data_A1D95
# 
_chem_comp.id                                    A1D95 
_chem_comp.name                                  "7-[2-fluoranyl-5-(oxetan-3-ylmethoxy)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 F N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-30 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        407.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D95 
_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        9IV5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D95 C10  C1  C 0 1 Y N N N N N -23.002 -6.922  76.105 1.022  -0.267 -0.421 C10  A1D95 1  
A1D95 C13  C2  C 0 1 Y N N N N N -21.903 -6.012  78.197 -0.361 -2.333 -0.603 C13  A1D95 2  
A1D95 C15  C3  C 0 1 Y N N N N N -21.056 -4.306  79.665 -1.034 -4.278 -1.835 C15  A1D95 3  
A1D95 C17  C4  C 0 1 Y N N N N N -19.550 -5.635  78.531 -0.025 -4.582 0.225  C17  A1D95 4  
A1D95 C20  C5  C 0 1 Y N N N N N -18.598 -7.138  77.250 0.931  -4.245 2.148  C20  A1D95 5  
A1D95 C22  C6  C 0 1 Y N N N N N -24.249 -7.005  78.177 -1.383 -0.072 -0.370 C22  A1D95 6  
A1D95 C26  C7  C 0 1 N N N N N N -27.858 -8.468  79.993 -4.779 2.412  -0.084 C26  A1D95 7  
A1D95 C01  C8  C 0 1 N N N N N N -23.641 -10.386 74.105 2.820  1.661  2.291  C01  A1D95 8  
A1D95 C02  C9  C 0 1 Y N N N N N -23.715 -9.073  73.336 3.212  1.995  0.875  C02  A1D95 9  
A1D95 C03  C10 C 0 1 Y N N N N N -23.884 -7.838  73.904 2.470  1.754  -0.244 C03  A1D95 10 
A1D95 C04  C11 C 0 1 Y N N N N N -23.890 -6.901  72.871 3.206  2.221  -1.350 C04  A1D95 11 
A1D95 C05  C12 C 0 1 N N N N N N -24.063 -5.394  72.983 2.771  2.161  -2.792 C05  A1D95 12 
A1D95 C08  C13 C 0 1 N N N N N N -23.444 -9.914  71.002 5.445  3.023  1.367  C08  A1D95 13 
A1D95 C09  C14 C 0 1 Y N N N N N -24.031 -7.555  75.411 1.131  1.115  -0.288 C09  A1D95 14 
A1D95 C12  C15 C 0 1 Y N N N N N -23.074 -6.714  77.511 -0.238 -0.862 -0.462 C12  A1D95 15 
A1D95 C14  C16 C 0 1 Y N N N N N -22.126 -4.994  79.105 -0.938 -2.902 -1.740 C14  A1D95 16 
A1D95 C18  C17 C 0 1 Y N N N N N -20.541 -6.347  77.919 0.104  -3.194 0.397  C18  A1D95 17 
A1D95 C23  C18 C 0 1 Y N N N N N -25.294 -7.627  77.479 -1.269 1.302  -0.238 C23  A1D95 18 
A1D95 C25  C19 C 0 1 N N N N N N -26.640 -7.710  79.488 -3.645 1.392  -0.198 C25  A1D95 19 
A1D95 C27  C20 C 0 1 N N N N N N -27.631 -9.918  80.082 -6.184 1.802  -0.249 C27  A1D95 20 
A1D95 C29  C21 C 0 1 N N N N N N -27.951 -8.441  81.461 -5.202 2.713  1.366  C29  A1D95 21 
A1D95 C30  C22 C 0 1 Y N N N N N -25.186 -7.897  76.111 -0.018 1.897  -0.197 C30  A1D95 22 
A1D95 F11  F1  F 0 1 N N N N N N -21.885 -6.593  75.379 2.134  -1.029 -0.515 F11  A1D95 23 
A1D95 N06  N1  N 0 1 Y N N N N N -23.734 -7.568  71.730 4.332  2.716  -0.909 N06  A1D95 24 
A1D95 N07  N2  N 0 1 Y N N N N N -23.640 -8.895  72.019 4.358  2.590  0.485  N07  A1D95 25 
A1D95 N16  N3  N 0 1 Y N N N N N -19.812 -4.629  79.407 -0.594 -5.067 -0.878 N16  A1D95 26 
A1D95 N19  N4  N 0 1 Y N N N N N -19.924 -7.279  77.140 0.711  -3.012 1.621  N19  A1D95 27 
A1D95 N21  N5  N 0 1 Y N N N N N -18.352 -6.130  78.105 0.501  -5.164 1.332  N21  A1D95 28 
A1D95 O24  O1  O 0 1 N N N N N N -26.497 -7.996  78.124 -2.388 2.070  -0.149 O24  A1D95 29 
A1D95 O28  O2  O 0 1 N N N N N N -27.304 -9.763  81.504 -6.553 2.636  0.868  O28  A1D95 30 
A1D95 H151 H1  H 0 0 N N N N N N -21.255 -3.481  80.333 -1.481 -4.716 -2.715 H151 A1D95 31 
A1D95 H201 H2  H 0 0 N N N N N N -17.854 -7.732  76.740 1.395  -4.435 3.105  H201 A1D95 32 
A1D95 H221 H3  H 0 0 N N N N N N -24.361 -6.757  79.222 -2.360 -0.532 -0.403 H221 A1D95 33 
A1D95 H261 H4  H 0 0 N N N N N N -28.789 -8.189  79.478 -4.614 3.305  -0.688 H261 A1D95 34 
A1D95 H013 H5  H 0 0 N N N N N N -22.594 -10.600 74.366 3.168  0.658  2.538  H013 A1D95 35 
A1D95 H012 H6  H 0 0 N N N N N N -24.239 -10.306 75.025 3.274  2.380  2.973  H012 A1D95 36 
A1D95 H011 H7  H 0 0 N N N N N N -24.036 -11.200 73.480 1.736  1.703  2.388  H011 A1D95 37 
A1D95 H053 H8  H 0 0 N N N N N N -24.039 -4.946  71.979 2.223  3.069  -3.044 H053 A1D95 38 
A1D95 H051 H9  H 0 0 N N N N N N -25.028 -5.170  73.461 3.648  2.076  -3.433 H051 A1D95 39 
A1D95 H052 H10 H 0 0 N N N N N N -23.247 -4.976  73.591 2.126  1.295  -2.941 H052 A1D95 40 
A1D95 H082 H11 H 0 0 N N N N N N -23.389 -9.439  70.012 5.272  4.053  1.677  H082 A1D95 41 
A1D95 H083 H12 H 0 0 N N N N N N -22.507 -10.455 71.201 5.477  2.379  2.246  H083 A1D95 42 
A1D95 H081 H13 H 0 0 N N N N N N -24.287 -10.620 71.023 6.393  2.958  0.834  H081 A1D95 43 
A1D95 H141 H14 H 0 0 N N N N N N -23.137 -4.732  79.381 -1.306 -2.273 -2.538 H141 A1D95 44 
A1D95 H252 H15 H 0 0 N N N N N N -25.743 -8.035  80.035 -3.709 0.684  0.628  H252 A1D95 45 
A1D95 H251 H16 H 0 0 N N N N N N -26.785 -6.629  79.631 -3.732 0.856  -1.144 H251 A1D95 46 
A1D95 H272 H17 H 0 0 N N N N N N -28.526 -10.528 79.888 -6.676 2.073  -1.183 H272 A1D95 47 
A1D95 H271 H18 H 0 0 N N N N N N -26.797 -10.283 79.464 -6.228 0.734  -0.035 H271 A1D95 48 
A1D95 H292 H19 H 0 0 N N N N N N -27.370 -7.637  81.936 -4.947 1.923  2.072  H292 A1D95 49 
A1D95 H291 H20 H 0 0 N N N N N N -28.980 -8.428  81.849 -4.916 3.706  1.712  H291 A1D95 50 
A1D95 H301 H21 H 0 0 N N N N N N -26.005 -8.374  75.593 0.066  2.969  -0.094 H301 A1D95 51 
A1D95 H191 H22 H 0 0 N N N N N N -20.389 -7.961  76.575 0.938  -2.163 2.030  H191 A1D95 52 
# 
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 
A1D95 C08 N07  SING N N 1  
A1D95 N06 N07  SING Y N 2  
A1D95 N06 C04  DOUB Y N 3  
A1D95 N07 C02  SING Y N 4  
A1D95 C04 C05  SING N N 5  
A1D95 C04 C03  SING Y N 6  
A1D95 C02 C03  DOUB Y N 7  
A1D95 C02 C01  SING N N 8  
A1D95 C03 C09  SING N N 9  
A1D95 F11 C10  SING N N 10 
A1D95 C09 C10  DOUB Y N 11 
A1D95 C09 C30  SING Y N 12 
A1D95 C10 C12  SING Y N 13 
A1D95 C30 C23  DOUB Y N 14 
A1D95 N19 C20  SING Y N 15 
A1D95 N19 C18  SING Y N 16 
A1D95 C20 N21  DOUB Y N 17 
A1D95 C23 O24  SING N N 18 
A1D95 C23 C22  SING Y N 19 
A1D95 C12 C22  DOUB Y N 20 
A1D95 C12 C13  SING N N 21 
A1D95 C18 C13  DOUB Y N 22 
A1D95 C18 C17  SING Y N 23 
A1D95 N21 C17  SING Y N 24 
A1D95 O24 C25  SING N N 25 
A1D95 C13 C14  SING Y N 26 
A1D95 C17 N16  DOUB Y N 27 
A1D95 C14 C15  DOUB Y N 28 
A1D95 N16 C15  SING Y N 29 
A1D95 C25 C26  SING N N 30 
A1D95 C26 C27  SING N N 31 
A1D95 C26 C29  SING N N 32 
A1D95 C27 O28  SING N N 33 
A1D95 C29 O28  SING N N 34 
A1D95 C15 H151 SING N N 35 
A1D95 C20 H201 SING N N 36 
A1D95 C22 H221 SING N N 37 
A1D95 C26 H261 SING N N 38 
A1D95 C01 H013 SING N N 39 
A1D95 C01 H012 SING N N 40 
A1D95 C01 H011 SING N N 41 
A1D95 C05 H053 SING N N 42 
A1D95 C05 H051 SING N N 43 
A1D95 C05 H052 SING N N 44 
A1D95 C08 H082 SING N N 45 
A1D95 C08 H083 SING N N 46 
A1D95 C08 H081 SING N N 47 
A1D95 C14 H141 SING N N 48 
A1D95 C25 H252 SING N N 49 
A1D95 C25 H251 SING N N 50 
A1D95 C27 H272 SING N N 51 
A1D95 C27 H271 SING N N 52 
A1D95 C29 H292 SING N N 53 
A1D95 C29 H291 SING N N 54 
A1D95 C30 H301 SING N N 55 
A1D95 N19 H191 SING N N 56 
# 
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 
A1D95 InChI            InChI                1.06  "InChI=1S/C22H22FN5O2/c1-12-19(13(2)28(3)27-12)18-7-15(30-10-14-8-29-9-14)6-17(20(18)23)16-4-5-24-22-21(16)25-11-26-22/h4-7,11,14H,8-10H2,1-3H3,(H,24,25,26)" 
A1D95 InChIKey         InChI                1.06  JUMXBRHFDXULAH-UHFFFAOYSA-N                                                                                                                                   
A1D95 SMILES_CANONICAL CACTVS               3.385 "Cn1nc(C)c(c1C)c2cc(OCC3COC3)cc(c2F)c4ccnc5nc[nH]c45"                                                                                                         
A1D95 SMILES           CACTVS               3.385 "Cn1nc(C)c(c1C)c2cc(OCC3COC3)cc(c2F)c4ccnc5nc[nH]c45"                                                                                                         
A1D95 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)C)C)c2cc(cc(c2F)c3ccnc4c3[nH]cn4)OCC5COC5"                                                                                                       
A1D95 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)C)C)c2cc(cc(c2F)c3ccnc4c3[nH]cn4)OCC5COC5"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1D95 
_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        "7-[2-fluoranyl-5-(oxetan-3-ylmethoxy)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D95 "Create component" 2024-07-30 PDBC 
A1D95 "Initial release"  2025-10-01 RCSB 
# 
