data_O94
# 
_chem_comp.id                                    O94 
_chem_comp.name                                  "2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-22 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        354.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O94 
_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        8Q8G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
O94 C13 C1  C 0 1 N N N N N N 14.310 12.791 45.543 -0.197 -2.920 1.608  C13 O94 1  
O94 C17 C2  C 0 1 N N N N N N 11.169 13.713 47.059 1.995  -0.813 -0.186 C17 O94 2  
O94 C20 C3  C 0 1 Y N N N N N 11.455 15.586 45.261 4.359  -0.262 0.219  C20 O94 3  
O94 C21 C4  C 0 1 Y N N N N N 11.351 15.755 43.877 5.156  -0.321 -0.909 C21 O94 4  
O94 C22 C5  C 0 1 Y N N N N N 12.125 16.694 43.201 6.145  0.625  -1.107 C22 O94 5  
O94 C24 C6  C 0 1 Y N N N N N 13.116 17.348 45.300 5.537  1.688  0.955  C24 O94 6  
O94 O01 O1  O 0 1 N N N N N N 17.688 6.762  50.378 -6.740 2.941  0.319  O01 O94 7  
O94 C02 C7  C 0 1 Y N N N N N 17.050 7.953  49.976 -5.720 2.051  0.243  C02 O94 8  
O94 C03 C8  C 0 1 Y N N N N N 16.315 7.972  48.778 -4.637 2.178  1.114  C03 O94 9  
O94 C04 C9  C 0 1 Y N N N N N 15.655 9.146  48.350 -3.605 1.284  1.044  C04 O94 10 
O94 C05 C10 C 0 1 Y N N N N N 15.755 10.342 49.135 -3.676 0.262  0.087  C05 O94 11 
O94 C06 C11 C 0 1 Y N N N N N 15.259 11.716 49.047 -2.802 -0.845 -0.284 C06 O94 12 
O94 N07 N1  N 0 1 Y N N N N N 15.690 12.345 50.124 -3.376 -1.492 -1.259 N07 O94 13 
O94 N08 N2  N 0 1 Y N N N N N 16.435 11.477 50.884 -4.597 -0.891 -1.580 N08 O94 14 
O94 C09 C12 C 0 1 Y N N N N N 16.488 10.243 50.306 -4.797 0.188  -0.762 C09 O94 15 
O94 N10 N3  N 0 1 Y N N N N N 17.116 9.075  50.700 -5.775 1.080  -0.648 N10 O94 16 
O94 C11 C13 C 0 1 N N S N N N 14.346 12.422 48.023 -1.475 -1.181 0.347  C11 O94 17 
O94 C12 C14 C 0 1 N N N N N N 15.003 12.188 46.707 -1.533 -2.591 0.939  C12 O94 18 
O94 C14 C15 C 0 1 N N N N N N 12.835 12.454 45.519 0.918  -2.882 0.559  C14 O94 19 
O94 N15 N4  N 0 1 N N N N N N 12.210 12.760 46.839 0.887  -1.578 -0.117 N15 O94 20 
O94 C16 C16 C 0 1 N N N N N N 12.879 11.982 47.926 -0.375 -1.123 -0.717 C16 O94 21 
O94 O18 O2  O 0 1 N N N N N N 10.781 13.867 48.147 1.956  0.261  -0.747 O18 O94 22 
O94 C19 C17 C 0 1 N N N N N N 10.552 14.509 45.924 3.282  -1.294 0.434  C19 O94 23 
O94 C23 C18 C 0 1 Y N N N N N 13.017 17.492 43.911 6.336  1.631  -0.175 C23 O94 24 
O94 C25 C19 C 0 1 Y N N N N N 12.342 16.403 45.977 4.553  0.739  1.153  C25 O94 25 
O94 F26 F1  F 0 1 N N N N N N 13.764 18.419 43.222 7.302  2.555  -0.367 F26 O94 26 
O94 H1  H1  H 0 1 N N N N N N 14.775 12.414 44.620 0.011  -2.186 2.387  H1  O94 27 
O94 H2  H2  H 0 1 N N N N N N 14.423 13.884 45.591 -0.247 -3.915 2.051  H2  O94 28 
O94 H3  H3  H 0 1 N N N N N N 10.655 15.144 43.321 5.007  -1.105 -1.635 H3  O94 29 
O94 H4  H4  H 0 1 N N N N N N 12.034 16.803 42.130 6.768  0.579  -1.987 H4  O94 30 
O94 H5  H5  H 0 1 N N N N N N 13.799 17.975 45.854 5.688  2.470  1.684  H5  O94 31 
O94 H6  H6  H 0 1 N N N N N N 16.254 7.077  48.176 -4.615 2.978  1.839  H6  O94 32 
O94 H7  H7  H 0 1 N N N N N N 15.078 9.143  47.437 -2.757 1.363  1.708  H7  O94 33 
O94 H10 H10 H 0 1 N N N N N N 14.365 13.501 48.238 -1.256 -0.463 1.137  H10 O94 34 
O94 H11 H11 H 0 1 N N N N N N 15.062 11.102 46.544 -1.729 -3.311 0.144  H11 O94 35 
O94 H12 H12 H 0 1 N N N N N N 16.019 12.607 46.754 -2.332 -2.641 1.679  H12 O94 36 
O94 H13 H13 H 0 1 N N N N N N 12.340 13.049 44.737 1.884  -3.018 1.046  H13 O94 37 
O94 H14 H14 H 0 1 N N N N N N 12.711 11.383 45.299 0.760  -3.676 -0.171 H14 O94 38 
O94 H15 H15 H 0 1 N N N N N N 12.372 12.174 48.883 -0.638 -1.774 -1.551 H15 O94 39 
O94 H16 H16 H 0 1 N N N N N N 12.830 10.908 47.695 -0.262 -0.098 -1.071 H16 O94 40 
O94 H17 H17 H 0 1 N N N N N N 9.660  15.018 46.319 3.135  -1.449 1.503  H17 O94 41 
O94 H18 H18 H 0 1 N N N N N N 10.252 13.797 45.141 3.581  -2.234 -0.032 H18 O94 42 
O94 H19 H19 H 0 1 N N N N N N 12.426 16.302 47.049 3.931  0.781  2.035  H19 O94 43 
O94 H20 H20 H 0 1 N N N N N N 18.139 6.906  51.202 -7.444 2.682  0.929  H20 O94 44 
O94 H8  H8  H 0 1 N N N N N N 16.880 11.718 51.747 -5.205 -1.190 -2.273 H8  O94 45 
# 
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 
O94 C22 C21 DOUB Y N 1  
O94 C22 C23 SING Y N 2  
O94 F26 C23 SING N N 3  
O94 C21 C20 SING Y N 4  
O94 C23 C24 DOUB Y N 5  
O94 C20 C19 SING N N 6  
O94 C20 C25 DOUB Y N 7  
O94 C24 C25 SING Y N 8  
O94 C14 C13 SING N N 9  
O94 C14 N15 SING N N 10 
O94 C13 C12 SING N N 11 
O94 C19 C17 SING N N 12 
O94 C12 C11 SING N N 13 
O94 N15 C17 SING N N 14 
O94 N15 C16 SING N N 15 
O94 C17 O18 DOUB N N 16 
O94 C16 C11 SING N N 17 
O94 C11 C06 SING N N 18 
O94 C04 C03 DOUB Y N 19 
O94 C04 C05 SING Y N 20 
O94 C03 C02 SING Y N 21 
O94 C06 C05 SING Y N 22 
O94 C06 N07 DOUB Y N 23 
O94 C05 C09 DOUB Y N 24 
O94 C02 O01 SING N N 25 
O94 C02 N10 DOUB Y N 26 
O94 N07 N08 SING Y N 27 
O94 C09 N10 SING Y N 28 
O94 C09 N08 SING Y N 29 
O94 C13 H1  SING N N 30 
O94 C13 H2  SING N N 31 
O94 C21 H3  SING N N 32 
O94 C22 H4  SING N N 33 
O94 C24 H5  SING N N 34 
O94 C03 H6  SING N N 35 
O94 C04 H7  SING N N 36 
O94 C11 H10 SING N N 37 
O94 C12 H11 SING N N 38 
O94 C12 H12 SING N N 39 
O94 C14 H13 SING N N 40 
O94 C14 H14 SING N N 41 
O94 C16 H15 SING N N 42 
O94 C16 H16 SING N N 43 
O94 C19 H17 SING N N 44 
O94 C19 H18 SING N N 45 
O94 C25 H19 SING N N 46 
O94 O01 H20 SING N N 47 
O94 N08 H8  SING N N 48 
# 
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 
O94 InChI            InChI                1.06  "InChI=1S/C19H19FN4O2/c20-14-5-3-12(4-6-14)10-17(26)24-9-1-2-13(11-24)18-15-7-8-16(25)21-19(15)23-22-18/h3-8,13H,1-2,9-11H2,(H2,21,22,23,25)/t13-/m0/s1" 
O94 InChIKey         InChI                1.06  JKWFFWGCDOMXTH-ZDUSSCGKSA-N                                                                                                                              
O94 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc2c([nH]nc2[C@H]3CCCN(C3)C(=O)Cc4ccc(F)cc4)n1"                                                                                                     
O94 SMILES           CACTVS               3.385 "Oc1ccc2c([nH]nc2[CH]3CCCN(C3)C(=O)Cc4ccc(F)cc4)n1"                                                                                                      
O94 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)N2CCC[C@@H](C2)c3c4ccc(nc4[nH]n3)O)F"                                                                                                    
O94 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)N2CCCC(C2)c3c4ccc(nc4[nH]n3)O)F"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           O94 
_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        "2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O94 "Create component" 2023-08-22 PDBE 
O94 "Initial release"  2024-08-28 RCSB 
# 
