data_A1AD8
# 
_chem_comp.id                                    A1AD8 
_chem_comp.name                                  "(2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 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                     2024-02-05 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        364.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AD8 
_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        8VXF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AD8 C1  C1  C 0 1 N N N N N N -3.803  21.981 -36.274 4.293  -0.290 -1.537 C1  A1AD8 1  
A1AD8 C10 C2  C 0 1 N N N N N N -2.652  23.208 -33.924 2.928  0.822  0.616  C10 A1AD8 2  
A1AD8 C12 C3  C 0 1 Y N N N N N -4.296  25.093 -31.945 -0.224 1.208  0.645  C12 A1AD8 3  
A1AD8 C13 C4  C 0 1 Y N N N N N -3.814  26.034 -32.853 -0.592 1.588  1.934  C13 A1AD8 4  
A1AD8 C14 C5  C 0 1 Y N N N N N -3.475  27.298 -32.383 -1.271 2.779  2.123  C14 A1AD8 5  
A1AD8 C16 C6  C 0 1 Y N N N N N -4.041  26.771 -30.274 -1.258 3.261  -0.138 C16 A1AD8 6  
A1AD8 C19 C7  C 0 1 Y N N N N N -4.825  24.915 -29.381 -0.370 2.023  -1.818 C19 A1AD8 7  
A1AD8 C2  C8  C 0 1 N N N N N N -3.175  21.170 -35.170 4.451  -0.879 -0.133 C2  A1AD8 8  
A1AD8 C20 C9  C 0 1 Y N N N N N -4.411  25.479 -30.605 -0.567 2.069  -0.420 C20 A1AD8 9  
A1AD8 C21 C10 C 0 1 Y N N N N N -6.922  23.352 -31.201 -1.520 -1.627 0.054  C21 A1AD8 10 
A1AD8 C22 C11 C 0 1 Y N N N N N -7.424  24.644 -31.232 -1.959 -2.714 -0.699 C22 A1AD8 11 
A1AD8 C23 C12 C 0 1 Y N N N N N -8.517  24.939 -30.428 -3.315 -2.979 -0.771 C23 A1AD8 12 
A1AD8 C24 C13 C 0 1 Y N N N N N -9.063  23.929 -29.645 -4.190 -2.146 -0.086 C24 A1AD8 13 
A1AD8 C26 C14 C 0 1 Y N N N N N -8.500  22.664 -29.681 -3.684 -1.083 0.644  C26 A1AD8 14 
A1AD8 C3  C15 C 0 1 N N N N N N -2.503  19.940 -35.725 5.887  -1.372 0.053  C3  A1AD8 15 
A1AD8 C4  C16 C 0 1 N N N N N N -4.250  20.734 -34.164 3.482  -2.056 0.038  C4  A1AD8 16 
A1AD8 C7  C17 C 0 1 Y N N N N N -5.806  22.999 -32.037 -0.070 -1.327 0.136  C7  A1AD8 17 
A1AD8 C8  C18 C 0 1 Y N N N N N -4.675  23.779 -32.355 0.508  -0.055 0.401  C8  A1AD8 18 
A1AD8 C9  C19 C 0 1 Y N N N N N -3.937  23.001 -33.215 1.855  -0.214 0.389  C9  A1AD8 19 
A1AD8 F25 F1  F 0 1 N N N N N N -10.123 24.180 -28.861 -5.522 -2.370 -0.131 F25 A1AD8 20 
A1AD8 N15 N1  N 0 1 Y N N N N N -3.571  27.721 -31.100 -1.580 3.566  1.114  N15 A1AD8 21 
A1AD8 N17 N2  N 0 1 Y N N N N N -4.249  26.890 -28.931 -1.456 3.888  -1.339 N17 A1AD8 22 
A1AD8 N18 N3  N 0 1 Y N N N N N -4.728  25.771 -28.358 -0.894 3.092  -2.345 N18 A1AD8 23 
A1AD8 N27 N4  N 0 1 Y N N N N N -7.431  22.351 -30.447 -2.388 -0.854 0.695  N27 A1AD8 24 
A1AD8 N5  N5  N 0 1 Y N N N N N -4.652  21.846 -33.340 2.120  -1.517 0.129  N5  A1AD8 25 
A1AD8 N6  N6  N 0 1 Y N N N N N -5.797  21.811 -32.645 0.911  -2.191 -0.025 N6  A1AD8 26 
A1AD8 O11 O1  O 0 1 N N N N N N -2.184  21.986 -34.515 4.164  0.129  0.840  O11 A1AD8 27 
A1AD8 H1  H1  H 0 1 N N N N N N -4.286  22.872 -35.846 4.984  0.543  -1.661 H1  A1AD8 28 
A1AD8 H2  H2  H 0 1 N N N N N N -3.026  22.293 -36.987 4.511  -1.057 -2.279 H2  A1AD8 29 
A1AD8 H3  H3  H 0 1 N N N N N N -4.555  21.370 -36.795 3.270  0.064  -1.669 H3  A1AD8 30 
A1AD8 H4  H4  H 0 1 N N N N N N -1.901  23.571 -33.207 3.016  1.460  -0.263 H4  A1AD8 31 
A1AD8 H5  H5  H 0 1 N N N N N N -2.796  23.958 -34.716 2.679  1.426  1.488  H5  A1AD8 32 
A1AD8 H6  H6  H 0 1 N N N N N N -3.706  25.787 -33.899 -0.350 0.959  2.778  H6  A1AD8 33 
A1AD8 H7  H7  H 0 1 N N N N N N -3.101  28.007 -33.107 -1.555 3.071  3.124  H7  A1AD8 34 
A1AD8 H8  H8  H 0 1 N N N N N N -5.182  23.901 -29.280 0.131  1.234  -2.359 H8  A1AD8 35 
A1AD8 H9  H9  H 0 1 N N N N N N -6.978  25.399 -31.863 -1.250 -3.340 -1.220 H9  A1AD8 36 
A1AD8 H10 H10 H 0 1 N N N N N N -8.935  25.935 -30.411 -3.684 -3.814 -1.348 H10 A1AD8 37 
A1AD8 H11 H11 H 0 1 N N N N N N -8.936  21.890 -29.067 -4.361 -0.433 1.179  H11 A1AD8 38 
A1AD8 H12 H12 H 0 1 N N N N N N -2.053  19.365 -34.903 6.577  -0.537 -0.071 H12 A1AD8 39 
A1AD8 H13 H13 H 0 1 N N N N N N -3.248  19.318 -36.243 6.001  -1.792 1.052  H13 A1AD8 40 
A1AD8 H14 H14 H 0 1 N N N N N N -1.718  20.240 -36.435 6.107  -2.139 -0.690 H14 A1AD8 41 
A1AD8 H15 H15 H 0 1 N N N N N N -5.125  20.354 -34.712 3.558  -2.722 -0.822 H15 A1AD8 42 
A1AD8 H16 H16 H 0 1 N N N N N N -3.844  19.937 -33.523 3.723  -2.601 0.950  H16 A1AD8 43 
A1AD8 H17 H17 H 0 1 N N N N N N -4.063  27.730 -28.421 -1.907 4.737  -1.471 H17 A1AD8 44 
# 
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 
A1AD8 C1  C2  SING N N 1  
A1AD8 C3  C2  SING N N 2  
A1AD8 C2  O11 SING N N 3  
A1AD8 C2  C4  SING N N 4  
A1AD8 O11 C10 SING N N 5  
A1AD8 C4  N5  SING N N 6  
A1AD8 C10 C9  SING N N 7  
A1AD8 N5  C9  SING Y N 8  
A1AD8 N5  N6  SING Y N 9  
A1AD8 C9  C8  DOUB Y N 10 
A1AD8 C13 C14 DOUB Y N 11 
A1AD8 C13 C12 SING Y N 12 
A1AD8 N6  C7  DOUB Y N 13 
A1AD8 C14 N15 SING Y N 14 
A1AD8 C8  C7  SING Y N 15 
A1AD8 C8  C12 SING N N 16 
A1AD8 C7  C21 SING N N 17 
A1AD8 C12 C20 DOUB Y N 18 
A1AD8 C22 C21 DOUB Y N 19 
A1AD8 C22 C23 SING Y N 20 
A1AD8 C21 N27 SING Y N 21 
A1AD8 N15 C16 DOUB Y N 22 
A1AD8 C20 C16 SING Y N 23 
A1AD8 C20 C19 SING Y N 24 
A1AD8 N27 C26 DOUB Y N 25 
A1AD8 C23 C24 DOUB Y N 26 
A1AD8 C16 N17 SING Y N 27 
A1AD8 C26 C24 SING Y N 28 
A1AD8 C24 F25 SING N N 29 
A1AD8 C19 N18 DOUB Y N 30 
A1AD8 N17 N18 SING Y N 31 
A1AD8 C1  H1  SING N N 32 
A1AD8 C1  H2  SING N N 33 
A1AD8 C1  H3  SING N N 34 
A1AD8 C10 H4  SING N N 35 
A1AD8 C10 H5  SING N N 36 
A1AD8 C13 H6  SING N N 37 
A1AD8 C14 H7  SING N N 38 
A1AD8 C19 H8  SING N N 39 
A1AD8 C22 H9  SING N N 40 
A1AD8 C23 H10 SING N N 41 
A1AD8 C26 H11 SING N N 42 
A1AD8 C3  H12 SING N N 43 
A1AD8 C3  H13 SING N N 44 
A1AD8 C3  H14 SING N N 45 
A1AD8 C4  H15 SING N N 46 
A1AD8 C4  H16 SING N N 47 
A1AD8 N17 H17 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 
A1AD8 SMILES           ACDLabs              12.01 "Fc1ccc(nc1)c1nn2CC(C)(C)OCc2c1c1ccnc2[NH]ncc21"                                                                                              
A1AD8 InChI            InChI                1.06  "InChI=1S/C19H17FN6O/c1-19(2)10-26-15(9-27-19)16(12-5-6-21-18-13(12)8-23-24-18)17(25-26)14-4-3-11(20)7-22-14/h3-8H,9-10H2,1-2H3,(H,21,23,24)" 
A1AD8 InChIKey         InChI                1.06  WZMIWVZGYMKUDV-UHFFFAOYSA-N                                                                                                                   
A1AD8 SMILES_CANONICAL CACTVS               3.385 "CC1(C)Cn2nc(c3ccc(F)cn3)c(c2CO1)c4ccnc5[nH]ncc45"                                                                                            
A1AD8 SMILES           CACTVS               3.385 "CC1(C)Cn2nc(c3ccc(F)cn3)c(c2CO1)c4ccnc5[nH]ncc45"                                                                                            
A1AD8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(Cn2c(c(c(n2)c3ccc(cn3)F)c4ccnc5c4cn[nH]5)CO1)C"                                                                                          
A1AD8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(Cn2c(c(c(n2)c3ccc(cn3)F)c4ccnc5c4cn[nH]5)CO1)C"                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AD8 "SYSTEMATIC NAME" ACDLabs              12.01 "(2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine" 
A1AD8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(5-fluoranylpyridin-2-yl)-6,6-dimethyl-3-(1~{H}-pyrazolo[3,4-b]pyridin-4-yl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AD8 "Create component" 2024-02-05 RCSB 
A1AD8 "Initial release"  2024-05-08 RCSB 
# 
