data_A1IVI
# 
_chem_comp.id                                    A1IVI 
_chem_comp.name                                  "[3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{H}-pyrazol-4-yl)phenyl]amino]pyrimidin-2-yl]indol-2-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H21 F2 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-29 
_chem_comp.pdbx_modified_date                    2026-06-12 
_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                        485.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVI 
_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        9HJF 
_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 
A1IVI C13 C1  C 0 1 Y N N N N N 83.029 110.610 104.297 -1.945 0.269  -0.278 C13 A1IVI 1  
A1IVI C15 C2  C 0 1 Y N N N N N 81.129 109.464 103.298 0.428  0.571  -0.202 C15 A1IVI 2  
A1IVI C17 C3  C 0 1 Y N N N N N 79.322 108.625 104.647 1.428  2.840  0.069  C17 A1IVI 3  
A1IVI C20 C4  C 0 1 Y N N N N N 76.883 107.503 104.671 3.556  4.458  0.296  C20 A1IVI 4  
A1IVI C21 C5  C 0 1 Y N N N N N 77.958 106.863 105.277 3.720  3.079  0.151  C21 A1IVI 5  
A1IVI C24 C6  C 0 1 Y N N N N N 78.637 105.462 108.203 4.231  0.321  0.749  C24 A1IVI 6  
A1IVI C26 C7  C 0 1 Y N N N N N 77.277 104.683 110.047 5.443  -1.621 0.026  C26 A1IVI 7  
A1IVI C28 C8  C 0 1 Y N N N N N 76.004 104.491 112.188 6.593  -3.787 -0.642 C28 A1IVI 8  
A1IVI C01 C9  C 0 1 N N N N N N 83.084 111.021 107.915 -4.133 3.201  -0.021 C01 A1IVI 9  
A1IVI C03 C10 C 0 1 Y N N N N N 84.408 111.528 105.851 -4.148 0.684  -0.280 C03 A1IVI 10 
A1IVI C04 C11 C 0 1 N N N N N N 85.611 112.261 106.501 -5.608 0.508  -0.329 C04 A1IVI 11 
A1IVI C07 C12 C 0 1 N N N N N N 88.197 112.966 106.081 -5.578 -2.096 -0.414 C07 A1IVI 12 
A1IVI C08 C13 C 0 1 N N N N N N 88.812 112.171 104.951 -6.881 -2.553 0.266  C08 A1IVI 13 
A1IVI C11 C14 C 0 1 N N N N N N 87.400 111.903 104.482 -7.513 -1.271 -0.306 C11 A1IVI 14 
A1IVI C12 C15 C 0 1 Y N N N N N 84.266 111.308 104.473 -3.231 -0.316 -0.365 C12 A1IVI 15 
A1IVI C14 C16 C 0 1 Y N N N N N 82.357 110.122 103.141 -0.646 -0.259 -0.311 C14 A1IVI 16 
A1IVI C16 C17 C 0 1 Y N N N N N 80.565 109.281 104.576 0.248  1.952  -0.057 C16 A1IVI 17 
A1IVI C19 C18 C 0 1 Y N N N N N 77.081 108.735 104.059 2.272  4.970  0.332  C19 A1IVI 18 
A1IVI C23 C19 C 0 1 Y N N N N N 77.569 105.270 107.330 5.142  1.132  0.084  C23 A1IVI 19 
A1IVI C25 C20 C 0 1 Y N N N N N 78.488 105.172 109.558 4.380  -1.050 0.724  C25 A1IVI 20 
A1IVI C27 C21 C 0 1 Y N N N N N 77.155 104.401 111.413 5.605  -3.097 -0.002 C27 A1IVI 21 
A1IVI C31 C22 C 0 1 Y N N N N N 78.178 103.978 112.256 4.768  -4.039 0.626  C31 A1IVI 22 
A1IVI C32 C23 C 0 1 Y N N N N N 76.208 104.481 109.172 6.359  -0.806 -0.635 C32 A1IVI 23 
A1IVI C33 C24 C 0 1 Y N N N N N 76.357 104.769 107.814 6.206  0.565  -0.608 C33 A1IVI 24 
A1IVI C35 C25 C 0 1 Y N N N N N 81.229 109.773 105.713 -1.030 2.494  -0.030 C35 A1IVI 25 
A1IVI C36 C26 C 0 1 Y N N N N N 82.488 110.445 105.546 -2.135 1.659  -0.139 C36 A1IVI 26 
A1IVI F09 F1  F 0 1 N N N N N N 89.581 113.304 104.910 -7.414 -3.730 -0.271 F09 A1IVI 27 
A1IVI F10 F2  F 0 1 N N N N N N 88.929 112.428 103.611 -6.811 -2.572 1.663  F10 A1IVI 28 
A1IVI N02 N1  N 0 1 Y N N N N N 83.336 111.008 106.469 -3.491 1.890  -0.143 N02 A1IVI 29 
A1IVI N06 N2  N 0 1 N N N N N N 86.884 112.362 105.784 -6.137 -0.731 -0.347 N06 A1IVI 30 
A1IVI N18 N3  N 0 1 Y N N N N N 78.304 109.252 104.073 1.243  4.146  0.211  N18 A1IVI 31 
A1IVI N22 N4  N 0 1 N N N N N N 77.728 105.552 105.895 4.989  2.522  0.111  N22 A1IVI 32 
A1IVI N29 N5  N 0 1 Y N N N N N 76.336 104.135 113.422 6.382  -5.101 -0.422 N29 A1IVI 33 
A1IVI N30 N6  N 0 1 Y N N N N N 77.666 103.821 113.469 5.236  -5.232 0.372  N30 A1IVI 34 
A1IVI N34 N7  N 0 1 Y N N N N N 79.166 107.439 105.240 2.643  2.309  0.041  N34 A1IVI 35 
A1IVI O05 O1  O 0 1 N N N N N N 85.526 112.764 107.575 -6.337 1.481  -0.354 O05 A1IVI 36 
A1IVI H1  H1  H 0 1 N N N N N N 80.608 109.092 102.428 1.427  0.159  -0.221 H1  A1IVI 37 
A1IVI H2  H2  H 0 1 N N N N N N 75.904 107.047 104.676 4.412  5.111  0.380  H2  A1IVI 38 
A1IVI H3  H3  H 0 1 N N N N N N 79.580 105.835 107.830 3.408  0.764  1.289  H3  A1IVI 39 
A1IVI H4  H4  H 0 1 N N N N N N 75.024 104.794 111.849 7.397  -3.359 -1.223 H4  A1IVI 40 
A1IVI H5  H5  H 0 1 N N N N N N 83.913 111.531 108.428 -4.265 3.445  1.034  H5  A1IVI 41 
A1IVI H6  H6  H 0 1 N N N N N N 82.144 111.555 108.118 -3.507 3.958  -0.493 H6  A1IVI 42 
A1IVI H7  H7  H 0 1 N N N N N N 83.006 109.987 108.283 -5.106 3.177  -0.512 H7  A1IVI 43 
A1IVI H8  H8  H 0 1 N N N N N N 88.593 112.714 107.076 -4.689 -2.237 0.200  H8  A1IVI 44 
A1IVI H9  H9  H 0 1 N N N N N N 88.234 114.056 105.936 -5.457 -2.472 -1.430 H9  A1IVI 45 
A1IVI H10 H10 H 0 1 N N N N N N 87.084 112.522 103.630 -7.961 -1.403 -1.291 H10 A1IVI 46 
A1IVI H11 H11 H 0 1 N N N N N N 87.192 110.845 104.264 -8.168 -0.753 0.395  H11 A1IVI 47 
A1IVI H12 H12 H 0 1 N N N N N N 84.955 111.607 103.697 -3.445 -1.369 -0.478 H12 A1IVI 48 
A1IVI H13 H13 H 0 1 N N N N N N 82.786 110.256 102.159 -0.498 -1.323 -0.423 H13 A1IVI 49 
A1IVI H14 H14 H 0 1 N N N N N N 76.263 109.257 103.585 2.110  6.031  0.448  H14 A1IVI 50 
A1IVI H15 H15 H 0 1 N N N N N N 79.316 105.327 110.234 3.674  -1.680 1.244  H15 A1IVI 51 
A1IVI H16 H16 H 0 1 N N N N N N 79.206 103.808 111.973 3.891  -3.814 1.216  H16 A1IVI 52 
A1IVI H17 H17 H 0 1 N N N N N N 75.268 104.103 109.545 7.188  -1.246 -1.168 H17 A1IVI 53 
A1IVI H18 H18 H 0 1 N N N N N N 75.533 104.604 107.135 6.913  1.197  -1.124 H18 A1IVI 54 
A1IVI H19 H19 H 0 1 N N N N N N 80.800 109.648 106.696 -1.165 3.560  0.083  H19 A1IVI 55 
A1IVI H20 H20 H 0 1 N N N N N N 77.674 104.769 105.276 5.771  3.096  0.102  H20 A1IVI 56 
A1IVI H21 H21 H 0 1 N N N N N N 75.709 104.101 114.200 6.927  -5.829 -0.759 H21 A1IVI 57 
# 
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 
A1IVI C14 C15 DOUB Y N 1  
A1IVI C14 C13 SING Y N 2  
A1IVI C15 C16 SING Y N 3  
A1IVI F10 C08 SING N N 4  
A1IVI C19 N18 DOUB Y N 5  
A1IVI C19 C20 SING Y N 6  
A1IVI N18 C17 SING Y N 7  
A1IVI C13 C12 SING Y N 8  
A1IVI C13 C36 DOUB Y N 9  
A1IVI C12 C03 DOUB Y N 10 
A1IVI C11 C08 SING N N 11 
A1IVI C11 N06 SING N N 12 
A1IVI C16 C17 SING N N 13 
A1IVI C16 C35 DOUB Y N 14 
A1IVI C17 N34 DOUB Y N 15 
A1IVI C20 C21 DOUB Y N 16 
A1IVI F09 C08 SING N N 17 
A1IVI C08 C07 SING N N 18 
A1IVI N34 C21 SING Y N 19 
A1IVI C21 N22 SING N N 20 
A1IVI C36 C35 SING Y N 21 
A1IVI C36 N02 SING Y N 22 
A1IVI N06 C07 SING N N 23 
A1IVI N06 C04 SING N N 24 
A1IVI C03 N02 SING Y N 25 
A1IVI C03 C04 SING N N 26 
A1IVI N22 C23 SING N N 27 
A1IVI N02 C01 SING N N 28 
A1IVI C04 O05 DOUB N N 29 
A1IVI C23 C33 DOUB Y N 30 
A1IVI C23 C24 SING Y N 31 
A1IVI C33 C32 SING Y N 32 
A1IVI C24 C25 DOUB Y N 33 
A1IVI C32 C26 DOUB Y N 34 
A1IVI C25 C26 SING Y N 35 
A1IVI C26 C27 SING N N 36 
A1IVI C27 C28 DOUB Y N 37 
A1IVI C27 C31 SING Y N 38 
A1IVI C28 N29 SING Y N 39 
A1IVI C31 N30 DOUB Y N 40 
A1IVI N29 N30 SING Y N 41 
A1IVI C15 H1  SING N N 42 
A1IVI C20 H2  SING N N 43 
A1IVI C24 H3  SING N N 44 
A1IVI C28 H4  SING N N 45 
A1IVI C01 H5  SING N N 46 
A1IVI C01 H6  SING N N 47 
A1IVI C01 H7  SING N N 48 
A1IVI C07 H8  SING N N 49 
A1IVI C07 H9  SING N N 50 
A1IVI C11 H10 SING N N 51 
A1IVI C11 H11 SING N N 52 
A1IVI C12 H12 SING N N 53 
A1IVI C14 H13 SING N N 54 
A1IVI C19 H14 SING N N 55 
A1IVI C25 H15 SING N N 56 
A1IVI C31 H16 SING N N 57 
A1IVI C32 H17 SING N N 58 
A1IVI C33 H18 SING N N 59 
A1IVI C35 H19 SING N N 60 
A1IVI N22 H20 SING N N 61 
A1IVI N29 H21 SING N N 62 
# 
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 
A1IVI InChI            InChI                1.06  "InChI=1S/C26H21F2N7O/c1-34-21-11-18(3-2-17(21)10-22(34)25(36)35-14-26(27,28)15-35)24-29-9-8-23(33-24)32-20-6-4-16(5-7-20)19-12-30-31-13-19/h2-13H,14-15H2,1H3,(H,30,31)(H,29,32,33)" 
A1IVI InChIKey         InChI                1.06  GWMOTZHLJFWMIZ-UHFFFAOYSA-N                                                                                                                                                           
A1IVI SMILES_CANONICAL CACTVS               3.385 "Cn1c(cc2ccc(cc12)c3nccc(Nc4ccc(cc4)c5c[nH]nc5)n3)C(=O)N6CC(F)(F)C6"                                                                                                                  
A1IVI SMILES           CACTVS               3.385 "Cn1c(cc2ccc(cc12)c3nccc(Nc4ccc(cc4)c5c[nH]nc5)n3)C(=O)N6CC(F)(F)C6"                                                                                                                  
A1IVI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2cc(ccc2cc1C(=O)N3CC(C3)(F)F)c4nccc(n4)Nc5ccc(cc5)c6c[nH]nc6"                                                                                                                    
A1IVI SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c2cc(ccc2cc1C(=O)N3CC(C3)(F)F)c4nccc(n4)Nc5ccc(cc5)c6c[nH]nc6"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IVI 
_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        "[3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{H}-pyrazol-4-yl)phenyl]amino]pyrimidin-2-yl]indol-2-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IVI "Create component" 2024-11-29 PDBE 
A1IVI "Initial release"  2026-06-17 RCSB 
# 
