data_A1I1Y
# 
_chem_comp.id                                    A1I1Y 
_chem_comp.name                                  "~{N}-[5-(3,5-dicyano-1,2,6-trimethyl-4~{H}-pyridin-4-yl)-6-fluoranyl-7-methyl-1~{H}-indazol-3-yl]-2-ethyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H25 F N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-14 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        468.525 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1Y 
_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        9IC2 
_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 
A1I1Y C4  C1  C 0 1 Y N N N N N -27.736 23.495 -8.834  6.538  -1.542 -0.221 C4  A1I1Y 1  
A1I1Y C14 C2  C 0 1 Y N N N N N -19.836 28.001 -6.603  -2.896 2.136  -0.028 C14 A1I1Y 2  
A1I1Y C5  C3  C 0 1 Y N N N N N -28.067 23.504 -10.171 6.000  -2.810 -0.088 C5  A1I1Y 3  
A1I1Y C6  C4  C 0 1 Y N N N N N -27.322 24.248 -11.053 4.633  -2.977 0.045  C6  A1I1Y 4  
A1I1Y C11 C5  C 0 1 Y N N N N N -20.486 27.363 -8.804  -0.612 2.861  -0.060 C11 A1I1Y 5  
A1I1Y C7  C6  C 0 1 Y N N N N N -26.243 24.981 -10.599 3.797  -1.879 0.045  C7  A1I1Y 6  
A1I1Y C8  C7  C 0 1 Y N N N N N -25.896 24.985 -9.254  4.334  -0.598 -0.088 C8  A1I1Y 7  
A1I1Y C9  C8  C 0 1 N N N N N N -24.712 25.810 -8.831  3.444  0.583  -0.088 C9  A1I1Y 8  
A1I1Y C10 C9  C 0 1 Y N N N N N -22.358 26.305 -9.476  1.265  1.536  -0.071 C10 A1I1Y 9  
A1I1Y C12 C10 C 0 1 Y N N N N N -19.548 27.962 -7.954  -1.972 3.160  -0.047 C12 A1I1Y 10 
A1I1Y C13 C11 C 0 1 N N N N N N -18.265 28.560 -8.451  -2.432 4.595  -0.054 C13 A1I1Y 11 
A1I1Y N1  N1  N 0 1 N N N N N N -23.581 25.665 -9.588  2.107  0.419  -0.071 N1  A1I1Y 12 
A1I1Y N2  N2  N 0 1 Y N N N N N -21.618 26.541 -10.564 1.644  2.787  -0.086 N2  A1I1Y 13 
A1I1Y C3  C12 C 0 1 Y N N N N N -26.655 24.228 -8.341  5.714  -0.436 -0.217 C3  A1I1Y 14 
A1I1Y N3  N3  N 0 1 Y N N N N N -20.489 27.178 -10.154 0.525  3.626  -0.080 N3  A1I1Y 15 
A1I1Y C1  C13 C 0 1 N N N N N N -25.429 23.032 -6.498  6.433  1.591  1.019  C1  A1I1Y 16 
A1I1Y C15 C14 C 0 1 Y N N N N N -21.009 27.463 -6.097  -2.481 0.808  -0.015 C15 A1I1Y 17 
A1I1Y C16 C15 C 0 1 N N N N N N -21.260 27.525 -4.593  -3.508 -0.294 0.012  C16 A1I1Y 18 
A1I1Y C17 C16 C 0 1 N N N N N N -22.731 27.347 -4.255  -3.341 -1.156 -1.207 C17 A1I1Y 19 
A1I1Y C18 C17 C 0 1 N N N N N N -23.542 28.518 -4.286  -3.805 -0.674 -2.473 C18 A1I1Y 20 
A1I1Y C19 C18 C 0 1 N N N N N N -23.267 26.151 -3.938  -2.767 -2.367 -1.136 C19 A1I1Y 21 
A1I1Y C2  C19 C 0 1 N N N N N N -26.376 24.147 -6.859  6.302  0.944  -0.362 C2  A1I1Y 22 
A1I1Y C20 C20 C 0 1 N N N N N N -24.729 25.843 -4.072  -2.612 -3.193 -2.387 C20 A1I1Y 23 
A1I1Y C21 C21 C 0 1 N N N N N N -23.052 23.938 -2.867  -1.367 -3.976 0.082  C21 A1I1Y 24 
A1I1Y C22 C22 C 0 1 N N N N N N -21.075 25.231 -3.581  -2.757 -2.316 1.242  C22 A1I1Y 25 
A1I1Y C23 C23 C 0 1 N N N N N N -20.278 23.976 -3.394  -2.591 -3.087 2.526  C23 A1I1Y 26 
A1I1Y C24 C24 C 0 1 N N N N N N -20.514 26.422 -3.865  -3.332 -1.103 1.266  C24 A1I1Y 27 
A1I1Y C25 C25 C 0 1 N N N N N N -19.164 26.688 -3.494  -3.786 -0.568 2.514  C25 A1I1Y 28 
A1I1Y C26 C26 C 0 1 Y N N N N N -21.936 26.866 -6.941  -1.153 0.495  -0.028 C26 A1I1Y 29 
A1I1Y C27 C27 C 0 1 Y N N N N N -21.680 26.814 -8.315  -0.198 1.516  -0.053 C27 A1I1Y 30 
A1I1Y F1  F1  F 0 1 N N N N N N -18.943 28.573 -5.759  -4.215 2.426  -0.016 F1  A1I1Y 31 
A1I1Y N4  N4  N 0 1 N N N N N N -24.203 29.450 -4.356  -4.173 -0.292 -3.478 N4  A1I1Y 32 
A1I1Y N5  N5  N 0 1 N N N N N N -22.447 25.143 -3.473  -2.318 -2.862 0.062  N5  A1I1Y 33 
A1I1Y N6  N6  N 0 1 N N N N N N -18.065 26.884 -3.247  -4.146 -0.144 3.504  N6  A1I1Y 34 
A1I1Y O1  O1  O 0 1 N N N N N N -24.771 26.575 -7.882  3.920  1.702  -0.103 O1  A1I1Y 35 
A1I1Y H6  H1  H 0 1 N N N N N N -28.328 22.906 -8.149  7.606  -1.418 -0.325 H6  A1I1Y 36 
A1I1Y H7  H2  H 0 1 N N N N N N -28.909 22.928 -10.525 6.649  -3.672 -0.088 H7  A1I1Y 37 
A1I1Y H8  H3  H 0 1 N N N N N N -27.580 24.260 -12.102 4.219  -3.969 0.148  H8  A1I1Y 38 
A1I1Y H9  H4  H 0 1 N N N N N N -25.660 25.560 -11.300 2.730  -2.011 0.149  H9  A1I1Y 39 
A1I1Y H13 H5  H 0 1 N N N N N N -18.425 29.620 -8.698  -2.555 4.932  -1.084 H13 A1I1Y 40 
A1I1Y H12 H6  H 0 1 N N N N N N -17.495 28.478 -7.669  -3.385 4.673  0.470  H12 A1I1Y 41 
A1I1Y H14 H7  H 0 1 N N N N N N -17.933 28.020 -9.350  -1.690 5.217  0.446  H14 A1I1Y 42 
A1I1Y H10 H8  H 0 1 N N N N N N -23.648 24.999 -10.331 1.727  -0.474 -0.059 H10 A1I1Y 43 
A1I1Y H11 H9  H 0 1 N N N N N N -19.755 27.473 -10.765 0.550  4.596  -0.088 H11 A1I1Y 44 
A1I1Y H2  H10 H 0 1 N N N N N N -25.267 23.026 -5.410  6.858  2.589  0.914  H2  A1I1Y 45 
A1I1Y H1  H11 H 0 1 N N N N N N -25.860 22.069 -6.810  5.448  1.662  1.481  H1  A1I1Y 46 
A1I1Y H3  H12 H 0 1 N N N N N N -24.468 23.187 -7.011  7.085  0.982  1.645  H3  A1I1Y 47 
A1I1Y H15 H13 H 0 1 N N N N N N -20.920 28.500 -4.214  -4.506 0.145  0.007  H15 A1I1Y 48 
A1I1Y H4  H14 H 0 1 N N N N N N -27.327 23.983 -6.332  7.287  0.873  -0.824 H4  A1I1Y 49 
A1I1Y H5  H15 H 0 1 N N N N N N -25.935 25.101 -6.533  5.650  1.553  -0.988 H5  A1I1Y 50 
A1I1Y H18 H16 H 0 1 N N N N N N -24.917 24.807 -3.752  -3.021 -2.645 -3.236 H18 A1I1Y 51 
A1I1Y H17 H17 H 0 1 N N N N N N -25.308 26.532 -3.440  -1.555 -3.395 -2.560 H17 A1I1Y 52 
A1I1Y H16 H18 H 0 1 N N N N N N -25.034 25.964 -5.122  -3.148 -4.134 -2.270 H16 A1I1Y 53 
A1I1Y H21 H19 H 0 1 N N N N N N -22.257 23.245 -2.555  -0.349 -3.585 0.070  H21 A1I1Y 54 
A1I1Y H20 H20 H 0 1 N N N N N N -23.649 24.229 -1.990  -1.518 -4.567 0.985  H20 A1I1Y 55 
A1I1Y H19 H21 H 0 1 N N N N N N -23.701 23.443 -3.605  -1.525 -4.604 -0.794 H19 A1I1Y 56 
A1I1Y H24 H22 H 0 1 N N N N N N -19.207 24.201 -3.508  -2.993 -2.504 3.354  H24 A1I1Y 57 
A1I1Y H22 H23 H 0 1 N N N N N N -20.462 23.571 -2.388  -3.128 -4.033 2.453  H22 A1I1Y 58 
A1I1Y H23 H24 H 0 1 N N N N N N -20.579 23.235 -4.149  -1.533 -3.282 2.699  H23 A1I1Y 59 
A1I1Y H25 H25 H 0 1 N N N N N N -22.846 26.446 -6.540  -0.840 -0.539 -0.018 H25 A1I1Y 60 
# 
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 
A1I1Y C1  C2  SING N N 1  
A1I1Y C2  C3  SING N N 2  
A1I1Y C3  C4  DOUB Y N 3  
A1I1Y C4  C5  SING Y N 4  
A1I1Y C5  C6  DOUB Y N 5  
A1I1Y C6  C7  SING Y N 6  
A1I1Y C7  C8  DOUB Y N 7  
A1I1Y C8  C9  SING N N 8  
A1I1Y C9  O1  DOUB N N 9  
A1I1Y C9  N1  SING N N 10 
A1I1Y N1  C10 SING N N 11 
A1I1Y C10 N2  DOUB Y N 12 
A1I1Y N2  N3  SING Y N 13 
A1I1Y N3  C11 SING Y N 14 
A1I1Y C11 C12 DOUB Y N 15 
A1I1Y C12 C13 SING N N 16 
A1I1Y C12 C14 SING Y N 17 
A1I1Y C14 F1  SING N N 18 
A1I1Y C14 C15 DOUB Y N 19 
A1I1Y C15 C16 SING N N 20 
A1I1Y C16 C17 SING N N 21 
A1I1Y C17 C18 SING N N 22 
A1I1Y C18 N4  TRIP N N 23 
A1I1Y C17 C19 DOUB N N 24 
A1I1Y C19 C20 SING N N 25 
A1I1Y C19 N5  SING N N 26 
A1I1Y N5  C21 SING N N 27 
A1I1Y N5  C22 SING N N 28 
A1I1Y C22 C23 SING N N 29 
A1I1Y C22 C24 DOUB N N 30 
A1I1Y C24 C25 SING N N 31 
A1I1Y C25 N6  TRIP N N 32 
A1I1Y C15 C26 SING Y N 33 
A1I1Y C26 C27 DOUB Y N 34 
A1I1Y C3  C8  SING Y N 35 
A1I1Y C10 C27 SING Y N 36 
A1I1Y C11 C27 SING Y N 37 
A1I1Y C16 C24 SING N N 38 
A1I1Y C4  H6  SING N N 39 
A1I1Y C5  H7  SING N N 40 
A1I1Y C6  H8  SING N N 41 
A1I1Y C7  H9  SING N N 42 
A1I1Y C13 H13 SING N N 43 
A1I1Y C13 H12 SING N N 44 
A1I1Y C13 H14 SING N N 45 
A1I1Y N1  H10 SING N N 46 
A1I1Y N3  H11 SING N N 47 
A1I1Y C1  H2  SING N N 48 
A1I1Y C1  H1  SING N N 49 
A1I1Y C1  H3  SING N N 50 
A1I1Y C16 H15 SING N N 51 
A1I1Y C2  H4  SING N N 52 
A1I1Y C2  H5  SING N N 53 
A1I1Y C20 H18 SING N N 54 
A1I1Y C20 H17 SING N N 55 
A1I1Y C20 H16 SING N N 56 
A1I1Y C21 H21 SING N N 57 
A1I1Y C21 H20 SING N N 58 
A1I1Y C21 H19 SING N N 59 
A1I1Y C23 H24 SING N N 60 
A1I1Y C23 H22 SING N N 61 
A1I1Y C23 H23 SING N N 62 
A1I1Y C26 H25 SING N N 63 
# 
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 
A1I1Y InChI            InChI                1.06  "InChI=1S/C27H25FN6O/c1-6-17-9-7-8-10-18(17)27(35)31-26-20-11-19(24(28)14(2)25(20)32-33-26)23-21(12-29)15(3)34(5)16(4)22(23)13-30/h7-11,23H,6H2,1-5H3,(H2,31,32,33,35)" 
A1I1Y InChIKey         InChI                1.06  OZFFKOSQNBBYCA-UHFFFAOYSA-N                                                                                                                                             
A1I1Y SMILES_CANONICAL CACTVS               3.385 "CCc1ccccc1C(=O)Nc2n[nH]c3c(C)c(F)c(cc23)C4C(=C(C)N(C)C(=C4C#N)C)C#N"                                                                                                   
A1I1Y SMILES           CACTVS               3.385 "CCc1ccccc1C(=O)Nc2n[nH]c3c(C)c(F)c(cc23)C4C(=C(C)N(C)C(=C4C#N)C)C#N"                                                                                                   
A1I1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccccc1C(=O)Nc2c3cc(c(c(c3[nH]n2)C)F)C4C(=C(N(C(=C4C#N)C)C)C)C#N"                                                                                                   
A1I1Y SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccccc1C(=O)Nc2c3cc(c(c(c3[nH]n2)C)F)C4C(=C(N(C(=C4C#N)C)C)C)C#N"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1I1Y 
_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        "~{N}-[5-(3,5-dicyano-1,2,6-trimethyl-4~{H}-pyridin-4-yl)-6-fluoranyl-7-methyl-1~{H}-indazol-3-yl]-2-ethyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I1Y "Create component" 2025-02-14 PDBE 
A1I1Y "Initial release"  2025-09-03 RCSB 
# 
