data_A1I6Z
# 
_chem_comp.id                                    A1I6Z 
_chem_comp.name                                  Zidesamtinib 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 F N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        419.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I6Z 
_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        9QEK 
_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 
A1I6Z N1  N1  N 0 1 Y N N N N N 43.371 -18.129 -7.782 -2.123 3.326  0.482  N1  A1I6Z 1  
A1I6Z N3  N2  N 0 1 Y N N N N N 41.655 -23.074 -2.340 0.532  -3.354 1.434  N3  A1I6Z 2  
A1I6Z C4  C1  C 0 1 N N N N N N 43.015 -19.780 -2.628 -0.546 -1.344 -1.327 C4  A1I6Z 3  
A1I6Z C5  C2  C 0 1 Y N N N N N 42.214 -21.025 -2.585 0.153  -2.063 -0.206 C5  A1I6Z 4  
A1I6Z C6  C3  C 0 1 Y N N N N N 40.834 -21.205 -2.932 1.475  -1.869 0.247  C6  A1I6Z 5  
A1I6Z C7  C4  C 0 1 Y N N N N N 39.938 -20.178 -3.381 2.493  -0.978 -0.358 C7  A1I6Z 6  
A1I6Z C8  C5  C 0 1 Y N N N N N 39.433 -20.016 -4.675 2.608  0.324  0.147  C8  A1I6Z 7  
A1I6Z C10 C6  C 0 1 Y N N N N N 41.666 -19.679 -6.864 -0.079 2.155  0.653  C10 A1I6Z 8  
A1I6Z C13 C7  C 0 1 N N N N N N 38.456 -21.629 -6.384 2.569  0.837  2.578  C13 A1I6Z 9  
A1I6Z C15 C8  C 0 1 Y N N N N N 38.169 -18.091 -3.873 4.346  0.785  -1.444 C15 A1I6Z 10 
A1I6Z C17 C9  C 0 1 Y N N N N N 39.564 -19.293 -2.343 3.319  -1.380 -1.397 C17 A1I6Z 11 
A1I6Z C20 C10 C 0 1 N N N N N N 46.912 -20.089 -5.931 -5.117 0.298  -0.009 C20 A1I6Z 12 
A1I6Z C21 C11 C 0 1 N N N N N N 47.744 -18.799 -5.978 -5.659 1.156  -1.153 C21 A1I6Z 13 
A1I6Z F   F1  F 0 1 N N N N N N 37.333 -17.088 -4.121 5.236  1.647  -1.981 F   A1I6Z 14 
A1I6Z C14 C12 C 0 1 Y N N N N N 38.534 -18.961 -4.910 3.534  1.187  -0.394 C14 A1I6Z 15 
A1I6Z C9  C13 C 0 1 N N R N N N 39.702 -20.886 -5.909 1.740  0.787  1.293  C9  A1I6Z 16 
A1I6Z O   O1  O 0 1 N N N N N N 40.406 -20.222 -7.000 1.243  2.101  0.987  O   A1I6Z 17 
A1I6Z C11 C14 C 0 1 Y N N N N N 42.526 -20.006 -5.830 -0.687 1.004  0.191  C11 A1I6Z 18 
A1I6Z C1  C15 C 0 1 Y N N N N N 43.796 -19.403 -5.753 -2.064 1.036  -0.073 C1  A1I6Z 19 
A1I6Z C12 C16 C 0 1 Y N N N N N 42.106 -18.737 -7.848 -0.831 3.323  0.782  C12 A1I6Z 20 
A1I6Z N   N3  N 0 1 N N N N N N 41.312 -18.375 -8.896 -0.222 4.492  1.229  N   A1I6Z 21 
A1I6Z C   C17 C 0 1 Y N N N N N 44.167 -18.478 -6.744 -2.754 2.233  0.080  C   A1I6Z 22 
A1I6Z C16 C18 C 0 1 Y N N N N N 38.682 -18.245 -2.575 4.241  -0.505 -1.939 C16 A1I6Z 23 
A1I6Z N2  N4  N 0 1 Y N N N N N 40.505 -22.510 -2.767 1.607  -2.664 1.288  N2  A1I6Z 24 
A1I6Z C18 C19 C 0 1 N N N N N N 41.748 -24.513 -2.022 0.326  -4.370 2.469  C18 A1I6Z 25 
A1I6Z N4  N5  N 0 1 Y N N N N N 42.715 -22.222 -2.219 -0.337 -3.027 0.544  N4  A1I6Z 26 
A1I6Z C3  C20 C 0 1 Y N N N N N 44.310 -19.963 -3.320 -2.030 -1.270 -1.072 C3  A1I6Z 27 
A1I6Z C19 C21 C 0 1 Y N N N N N 45.503 -20.357 -2.667 -2.960 -2.263 -1.378 C19 A1I6Z 28 
A1I6Z N5  N6  N 0 1 Y N N N N N 46.516 -20.438 -3.549 -4.155 -1.834 -1.042 N5  A1I6Z 29 
A1I6Z N6  N7  N 0 1 Y N N N N N 46.005 -20.086 -4.758 -4.025 -0.544 -0.505 N6  A1I6Z 30 
A1I6Z C2  C22 C 0 1 Y N N N N N 44.645 -19.786 -4.664 -2.710 -0.215 -0.526 C2  A1I6Z 31 
A1I6Z H1  H1  H 0 1 N N N N N N 43.210 -19.450 -1.597 -0.146 -0.334 -1.410 H1  A1I6Z 32 
A1I6Z H2  H2  H 0 1 N N N N N N 42.438 -19.008 -3.158 -0.369 -1.878 -2.261 H2  A1I6Z 33 
A1I6Z H3  H3  H 0 1 N N N N N N 37.965 -22.110 -5.525 3.398  1.532  2.448  H3  A1I6Z 34 
A1I6Z H4  H4  H 0 1 N N N N N N 37.761 -20.917 -6.852 1.940  1.172  3.403  H4  A1I6Z 35 
A1I6Z H5  H5  H 0 1 N N N N N N 38.744 -22.396 -7.118 2.958  -0.157 2.798  H5  A1I6Z 36 
A1I6Z H6  H6  H 0 1 N N N N N N 39.971 -19.434 -1.353 3.241  -2.384 -1.786 H6  A1I6Z 37 
A1I6Z H7  H7  H 0 1 N N N N N N 46.313 -20.166 -6.850 -4.744 0.945  0.786  H7  A1I6Z 38 
A1I6Z H8  H8  H 0 1 N N N N N N 47.589 -20.953 -5.861 -5.914 -0.334 0.382  H8  A1I6Z 39 
A1I6Z H9  H9  H 0 1 N N N N N N 48.409 -18.822 -6.854 -4.862 1.788  -1.543 H9  A1I6Z 40 
A1I6Z H10 H10 H 0 1 N N N N N N 47.072 -17.932 -6.051 -6.032 0.509  -1.947 H10 A1I6Z 41 
A1I6Z H11 H11 H 0 1 N N N N N N 48.348 -18.719 -5.062 -6.472 1.782  -0.784 H11 A1I6Z 42 
A1I6Z H12 H12 H 0 1 N N N N N N 38.121 -18.820 -5.898 3.628  2.187  0.002  H12 A1I6Z 43 
A1I6Z H13 H13 H 0 1 N N N N N N 40.383 -21.674 -5.554 0.903  0.100  1.423  H13 A1I6Z 44 
A1I6Z H14 H14 H 0 1 N N N N N N 42.223 -20.724 -5.082 -0.115 0.101  0.038  H14 A1I6Z 45 
A1I6Z H15 H15 H 0 1 N N N N N N 41.792 -17.706 -9.463 -0.742 5.305  1.320  H15 A1I6Z 46 
A1I6Z H16 H16 H 0 1 N N N N N N 41.095 -19.183 -9.444 0.723  4.493  1.449  H16 A1I6Z 47 
A1I6Z H17 H17 H 0 1 N N N N N N 45.142 -18.020 -6.673 -3.813 2.272  -0.131 H17 A1I6Z 48 
A1I6Z H18 H18 H 0 1 N N N N N N 38.400 -17.569 -1.781 4.880  -0.827 -2.748 H18 A1I6Z 49 
A1I6Z H19 H19 H 0 1 N N N N N N 40.771 -24.990 -2.190 0.650  -5.341 2.095  H19 A1I6Z 50 
A1I6Z H20 H20 H 0 1 N N N N N N 42.502 -24.984 -2.670 0.905  -4.110 3.355  H20 A1I6Z 51 
A1I6Z H21 H21 H 0 1 N N N N N N 42.040 -24.638 -0.969 -0.732 -4.416 2.727  H21 A1I6Z 52 
A1I6Z H22 H22 H 0 1 N N N N N N 45.588 -20.563 -1.610 -2.736 -3.224 -1.818 H22 A1I6Z 53 
# 
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 
A1I6Z N   C12 SING N N 1  
A1I6Z C12 N1  DOUB Y N 2  
A1I6Z C12 C10 SING Y N 3  
A1I6Z N1  C   SING Y N 4  
A1I6Z O   C10 SING N N 5  
A1I6Z O   C9  SING N N 6  
A1I6Z C10 C11 DOUB Y N 7  
A1I6Z C   C1  DOUB Y N 8  
A1I6Z C13 C9  SING N N 9  
A1I6Z C21 C20 SING N N 10 
A1I6Z C20 N6  SING N N 11 
A1I6Z C9  C8  SING N N 12 
A1I6Z C11 C1  SING Y N 13 
A1I6Z C1  C2  SING N N 14 
A1I6Z C14 C8  DOUB Y N 15 
A1I6Z C14 C15 SING Y N 16 
A1I6Z N6  C2  SING Y N 17 
A1I6Z N6  N5  SING Y N 18 
A1I6Z C8  C7  SING Y N 19 
A1I6Z C2  C3  DOUB Y N 20 
A1I6Z F   C15 SING N N 21 
A1I6Z C15 C16 DOUB Y N 22 
A1I6Z N5  C19 DOUB Y N 23 
A1I6Z C7  C6  SING N N 24 
A1I6Z C7  C17 DOUB Y N 25 
A1I6Z C3  C19 SING Y N 26 
A1I6Z C3  C4  SING N N 27 
A1I6Z C6  N2  DOUB Y N 28 
A1I6Z C6  C5  SING Y N 29 
A1I6Z N2  N3  SING Y N 30 
A1I6Z C4  C5  SING N N 31 
A1I6Z C5  N4  DOUB Y N 32 
A1I6Z C16 C17 SING Y N 33 
A1I6Z N3  N4  SING Y N 34 
A1I6Z N3  C18 SING N N 35 
A1I6Z C4  H1  SING N N 36 
A1I6Z C4  H2  SING N N 37 
A1I6Z C13 H3  SING N N 38 
A1I6Z C13 H4  SING N N 39 
A1I6Z C13 H5  SING N N 40 
A1I6Z C17 H6  SING N N 41 
A1I6Z C20 H7  SING N N 42 
A1I6Z C20 H8  SING N N 43 
A1I6Z C21 H9  SING N N 44 
A1I6Z C21 H10 SING N N 45 
A1I6Z C21 H11 SING N N 46 
A1I6Z C14 H12 SING N N 47 
A1I6Z C9  H13 SING N N 48 
A1I6Z C11 H14 SING N N 49 
A1I6Z N   H15 SING N N 50 
A1I6Z N   H16 SING N N 51 
A1I6Z C   H17 SING N N 52 
A1I6Z C16 H18 SING N N 53 
A1I6Z C18 H19 SING N N 54 
A1I6Z C18 H20 SING N N 55 
A1I6Z C18 H21 SING N N 56 
A1I6Z C19 H22 SING N N 57 
# 
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 
A1I6Z InChI            InChI                1.06  "InChI=1S/C22H22FN7O/c1-4-30-21-13(11-26-30)7-18-20(28-29(3)27-18)16-6-5-15(23)9-17(16)12(2)31-19-8-14(21)10-25-22(19)24/h5-6,8-12H,4,7H2,1-3H3,(H2,24,25)/t12-/m1/s1" 
A1I6Z InChIKey         InChI                1.06  DTWUUAFTYSMNQX-GFCCVEGCSA-N                                                                                                                                            
A1I6Z SMILES_CANONICAL CACTVS               3.385 "CCn1ncc2Cc3nn(C)nc3c4ccc(F)cc4[C@@H](C)Oc5cc(cnc5N)c12"                                                                                                               
A1I6Z SMILES           CACTVS               3.385 "CCn1ncc2Cc3nn(C)nc3c4ccc(F)cc4[CH](C)Oc5cc(cnc5N)c12"                                                                                                                 
A1I6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c-2c(cn1)Cc3c(nn(n3)C)-c4ccc(cc4[C@H](Oc5cc2cnc5N)C)F"                                                                                                            
A1I6Z SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c-2c(cn1)Cc3c(nn(n3)C)-c4ccc(cc4C(Oc5cc2cnc5N)C)F"                                                                                                                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I6Z "Create component" 2025-03-19 PDBE 
A1I6Z "Initial release"  2025-04-30 RCSB 
# 
