data_A1IJD
# 
_chem_comp.id                                    A1IJD 
_chem_comp.name                                  "6-chloranyl-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-1~{H}-quinolin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H17 Cl F3 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-29 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        475.844 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJD 
_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        9G9T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IJD C4   C1  C  0 1 N N N N N N 218.722 212.444 211.708 2.405  -0.011 0.421  C4   A1IJD 1  
A1IJD C6   C2  C  0 1 Y N N N N N 219.983 213.212 211.607 3.826  0.324  0.233  C6   A1IJD 2  
A1IJD C7   C3  C  0 1 Y N N N N N 220.116 214.240 210.674 4.256  1.648  0.134  C7   A1IJD 3  
A1IJD C8   C4  C  0 1 Y N N N N N 221.307 214.933 210.581 5.584  1.916  -0.044 C8   A1IJD 4  
A1IJD C10  C5  C  0 1 Y N N N N N 222.264 213.609 212.326 6.100  -0.441 -0.032 C10  A1IJD 5  
A1IJD N12  N1  N  0 1 N N N N N N 220.955 211.857 213.356 4.317  -2.035 0.259  N12  A1IJD 6  
A1IJD C17  C6  C  0 1 Y N N N N N 216.919 209.877 211.742 -0.258 -1.634 1.214  C17  A1IJD 7  
A1IJD C20  C7  C  0 1 Y N N N N N 215.617 209.734 214.181 -1.223 -2.702 -1.161 C20  A1IJD 8  
A1IJD C21  C8  C  0 1 Y N N N N N 216.785 210.467 214.058 0.105  -2.343 -1.064 C21  A1IJD 9  
A1IJD C24  C9  C  0 1 Y N N N N N 212.325 208.342 215.028 -5.662 -2.219 -0.109 C24  A1IJD 10 
A1IJD C26  C10 C  0 1 Y N N N N N 212.680 206.792 216.822 -6.214 0.113  -0.069 C26  A1IJD 11 
A1IJD C28  C11 C  0 1 Y N N N N N 214.217 206.860 214.983 -3.916 -0.568 -0.139 C28  A1IJD 12 
A1IJD C1   C12 C  0 1 N N N N N N 219.933 210.011 214.521 2.623  -3.804 -0.048 C1   A1IJD 13 
A1IJD C11  C13 C  0 1 Y N N N N N 221.073 212.896 212.440 4.753  -0.733 0.152  C11  A1IJD 14 
A1IJD C14  C14 C  0 1 N N N N N N 224.647 215.070 212.042 8.723  0.051  -0.389 C14  A1IJD 15 
A1IJD C16  C15 C  0 1 Y N N N N N 217.451 210.549 212.839 0.596  -1.806 0.125  C16  A1IJD 16 
A1IJD C18  C16 C  0 1 Y N N N N N 215.750 209.143 211.858 -1.585 -1.995 1.111  C18  A1IJD 17 
A1IJD C19  C17 C  0 1 Y N N N N N 215.098 209.074 213.079 -2.071 -2.530 -0.075 C19  A1IJD 18 
A1IJD C2   C18 C  0 1 N N N N N N 219.814 211.095 213.499 3.006  -2.361 0.156  C2   A1IJD 19 
A1IJD C3   C19 C  0 1 N N N N N N 218.695 211.355 212.707 2.023  -1.419 0.232  C3   A1IJD 20 
A1IJD C9   C20 C  0 1 Y N N N N N 222.389 214.627 211.400 6.510  0.876  -0.130 C9   A1IJD 21 
A1IJD O13  O1  O  0 1 N N N N N N 223.524 215.364 211.217 7.825  1.160  -0.310 O13  A1IJD 22 
A1IJD O22  O2  O  0 1 N N N N N N 213.866 208.422 213.182 -3.379 -2.885 -0.173 O22  A1IJD 23 
A1IJD O5   O3  O  0 1 N N N N N N 217.750 212.708 211.006 1.583  0.838  0.725  O5   A1IJD 24 
A1IJD CL15 CL1 CL 0 0 N N N N N N 221.447 216.217 209.424 6.122  3.562  -0.167 CL15 A1IJD 25 
A1IJD C23  C21 C  0 1 Y N N N N N 213.468 207.870 214.401 -4.313 -1.898 -0.140 C23  A1IJD 26 
A1IJD C25  C22 C  0 1 Y N N N N N 211.931 207.802 216.240 -6.610 -1.216 -0.076 C25  A1IJD 27 
A1IJD C27  C23 C  0 1 Y N N N N N 213.822 206.320 216.195 -4.865 0.435  -0.095 C27  A1IJD 28 
A1IJD C30  C24 C  0 1 N N N N N N 212.625 206.920 219.158 -6.668 2.447  -0.032 C30  A1IJD 29 
A1IJD F31  F1  F  0 1 N N N N N N 213.244 206.142 220.028 -7.754 3.329  0.002  F31  A1IJD 30 
A1IJD F32  F2  F  0 1 N N N N N N 211.566 207.422 219.769 -5.916 2.679  -1.189 F32  A1IJD 31 
A1IJD F33  F3  F  0 1 N N N N N N 213.438 207.927 218.888 -5.865 2.653  1.095  F33  A1IJD 32 
A1IJD O29  O4  O  0 1 N N N N N N 212.283 206.252 218.057 -7.148 1.101  -0.037 O29  A1IJD 33 
A1IJD H7   H1  H  0 1 N N N N N N 219.290 214.493 210.026 3.543  2.456  0.199  H7   A1IJD 34 
A1IJD H10  H2  H  0 1 N N N N N N 223.098 213.364 212.967 6.824  -1.240 -0.099 H10  A1IJD 35 
A1IJD H12  H3  H  0 1 N N N N N N 221.739 211.651 213.942 4.967  -2.738 0.412  H12  A1IJD 36 
A1IJD H17  H4  H  0 1 N N N N N N 217.424 209.929 210.789 0.120  -1.223 2.138  H17  A1IJD 37 
A1IJD H20  H5  H  0 1 N N N N N N 215.112 209.677 215.134 -1.604 -3.117 -2.082 H20  A1IJD 38 
A1IJD H21  H6  H  0 1 N N N N N N 217.184 210.982 214.919 0.764  -2.477 -1.909 H21  A1IJD 39 
A1IJD H24  H7  H  0 1 N N N N N N 211.743 209.129 214.572 -5.970 -3.254 -0.114 H24  A1IJD 40 
A1IJD H28  H8  H  0 1 N N N N N N 215.107 206.495 214.492 -2.866 -0.318 -0.159 H28  A1IJD 41 
A1IJD H1B  H9  H  0 1 N N N N N N 220.930 210.051 214.985 3.524  -4.417 -0.085 H1B  A1IJD 42 
A1IJD H1A  H10 H  0 1 N N N N N N 219.163 210.150 215.294 1.994  -4.133 0.779  H1A  A1IJD 43 
A1IJD H1C  H11 H  0 1 N N N N N N 219.794 209.033 214.036 2.076  -3.906 -0.984 H1C  A1IJD 44 
A1IJD H14C H12 H  0 0 N N N N N N 225.480 215.740 211.781 9.740  0.417  -0.533 H14C A1IJD 45 
A1IJD H14B H13 H  0 0 N N N N N N 224.375 215.218 213.098 8.672  -0.525 0.535  H14B A1IJD 46 
A1IJD H14A H14 H  0 0 N N N N N N 224.954 214.025 211.885 8.443  -0.584 -1.229 H14A A1IJD 47 
A1IJD H18  H15 H  0 1 N N N N N N 215.348 208.626 210.999 -2.247 -1.862 1.954  H18  A1IJD 48 
A1IJD H25  H16 H  0 1 N N N N N N 211.041 208.167 216.731 -7.661 -1.466 -0.055 H25  A1IJD 49 
A1IJD H27  H17 H  0 1 N N N N N N 214.403 205.532 216.651 -4.556 1.470  -0.082 H27  A1IJD 50 
# 
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 
A1IJD CL15 C8   SING N N 1  
A1IJD C8   C7   DOUB Y N 2  
A1IJD C8   C9   SING Y N 3  
A1IJD C7   C6   SING Y N 4  
A1IJD O5   C4   DOUB N N 5  
A1IJD O13  C9   SING N N 6  
A1IJD O13  C14  SING N N 7  
A1IJD C9   C10  DOUB Y N 8  
A1IJD C6   C4   SING N N 9  
A1IJD C6   C11  DOUB Y N 10 
A1IJD C4   C3   SING N N 11 
A1IJD C17  C18  DOUB Y N 12 
A1IJD C17  C16  SING Y N 13 
A1IJD C18  C19  SING Y N 14 
A1IJD C10  C11  SING Y N 15 
A1IJD C11  N12  SING N N 16 
A1IJD C3   C16  SING N N 17 
A1IJD C3   C2   DOUB N N 18 
A1IJD C16  C21  DOUB Y N 19 
A1IJD C19  O22  SING N N 20 
A1IJD C19  C20  DOUB Y N 21 
A1IJD O22  C23  SING N N 22 
A1IJD N12  C2   SING N N 23 
A1IJD C2   C1   SING N N 24 
A1IJD C21  C20  SING Y N 25 
A1IJD C23  C28  DOUB Y N 26 
A1IJD C23  C24  SING Y N 27 
A1IJD C28  C27  SING Y N 28 
A1IJD C24  C25  DOUB Y N 29 
A1IJD C27  C26  DOUB Y N 30 
A1IJD C25  C26  SING Y N 31 
A1IJD C26  O29  SING N N 32 
A1IJD O29  C30  SING N N 33 
A1IJD F33  C30  SING N N 34 
A1IJD C30  F32  SING N N 35 
A1IJD C30  F31  SING N N 36 
A1IJD C7   H7   SING N N 37 
A1IJD C10  H10  SING N N 38 
A1IJD N12  H12  SING N N 39 
A1IJD C17  H17  SING N N 40 
A1IJD C20  H20  SING N N 41 
A1IJD C21  H21  SING N N 42 
A1IJD C24  H24  SING N N 43 
A1IJD C28  H28  SING N N 44 
A1IJD C1   H1B  SING N N 45 
A1IJD C1   H1A  SING N N 46 
A1IJD C1   H1C  SING N N 47 
A1IJD C14  H14C SING N N 48 
A1IJD C14  H14B SING N N 49 
A1IJD C14  H14A SING N N 50 
A1IJD C18  H18  SING N N 51 
A1IJD C25  H25  SING N N 52 
A1IJD C27  H27  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 
A1IJD InChI            InChI                1.06  "InChI=1S/C24H17ClF3NO4/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-3-5-15(6-4-14)32-16-7-9-17(10-8-16)33-24(26,27)28/h3-12H,1-2H3,(H,29,30)" 
A1IJD InChIKey         InChI                1.06  WZDNKHCQIZRDKW-UHFFFAOYSA-N                                                                                                                            
A1IJD SMILES_CANONICAL CACTVS               3.385 "COc1cc2NC(=C(C(=O)c2cc1Cl)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)C"                                                                                           
A1IJD SMILES           CACTVS               3.385 "COc1cc2NC(=C(C(=O)c2cc1Cl)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)C"                                                                                           
A1IJD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)c2cc(c(cc2N1)OC)Cl)c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F"                                                                                         
A1IJD SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)c2cc(c(cc2N1)OC)Cl)c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IJD 
_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        "6-chloranyl-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-1~{H}-quinolin-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 
A1IJD "Create component" 2024-07-29 PDBE 
A1IJD "Initial release"  2025-06-18 RCSB 
# 
