data_A1ITB
# 
_chem_comp.id                                    A1ITB 
_chem_comp.name                                  "5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 F3 N9 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-29 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        471.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITB 
_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        9H8F 
_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 
A1ITB C1  C1  C 0 1 Y N N N N N 22.116 10.192 19.394 -3.940 -2.024 0.357  C1  A1ITB 1  
A1ITB C2  C2  C 0 1 Y N N N N N 20.951 9.558  18.925 -2.667 -1.437 0.314  C2  A1ITB 2  
A1ITB C3  C3  C 0 1 Y N N N N N 20.751 10.077 17.671 -2.816 -0.106 0.538  C3  A1ITB 3  
A1ITB N6  N1  N 0 1 Y N N N N N 16.148 6.254  15.319 4.806  -0.732 0.979  N6  A1ITB 4  
A1ITB C7  C4  C 0 1 Y N N N N N 18.598 6.861  19.702 0.916  -2.043 -0.386 C7  A1ITB 5  
A1ITB C8  C5  C 0 1 Y N N N N N 16.815 6.894  18.260 2.033  -0.036 -0.298 C8  A1ITB 6  
A1ITB C9  C6  C 0 1 Y N N N N N 17.296 8.126  17.680 0.842  0.612  0.051  C9  A1ITB 7  
A1ITB C10 C7  C 0 1 N N N N N N 16.637 8.914  16.585 0.838  2.100  0.287  C10 A1ITB 8  
A1ITB C11 C8  C 0 1 N N N N N N 16.296 10.351 16.873 0.013  2.965  -0.667 C11 A1ITB 9  
A1ITB C12 C9  C 0 1 N N N N N N 17.384 10.041 15.924 -0.468 2.736  0.767  C12 A1ITB 10 
A1ITB C13 C10 C 0 1 Y N N N N N 15.626 6.111  17.825 3.286  0.741  -0.431 C13 A1ITB 11 
A1ITB C14 C11 C 0 1 Y N N N N N 14.736 5.519  18.717 3.320  1.910  -1.182 C14 A1ITB 12 
A1ITB C15 C12 C 0 1 Y N N N N N 13.504 4.550  17.048 5.565  2.247  -0.733 C15 A1ITB 13 
A1ITB C16 C13 C 0 1 Y N N N N N 14.350 5.070  16.096 5.631  1.095  0.035  C16 A1ITB 14 
A1ITB C19 C14 C 0 1 N N N N N N 13.443 4.281  13.875 8.016  0.887  0.881  C19 A1ITB 15 
A1ITB C20 C15 C 0 1 N N N N N N 19.300 6.142  20.832 0.920  -3.502 -0.619 C20 A1ITB 16 
A1ITB O   O1  O 0 1 N N N N N N 20.356 6.574  21.299 -0.126 -4.122 -0.612 O   A1ITB 17 
A1ITB N8  N2  N 0 1 N N N N N N 18.705 5.042  21.291 2.083  -4.146 -0.840 N8  A1ITB 18 
A1ITB N3  N3  N 0 1 Y N N N N N 17.483 6.278  19.246 2.041  -1.346 -0.507 N3  A1ITB 19 
A1ITB C17 C16 C 0 1 Y N N N N N 15.449 5.852  16.450 4.472  0.313  0.200  C17 A1ITB 20 
A1ITB C18 C17 C 0 1 Y N N N N N 15.474 5.715  14.331 6.066  -0.654 1.303  C18 A1ITB 21 
A1ITB N7  N4  N 0 1 Y N N N N N 14.390 4.994  14.720 6.623  0.454  0.748  N7  A1ITB 22 
A1ITB N5  N5  N 0 1 Y N N N N N 13.688 4.774  18.353 4.434  2.609  -1.306 N5  A1ITB 23 
A1ITB N4  N6  N 0 1 Y N N N N N 18.413 8.678  18.172 -0.277 -0.075 0.167  N4  A1ITB 24 
A1ITB C6  C18 C 0 1 Y N N N N N 19.056 8.055  19.165 -0.278 -1.388 -0.042 C6  A1ITB 25 
A1ITB N2  N7  N 0 1 N N N N N N 20.227 8.634  19.652 -1.452 -2.107 0.080  N2  A1ITB 26 
A1ITB N   N8  N 0 1 Y N N N N N 21.747 10.949 17.445 -4.141 0.134  0.717  N   A1ITB 27 
A1ITB C4  C19 C 0 1 N N N N N N 21.966 11.767 16.263 -4.752 1.438  0.986  C4  A1ITB 28 
A1ITB C5  C20 C 0 1 N N N N N N 21.092 12.994 16.296 -5.836 1.718  -0.057 C5  A1ITB 29 
A1ITB F2  F1  F 0 1 N N N N N N 19.787 12.696 16.238 -6.420 2.963  0.200  F2  A1ITB 30 
A1ITB F1  F2  F 0 1 N N N N N N 21.324 13.829 15.287 -5.263 1.727  -1.334 F1  A1ITB 31 
A1ITB F   F3  F 0 1 N N N N N N 21.261 13.694 17.425 -6.815 0.722  0.008  F   A1ITB 32 
A1ITB N1  N9  N 0 1 Y N N N N N 22.591 11.033 18.498 -4.820 -1.085 0.592  N1  A1ITB 33 
A1ITB C   C21 C 0 1 N N N N N N 22.815 10.023 20.700 -4.243 -3.487 0.159  C   A1ITB 34 
A1ITB H1  H1  H 0 1 N N N N N N 19.946 9.831  16.994 -2.024 0.628  0.570  H1  A1ITB 35 
A1ITB H2  H2  H 0 1 N N N N N N 15.927 8.364  15.950 1.770  2.518  0.667  H2  A1ITB 36 
A1ITB H3  H3  H 0 1 N N N N N N 16.533 10.784 17.856 0.402  3.952  -0.916 H3  A1ITB 37 
A1ITB H4  H4  H 0 1 N N N N N N 15.350 10.775 16.504 -0.527 2.458  -1.467 H4  A1ITB 38 
A1ITB H5  H5  H 0 1 N N N N N N 18.429 10.244 16.202 -1.325 2.077  0.911  H5  A1ITB 39 
A1ITB H6  H6  H 0 1 N N N N N N 17.246 10.234 14.850 -0.396 3.572  1.462  H6  A1ITB 40 
A1ITB H7  H7  H 0 1 N N N N N N 14.904 5.672  19.773 2.421  2.252  -1.672 H7  A1ITB 41 
A1ITB H8  H8  H 0 1 N N N N N N 12.668 3.944  16.732 6.449  2.853  -0.864 H8  A1ITB 42 
A1ITB H9  H9  H 0 1 N N N N N N 12.680 3.799  14.504 8.611  0.451  0.078  H9  A1ITB 43 
A1ITB H10 H10 H 0 1 N N N N N N 12.957 4.991  13.189 8.066  1.974  0.820  H10 A1ITB 44 
A1ITB H11 H11 H 0 1 N N N N N N 13.976 3.515  13.293 8.409  0.558  1.843  H11 A1ITB 45 
A1ITB H12 H12 H 0 1 N N N N N N 19.115 4.530  22.046 2.917  -3.652 -0.846 H12 A1ITB 46 
A1ITB H13 H13 H 0 1 N N N N N N 17.848 4.729  20.881 2.085  -5.104 -0.993 H13 A1ITB 47 
A1ITB H14 H14 H 0 1 N N N N N N 15.757 5.834  13.296 6.591  -1.367 1.923  H14 A1ITB 48 
A1ITB H15 H15 H 0 1 N N N N N N 20.554 8.371  20.560 -1.439 -3.074 0.004  H15 A1ITB 49 
A1ITB H16 H16 H 0 1 N N N N N N 21.727 11.177 15.366 -5.199 1.431  1.981  H16 A1ITB 50 
A1ITB H17 H17 H 0 1 N N N N N N 23.021 12.076 16.228 -3.989 2.214  0.936  H17 A1ITB 51 
A1ITB H18 H18 H 0 1 N N N N N N 23.699 10.678 20.731 -4.209 -3.999 1.121  H18 A1ITB 52 
A1ITB H19 H19 H 0 1 N N N N N N 22.131 10.291 21.519 -5.237 -3.597 -0.276 H19 A1ITB 53 
A1ITB H20 H20 H 0 1 N N N N N N 23.131 8.975  20.814 -3.503 -3.924 -0.512 H20 A1ITB 54 
# 
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 
A1ITB C19 N7  SING N N 1  
A1ITB C18 N7  SING Y N 2  
A1ITB C18 N6  DOUB Y N 3  
A1ITB N7  C16 SING Y N 4  
A1ITB F1  C5  SING N N 5  
A1ITB N6  C17 SING Y N 6  
A1ITB C12 C10 SING N N 7  
A1ITB C12 C11 SING N N 8  
A1ITB C16 C17 DOUB Y N 9  
A1ITB C16 C15 SING Y N 10 
A1ITB F2  C5  SING N N 11 
A1ITB C4  C5  SING N N 12 
A1ITB C4  N   SING N N 13 
A1ITB C5  F   SING N N 14 
A1ITB C17 C13 SING Y N 15 
A1ITB C10 C11 SING N N 16 
A1ITB C10 C9  SING N N 17 
A1ITB C15 N5  DOUB Y N 18 
A1ITB N   C3  SING Y N 19 
A1ITB N   N1  SING Y N 20 
A1ITB C3  C2  DOUB Y N 21 
A1ITB C9  N4  DOUB Y N 22 
A1ITB C9  C8  SING Y N 23 
A1ITB C13 C8  SING N N 24 
A1ITB C13 C14 DOUB Y N 25 
A1ITB N4  C6  SING Y N 26 
A1ITB C8  N3  DOUB Y N 27 
A1ITB N5  C14 SING Y N 28 
A1ITB N1  C1  DOUB Y N 29 
A1ITB C2  C1  SING Y N 30 
A1ITB C2  N2  SING N N 31 
A1ITB C6  N2  SING N N 32 
A1ITB C6  C7  DOUB Y N 33 
A1ITB N3  C7  SING Y N 34 
A1ITB C1  C   SING N N 35 
A1ITB C7  C20 SING N N 36 
A1ITB C20 N8  SING N N 37 
A1ITB C20 O   DOUB N N 38 
A1ITB C3  H1  SING N N 39 
A1ITB C10 H2  SING N N 40 
A1ITB C11 H3  SING N N 41 
A1ITB C11 H4  SING N N 42 
A1ITB C12 H5  SING N N 43 
A1ITB C12 H6  SING N N 44 
A1ITB C14 H7  SING N N 45 
A1ITB C15 H8  SING N N 46 
A1ITB C19 H9  SING N N 47 
A1ITB C19 H10 SING N N 48 
A1ITB C19 H11 SING N N 49 
A1ITB N8  H12 SING N N 50 
A1ITB N8  H13 SING N N 51 
A1ITB C18 H14 SING N N 52 
A1ITB N2  H15 SING N N 53 
A1ITB C4  H16 SING N N 54 
A1ITB C4  H17 SING N N 55 
A1ITB C   H18 SING N N 56 
A1ITB C   H19 SING N N 57 
A1ITB C   H20 SING N N 58 
# 
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 
A1ITB InChI            InChI                1.06  "InChI=1S/C21H20F3N9O/c1-10-13(7-33(31-10)8-21(22,23)24)28-20-18(19(25)34)29-17(15(30-20)11-3-4-11)12-5-26-6-14-16(12)27-9-32(14)2/h5-7,9,11H,3-4,8H2,1-2H3,(H2,25,34)(H,28,30)" 
A1ITB InChIKey         InChI                1.06  YLGMPWWMPCGYBF-UHFFFAOYSA-N                                                                                                                                                      
A1ITB SMILES_CANONICAL CACTVS               3.385 "Cn1cnc2c1cncc2c3nc(C(N)=O)c(Nc4cn(CC(F)(F)F)nc4C)nc3C5CC5"                                                                                                                      
A1ITB SMILES           CACTVS               3.385 "Cn1cnc2c1cncc2c3nc(C(N)=O)c(Nc4cn(CC(F)(F)F)nc4C)nc3C5CC5"                                                                                                                      
A1ITB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)CC(F)(F)F)Nc2c(nc(c(n2)C3CC3)c4cncc5c4ncn5C)C(=O)N"                                                                                                                  
A1ITB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)CC(F)(F)F)Nc2c(nc(c(n2)C3CC3)c4cncc5c4ncn5C)C(=O)N"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1ITB 
_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        "5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ITB "Create component" 2024-10-29 PDBE 
A1ITB "Initial release"  2025-02-19 RCSB 
# 
