data_A1IZX
# 
_chem_comp.id                                    A1IZX 
_chem_comp.name                                  "3-[2-fluoranyl-3-(trifluoromethyl)phenyl]-4-[[4-(methylamino)-6-propan-2-yl-quinazolin-2-yl]amino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H22 F4 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-27 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        498.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZX 
_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        9I58 
_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 
A1IZX C1  C1  C 0 1 Y N N N N N -4.344  9.124  -15.475 2.743  -1.458 -1.337 C1  A1IZX 1  
A1IZX C2  C2  C 0 1 Y N N N N N -4.242  7.054  -14.511 0.886  -0.103 -1.056 C2  A1IZX 2  
A1IZX C3  C3  C 0 1 Y N N N N N -6.139  5.392  -14.732 -1.056 1.306  -0.918 C3  A1IZX 3  
A1IZX C7  C4  C 0 1 Y N N N N N -8.319  4.533  -14.165 -2.992 2.476  -0.074 C7  A1IZX 4  
A1IZX C8  C5  C 0 1 Y N N N N N -7.054  4.958  -13.755 -2.394 1.297  -0.494 C8  A1IZX 5  
A1IZX C9  C6  C 0 1 Y N N N N N -6.791  5.188  -12.300 -3.166 0.031  -0.496 C9  A1IZX 6  
A1IZX C10 C7  C 0 1 Y N N N N N -5.815  4.461  -11.617 -4.262 -0.119 -1.342 C10 A1IZX 7  
A1IZX C11 C8  C 0 1 Y N N N N N -5.627  4.650  -10.258 -4.978 -1.299 -1.340 C11 A1IZX 8  
A1IZX C12 C9  C 0 1 Y N N N N N -6.423  5.534  -9.545  -4.609 -2.334 -0.500 C12 A1IZX 9  
A1IZX C13 C10 C 0 1 Y N N N N N -7.454  6.215  -10.181 -3.521 -2.194 0.343  C13 A1IZX 10 
A1IZX C14 C11 C 0 1 Y N N N N N -7.605  6.015  -11.546 -2.793 -1.019 0.346  C14 A1IZX 11 
A1IZX C15 C12 C 0 1 N N N N N N -8.365  7.134  -9.427  -3.125 -3.326 1.255  C15 A1IZX 12 
A1IZX C16 C13 C 0 1 N N N N N N -9.934  3.792  -15.903 -2.891 4.921  0.370  C16 A1IZX 13 
A1IZX C19 C14 C 0 1 Y N N N N N -0.345  9.668  -14.223 4.857  1.240  1.066  C19 A1IZX 14 
A1IZX C20 C15 C 0 1 Y N N N N N -0.951  10.704 -14.924 5.504  0.120  0.552  C20 A1IZX 15 
A1IZX C21 C16 C 0 1 Y N N N N N -2.216  10.529 -15.424 4.838  -0.774 -0.234 C21 A1IZX 16 
A1IZX C22 C17 C 0 1 Y N N N N N -2.956  9.346  -15.136 3.487  -0.562 -0.527 C22 A1IZX 17 
A1IZX C24 C18 C 0 1 N N N N N N 0.098   12.648 -13.815 7.784  1.072  0.352  C24 A1IZX 18 
A1IZX O   O1  O 0 1 N N N N N N -10.901 3.782  -15.143 -4.049 4.922  0.738  O   A1IZX 19 
A1IZX O1  O2  O 0 1 N N N N N N -9.968  3.242  -17.088 -2.184 6.068  0.368  O1  A1IZX 20 
A1IZX C6  C19 C 0 1 Y N N N N N -8.615  4.355  -15.518 -2.260 3.665  -0.076 C6  A1IZX 21 
A1IZX C5  C20 C 0 1 Y N N N N N -7.689  4.770  -16.478 -0.927 3.664  -0.499 C5  A1IZX 22 
A1IZX C4  C21 C 0 1 Y N N N N N -6.452  5.268  -16.094 -0.334 2.493  -0.916 C4  A1IZX 23 
A1IZX F   F1  F 0 1 N N N N N N -8.605  6.685  -12.157 -1.731 -0.882 1.169  F   A1IZX 24 
A1IZX F3  F2  F 0 1 N N N N N N -8.398  8.385  -10.002 -4.000 -4.402 1.070  F3  A1IZX 25 
A1IZX F2  F3  F 0 1 N N N N N N -9.625  6.704  -9.436  -1.819 -3.730 0.957  F2  A1IZX 26 
A1IZX F1  F4  F 0 1 N N N N N N -7.956  7.316  -8.184  -3.189 -2.897 2.585  F1  A1IZX 27 
A1IZX N2  N1  N 0 1 N N N N N N -4.850  5.853  -14.319 -0.451 0.125  -1.334 N2  A1IZX 28 
A1IZX N1  N2  N 0 1 Y N N N N N -4.953  7.956  -15.217 1.467  -1.186 -1.566 N1  A1IZX 29 
A1IZX N3  N3  N 0 1 Y N N N N N -2.944  7.130  -14.157 1.530  0.762  -0.296 N3  A1IZX 30 
A1IZX C17 C22 C 0 1 Y N N N N N -2.344  8.338  -14.366 2.826  0.576  -0.004 C17 A1IZX 31 
A1IZX N   N4  N 0 1 N N N N N N -5.023  10.020 -16.212 3.335  -2.579 -1.877 N   A1IZX 32 
A1IZX C   C23 C 0 1 N N N N N N -6.256  9.703  -16.889 2.551  -3.489 -2.716 C   A1IZX 33 
A1IZX C23 C24 C 0 1 N N N N N N -0.158  11.975 -15.166 6.959  -0.108 0.868  C23 A1IZX 34 
A1IZX C25 C25 C 0 1 N N N N N N 1.178   11.660 -15.832 7.139  -0.232 2.383  C25 A1IZX 35 
A1IZX C18 C26 C 0 1 Y N N N N N -0.986  8.487  -14.017 3.540  1.475  0.799  C18 A1IZX 36 
A1IZX H7  H1  H 0 1 N N N N N N -9.081  4.339  -13.424 -4.022 2.475  0.252  H7  A1IZX 37 
A1IZX H8  H2  H 0 1 N N N N N N -5.204  3.748  -12.150 -4.553 0.688  -1.999 H8  A1IZX 38 
A1IZX H9  H3  H 0 1 N N N N N N -4.850  4.102  -9.746  -5.828 -1.415 -1.996 H9  A1IZX 39 
A1IZX H10 H4  H 0 1 N N N N N N -6.241  5.694  -8.492  -5.172 -3.256 -0.502 H10 A1IZX 40 
A1IZX H13 H5  H 0 1 N N N N N N 0.654   9.804  -13.835 5.406  1.933  1.686  H13 A1IZX 41 
A1IZX H14 H6  H 0 1 N N N N N N -2.656  11.297 -16.043 5.350  -1.640 -0.627 H14 A1IZX 42 
A1IZX H17 H7  H 0 1 N N N N N N 0.673   13.573 -13.969 7.447  1.990  0.834  H17 A1IZX 43 
A1IZX H18 H8  H 0 1 N N N N N N -0.863  12.889 -13.337 8.837  0.908  0.580  H18 A1IZX 44 
A1IZX H16 H9  H 0 1 N N N N N N 0.668   11.965 -13.168 7.656  1.161  -0.727 H16 A1IZX 45 
A1IZX H11 H10 H 0 1 N N N N N N -10.825 2.860  -17.236 -2.640 6.866  0.669  H11 A1IZX 46 
A1IZX H6  H11 H 0 1 N N N N N N -7.938  4.703  -17.527 -0.361 4.584  -0.500 H6  A1IZX 47 
A1IZX H5  H12 H 0 1 N N N N N N -5.731  5.560  -16.843 0.696  2.497  -1.242 H5  A1IZX 48 
A1IZX H4  H13 H 0 1 N N N N N N -4.309  5.185  -13.807 -0.966 -0.539 -1.818 H4  A1IZX 49 
A1IZX H3  H14 H 0 1 N N N N N N -4.390  10.330 -16.922 4.270  -2.767 -1.701 H3  A1IZX 50 
A1IZX H   H15 H 0 1 N N N N N N -6.621  10.593 -17.424 3.184  -4.312 -3.049 H   A1IZX 51 
A1IZX H2  H16 H 0 1 N N N N N N -6.081  8.889  -17.608 1.714  -3.884 -2.141 H2  A1IZX 52 
A1IZX H1  H17 H 0 1 N N N N N N -7.008  9.385  -16.152 2.173  -2.947 -3.583 H1  A1IZX 53 
A1IZX H15 H18 H 0 1 N N N N N N -0.737  12.654 -15.809 7.297  -1.026 0.386  H15 A1IZX 54 
A1IZX H19 H19 H 0 1 N N N N N N 1.735   12.594 -15.998 6.802  0.686  2.865  H19 A1IZX 55 
A1IZX H21 H20 H 0 1 N N N N N N 1.764   10.994 -15.181 6.551  -1.073 2.751  H21 A1IZX 56 
A1IZX H20 H21 H 0 1 N N N N N N 0.998   11.164 -16.797 8.192  -0.397 2.611  H20 A1IZX 57 
A1IZX H12 H22 H 0 1 N N N N N N -0.451  7.656  -13.582 3.051  2.348  1.205  H12 A1IZX 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 
A1IZX C   N   SING N N 1  
A1IZX N   C1  SING N N 2  
A1IZX C1  N1  DOUB Y N 3  
A1IZX N1  C2  SING Y N 4  
A1IZX C2  N2  SING N N 5  
A1IZX N2  C3  SING N N 6  
A1IZX C3  C4  DOUB Y N 7  
A1IZX C4  C5  SING Y N 8  
A1IZX C5  C6  DOUB Y N 9  
A1IZX C7  C6  SING Y N 10 
A1IZX C8  C7  DOUB Y N 11 
A1IZX C3  C8  SING Y N 12 
A1IZX C9  C8  SING N N 13 
A1IZX C9  C10 DOUB Y N 14 
A1IZX C10 C11 SING Y N 15 
A1IZX C11 C12 DOUB Y N 16 
A1IZX C12 C13 SING Y N 17 
A1IZX C13 C14 DOUB Y N 18 
A1IZX C14 C9  SING Y N 19 
A1IZX F   C14 SING N N 20 
A1IZX C15 C13 SING N N 21 
A1IZX F1  C15 SING N N 22 
A1IZX F2  C15 SING N N 23 
A1IZX F3  C15 SING N N 24 
A1IZX C6  C16 SING N N 25 
A1IZX C16 O   DOUB N N 26 
A1IZX O1  C16 SING N N 27 
A1IZX N3  C2  DOUB Y N 28 
A1IZX C17 N3  SING Y N 29 
A1IZX C17 C18 DOUB Y N 30 
A1IZX C18 C19 SING Y N 31 
A1IZX C19 C20 DOUB Y N 32 
A1IZX C20 C21 SING Y N 33 
A1IZX C21 C22 DOUB Y N 34 
A1IZX C1  C22 SING Y N 35 
A1IZX C22 C17 SING Y N 36 
A1IZX C23 C20 SING N N 37 
A1IZX C24 C23 SING N N 38 
A1IZX C25 C23 SING N N 39 
A1IZX C7  H7  SING N N 40 
A1IZX C10 H8  SING N N 41 
A1IZX C11 H9  SING N N 42 
A1IZX C12 H10 SING N N 43 
A1IZX C19 H13 SING N N 44 
A1IZX C21 H14 SING N N 45 
A1IZX C24 H17 SING N N 46 
A1IZX C24 H18 SING N N 47 
A1IZX C24 H16 SING N N 48 
A1IZX O1  H11 SING N N 49 
A1IZX C5  H6  SING N N 50 
A1IZX C4  H5  SING N N 51 
A1IZX N2  H4  SING N N 52 
A1IZX N   H3  SING N N 53 
A1IZX C   H   SING N N 54 
A1IZX C   H2  SING N N 55 
A1IZX C   H1  SING N N 56 
A1IZX C23 H15 SING N N 57 
A1IZX C25 H19 SING N N 58 
A1IZX C25 H21 SING N N 59 
A1IZX C25 H20 SING N N 60 
A1IZX C18 H12 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 
A1IZX InChI            InChI                1.06  "InChI=1S/C26H22F4N4O2/c1-13(2)14-7-9-21-18(11-14)23(31-3)34-25(33-21)32-20-10-8-15(24(35)36)12-17(20)16-5-4-6-19(22(16)27)26(28,29)30/h4-13H,1-3H3,(H,35,36)(H2,31,32,33,34)" 
A1IZX InChIKey         InChI                1.06  NVXLCRYRBAZDFU-UHFFFAOYSA-N                                                                                                                                                    
A1IZX SMILES_CANONICAL CACTVS               3.385 "CNc1nc(Nc2ccc(cc2c3cccc(c3F)C(F)(F)F)C(O)=O)nc4ccc(cc14)C(C)C"                                                                                                                
A1IZX SMILES           CACTVS               3.385 "CNc1nc(Nc2ccc(cc2c3cccc(c3F)C(F)(F)F)C(O)=O)nc4ccc(cc14)C(C)C"                                                                                                                
A1IZX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3c4cccc(c4F)C(F)(F)F)C(=O)O)NC"                                                                                                              
A1IZX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3c4cccc(c4F)C(F)(F)F)C(=O)O)NC"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IZX 
_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        "3-[2-fluoranyl-3-(trifluoromethyl)phenyl]-4-[[4-(methylamino)-6-propan-2-yl-quinazolin-2-yl]amino]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZX "Create component" 2025-01-27 PDBE 
A1IZX "Initial release"  2025-11-12 RCSB 
# 
