.729  2.741  0.159  H7  Q4C 42 
Q4C H8  H8  H  0 1 N N N N N N 8.799  -0.409 4.781  -2.196 -5.733 -0.001 H8  Q4C 43 
Q4C H9  H9  H  0 1 N N N N N N 12.650 3.768  1.137  0.864  2.234  -1.013 H9  Q4C 44 
Q4C H10 H10 H  0 1 N N N N N N 11.837 4.057  2.712  0.251  1.549  0.511  H10 Q4C 45 
Q4C H11 H11 H  0 1 N N N N N N 12.643 5.415  1.856  1.315  2.975  0.541  H11 Q4C 46 
Q4C H12 H12 H  0 1 N N N N N N 18.812 3.808  3.478  6.736  -0.418 1.247  H12 Q4C 47 
Q4C H13 H13 H  0 1 N N N N N N 19.092 4.396  1.804  6.887  -0.402 -0.527 H13 Q4C 48 
Q4C H14 H14 H  0 1 N N N N N N 18.481 8.408  2.126  7.727  3.362  0.192  H14 Q4C 49 
Q4C H15 H15 H  0 1 N N N N N N 18.446 7.861  3.837  7.904  3.350  -1.579 H15 Q4C 50 
Q4C H16 H16 H  0 1 N N N N N N 14.197 -6.147 10.904 -3.953 4.529  -2.441 H16 Q4C 51 
Q4C H17 H17 H  0 1 N N N N N N 12.536 1.507  7.338  -1.634 -0.817 -0.061 H17 Q4C 52 
Q4C H18 H18 H  0 1 N N N N N N 12.748 1.350  3.719  0.095  -0.220 0.020  H18 Q4C 53 
Q4C H20 H20 H  0 1 N N N N N N 20.799 5.268  3.291  8.436  1.353  1.433  H20 Q4C 54 
Q4C H21 H21 H  0 1 N N N N N N 19.542 5.929  4.391  9.090  -0.014 0.499  H21 Q4C 55 
Q4C H22 H22 H  0 1 N N N N N N 16.444 7.038  3.080  5.532  2.993  -0.860 H22 Q4C 56 
Q4C H23 H23 H  0 1 N N N N N N 17.058 6.753  1.416  6.180  1.602  -1.765 H23 Q4C 57 
Q4C CL1 CL1 CL 0 0 N N N N N N 9.815  1.827  3.302  0.581  -5.148 0.144  CL1 Q4C 58 
# 
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 
Q4C C21 C18 SING N N 1  
Q4C C17 C18 DOUB Y N 2  
Q4C C17 C16 SING Y N 3  
Q4C C25 C24 SING N N 4  
Q4C C25 N4  SING N N 5  
Q4C O3  C24 SING N N 6  
Q4C O3  C23 SING N N 7  
Q4C C18 C14 SING Y N 8  
Q4C N4  C22 SING N N 9  
Q4C N4  C16 SING N N 10 
Q4C C22 C23 SING N N 11 
Q4C C16 C15 DOUB Y N 12 
Q4C C14 N2  SING N N 13 
Q4C C14 N3  DOUB Y N 14 
Q4C C15 N3  SING Y N 15 
Q4C N2  C13 SING N N 16 
Q4C C19 C20 DOUB Y N 17 
Q4C C19 C12 SING Y N 18 
Q4C C13 O2  DOUB N N 19 
Q4C C13 C12 SING N N 20 
Q4C C20 C1  SING Y N 21 
Q4C C12 C11 DOUB Y N 22 
Q4C C1  F3  SING N N 23 
Q4C C1  C2  DOUB Y N 24 
Q4C C11 C2  SING Y N 25 
Q4C C2  C3  SING N N 26 
Q4C C3  N1  SING N N 27 
Q4C C3  O1  DOUB N N 28 
Q4C N1  C4  SING N N 29 
Q4C F1  C7  SING N N 30 
Q4C C7  C6  SING Y N 31 
Q4C C7  C8  DOUB Y N 32 
Q4C C6  C5  DOUB Y N 33 
Q4C F2  C8  SING N N 34 
Q4C C8  C9  SING Y N 35 
Q4C C5  C4  SING N N 36 
Q4C C5  C10 SING Y N 37 
Q4C C9  C10 DOUB Y N 38 
Q4C N1  H1  SING N N 39 
Q4C C4  H2  SING N N 40 
Q4C C4  H3  SING N N 41 
Q4C C6  H4  SING N N 42 
Q4C C10 H5  SING N N 43 
Q4C C15 H6  SING N N 44 
Q4C C17 H7  SING N N 45 
Q4C C20 H8  SING N N 46 
Q4C C21 H9  SING N N 47 
Q4C C21 H10 SING N N 48 
Q4C C21 H11 SING N N 49 
Q4C C22 H12 SING N N 50 
Q4C C22 H13 SING N N 51 
Q4C C24 H14 SING N N 52 
Q4C C24 H15 SING N N 53 
Q4C C9  H16 SING N N 54 
Q4C C11 H17 SING N N 55 
Q4C N2  H18 SING N N 56 
Q4C C23 H20 SING N N 57 
Q4C C23 H21 SING N N 58 
Q4C C25 H22 SING N N 59 
Q4C C25 H23 SING N N 60 
Q4C C19 CL1 SING N N 61 
# 
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 
Q4C InChI            InChI                1.06    "InChI=1S/C25H22ClF3N4O3/c1-14-8-16(33-4-6-36-7-5-33)13-30-23(14)32-25(35)17-10-18(21(28)11-19(17)26)24(34)31-12-15-2-3-20(27)22(29)9-15/h2-3,8-11,13H,4-7,12H2,1H3,(H,31,34)(H,30,32,35)" 
Q4C InChIKey         InChI                1.06    GBAXCPGBQNNUHB-UHFFFAOYSA-N                                                                                                                                                                
Q4C SMILES_CANONICAL CACTVS               3.385   "Cc1cc(cnc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)c(F)c3)N4CCOCC4"                                                                                                                            
Q4C SMILES           CACTVS               3.385   "Cc1cc(cnc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)c(F)c3)N4CCOCC4"                                                                                                                            
Q4C SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cnc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3ccc(c(c3)F)F)N4CCOCC4"                                                                                                                            
Q4C SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cnc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3ccc(c(c3)F)F)N4CCOCC4"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           Q4C 
_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}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)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 
Q4C "Create component" 2022-10-13 PDBE 
Q4C "Initial release"  2022-12-28 RCSB 
Q4C "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            Q4C 
_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               C19 
_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      ? 
# 
