data_A1BIX
# 
_chem_comp.id                                    A1BIX 
_chem_comp.name                                  "(4S)-4-(3-ethoxyphenyl)-3-methyl-1-[(4R)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-02 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        389.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIX 
_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        9EJQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BIX C4  C1  C 0 1 Y N N N N N 45.283 -38.939 -44.763 4.675  -0.166 -0.537 C4  A1BIX 1  
A1BIX C5  C2  C 0 1 Y N N N N N 45.165 -38.541 -46.090 4.193  -0.978 -1.553 C5  A1BIX 2  
A1BIX C6  C3  C 0 1 Y N N N N N 46.291 -38.564 -46.904 2.889  -1.432 -1.513 C6  A1BIX 3  
A1BIX C7  C4  C 0 1 Y N N N N N 47.515 -38.977 -46.401 2.064  -1.077 -0.461 C7  A1BIX 4  
A1BIX C8  C5  C 0 1 Y N N N N N 47.637 -39.374 -45.074 2.542  -0.268 0.553  C8  A1BIX 5  
A1BIX C10 C6  C 0 1 N N N N N N 49.285 -41.281 -44.958 1.167  -1.144 2.427  C10 A1BIX 6  
A1BIX C15 C7  C 0 1 Y N N N N N 49.045 -39.796 -43.007 0.429  0.842  1.169  C15 A1BIX 7  
A1BIX C17 C8  C 0 1 N N N N N N 49.742 -37.387 -42.259 1.260  3.282  1.163  C17 A1BIX 8  
A1BIX C20 C9  C 0 1 Y N N N N N 48.466 -41.351 -39.854 -2.898 0.868  -0.080 C20 A1BIX 9  
A1BIX C21 C10 C 0 1 Y N N N N N 48.630 -40.778 -38.563 -3.693 1.943  -0.522 C21 A1BIX 10 
A1BIX C22 C11 C 0 1 Y N N N N N 48.320 -41.521 -37.476 -4.957 1.717  -0.970 C22 A1BIX 11 
A1BIX C26 C12 C 0 1 Y N N N N N 47.215 -44.544 -38.875 -5.384 -1.753 -0.677 C26 A1BIX 12 
A1BIX C1  C13 C 0 1 N N N N N N 41.993 -39.290 -43.291 8.153  0.484  -1.563 C1  A1BIX 13 
A1BIX C2  C14 C 0 1 N N N N N N 42.915 -38.755 -44.308 6.752  -0.118 -1.691 C2  A1BIX 14 
A1BIX O3  O1  O 0 1 N N N N N N 44.257 -38.998 -43.848 5.956  0.287  -0.576 O3  A1BIX 15 
A1BIX C9  C15 C 0 1 N N S N N N 48.975 -39.841 -44.517 1.640  0.117  1.697  C9  A1BIX 16 
A1BIX C11 C16 C 0 1 N N N N N N 48.519 -42.327 -44.197 0.099  -1.858 1.646  C11 A1BIX 17 
A1BIX O12 O2  O 0 1 N N N N N N 47.964 -43.276 -44.741 0.101  -3.070 1.622  O12 A1BIX 18 
A1BIX N13 N1  N 0 1 N N N N N N 48.427 -42.149 -42.837 -0.862 -1.191 0.972  N13 A1BIX 19 
A1BIX C14 C17 C 0 1 Y N N N N N 48.715 -40.918 -42.302 -0.726 0.189  0.829  C14 A1BIX 20 
A1BIX C16 C18 C 0 1 Y N N N N N 49.305 -38.799 -42.038 0.243  2.195  0.925  C16 A1BIX 21 
A1BIX N18 N2  N 0 1 Y N N N N N 49.144 -39.261 -40.803 -0.969 2.366  0.451  N18 A1BIX 22 
A1BIX N19 N3  N 0 1 Y N N N N N 48.776 -40.573 -40.979 -1.599 1.113  0.378  N19 A1BIX 23 
A1BIX C23 C19 C 0 1 Y N N N N N 47.839 -42.837 -37.668 -5.453 0.400  -0.984 C23 A1BIX 24 
A1BIX N24 N4  N 0 1 Y N N N N N 47.419 -43.778 -36.841 -6.604 -0.141 -1.349 N24 A1BIX 25 
A1BIX N25 N5  N 0 1 Y N N N N N 47.025 -44.860 -37.620 -6.553 -1.414 -1.163 N25 A1BIX 26 
A1BIX N27 N6  N 0 1 Y N N N N N 47.718 -43.301 -38.966 -4.652 -0.626 -0.547 N27 A1BIX 27 
A1BIX N28 N7  N 0 1 Y N N N N N 48.030 -42.577 -40.091 -3.360 -0.359 -0.089 N28 A1BIX 28 
A1BIX C29 C20 C 0 1 Y N N N N N 46.509 -39.353 -44.256 3.845  0.189  0.517  C29 A1BIX 29 
A1BIX H1  H1  H 0 1 N N N N N N 44.212 -38.219 -46.482 4.837  -1.255 -2.374 H1  A1BIX 30 
A1BIX H2  H2  H 0 1 N N N N N N 46.212 -38.258 -47.937 2.513  -2.064 -2.304 H2  A1BIX 31 
A1BIX H3  H3  H 0 1 N N N N N N 48.381 -38.991 -47.046 1.045  -1.433 -0.432 H3  A1BIX 32 
A1BIX H4  H4  H 0 1 N N N N N N 49.037 -41.378 -46.025 2.014  -1.815 2.568  H4  A1BIX 33 
A1BIX H5  H5  H 0 1 N N N N N N 50.360 -41.464 -44.813 0.769  -0.864 3.402  H5  A1BIX 34 
A1BIX H6  H6  H 0 1 N N N N N N 49.880 -36.889 -41.288 1.861  3.421  0.264  H6  A1BIX 35 
A1BIX H7  H7  H 0 1 N N N N N N 50.692 -37.380 -42.813 0.746  4.213  1.403  H7  A1BIX 36 
A1BIX H8  H8  H 0 1 N N N N N N 48.975 -36.853 -42.839 1.907  2.999  1.993  H8  A1BIX 37 
A1BIX H9  H9  H 0 1 N N N N N N 48.995 -39.768 -38.452 -3.298 2.948  -0.504 H9  A1BIX 38 
A1BIX H10 H10 H 0 1 N N N N N N 48.437 -41.117 -36.481 -5.571 2.537  -1.309 H10 A1BIX 39 
A1BIX H11 H11 H 0 1 N N N N N N 46.999 -45.188 -39.715 -5.065 -2.754 -0.424 H11 A1BIX 40 
A1BIX H12 H12 H 0 1 N N N N N N 40.954 -39.121 -43.612 8.080  1.572  -1.545 H12 A1BIX 41 
A1BIX H13 H13 H 0 1 N N N N N N 42.168 -40.369 -43.169 8.616  0.135  -0.640 H13 A1BIX 42 
A1BIX H14 H14 H 0 1 N N N N N N 42.169 -38.780 -42.332 8.761  0.175  -2.414 H14 A1BIX 43 
A1BIX H15 H15 H 0 1 N N N N N N 42.751 -37.674 -44.432 6.290  0.231  -2.615 H15 A1BIX 44 
A1BIX H16 H16 H 0 1 N N N N N N 42.750 -39.264 -45.269 6.825  -1.206 -1.710 H16 A1BIX 45 
A1BIX H17 H17 H 0 1 N N N N N N 49.762 -39.186 -44.919 2.181  0.761  2.391  H17 A1BIX 46 
A1BIX H18 H18 H 0 1 N N N N N N 48.154 -42.907 -42.245 -1.625 -1.659 0.598  H18 A1BIX 47 
A1BIX H19 H19 H 0 1 N N N N N N 46.588 -39.660 -43.223 4.217  0.825  1.308  H19 A1BIX 48 
# 
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 
A1BIX C6  C7  DOUB Y N 1  
A1BIX C6  C5  SING Y N 2  
A1BIX C7  C8  SING Y N 3  
A1BIX C5  C4  DOUB Y N 4  
A1BIX C8  C9  SING N N 5  
A1BIX C8  C29 DOUB Y N 6  
A1BIX C10 C9  SING N N 7  
A1BIX C10 C11 SING N N 8  
A1BIX C4  C29 SING Y N 9  
A1BIX C4  O3  SING N N 10 
A1BIX O12 C11 DOUB N N 11 
A1BIX C9  C15 SING N N 12 
A1BIX C2  O3  SING N N 13 
A1BIX C2  C1  SING N N 14 
A1BIX C11 N13 SING N N 15 
A1BIX C15 C14 DOUB Y N 16 
A1BIX C15 C16 SING Y N 17 
A1BIX N13 C14 SING N N 18 
A1BIX C14 N19 SING Y N 19 
A1BIX C17 C16 SING N N 20 
A1BIX C16 N18 DOUB Y N 21 
A1BIX N19 N18 SING Y N 22 
A1BIX N19 C20 SING N N 23 
A1BIX N28 C20 DOUB Y N 24 
A1BIX N28 N27 SING Y N 25 
A1BIX C20 C21 SING Y N 26 
A1BIX N27 C26 SING Y N 27 
A1BIX N27 C23 SING Y N 28 
A1BIX C26 N25 DOUB Y N 29 
A1BIX C21 C22 DOUB Y N 30 
A1BIX C23 C22 SING Y N 31 
A1BIX C23 N24 DOUB Y N 32 
A1BIX N25 N24 SING Y N 33 
A1BIX C5  H1  SING N N 34 
A1BIX C6  H2  SING N N 35 
A1BIX C7  H3  SING N N 36 
A1BIX C10 H4  SING N N 37 
A1BIX C10 H5  SING N N 38 
A1BIX C17 H6  SING N N 39 
A1BIX C17 H7  SING N N 40 
A1BIX C17 H8  SING N N 41 
A1BIX C21 H9  SING N N 42 
A1BIX C22 H10 SING N N 43 
A1BIX C26 H11 SING N N 44 
A1BIX C1  H12 SING N N 45 
A1BIX C1  H13 SING N N 46 
A1BIX C1  H14 SING N N 47 
A1BIX C2  H15 SING N N 48 
A1BIX C2  H16 SING N N 49 
A1BIX C9  H17 SING N N 50 
A1BIX N13 H18 SING N N 51 
A1BIX C29 H19 SING N N 52 
# 
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 
A1BIX SMILES           ACDLabs              14.52   "CCOc1cccc(c1)C1CC(=O)Nc2c1c(C)nn2c1ccc2nncn2n1"                                                                                                                  
A1BIX InChI            InChI                1.06    "InChI=1S/C20H19N7O2/c1-3-29-14-6-4-5-13(9-14)15-10-18(28)22-20-19(15)12(2)24-27(20)17-8-7-16-23-21-11-26(16)25-17/h4-9,11,15H,3,10H2,1-2H3,(H,22,28)/t15-/m0/s1" 
A1BIX InChIKey         InChI                1.06    CAXXQNPHWIAQRY-HNNXBMFYSA-N                                                                                                                                       
A1BIX SMILES_CANONICAL CACTVS               3.385   "CCOc1cccc(c1)[C@@H]2CC(=O)Nc3n(nc(C)c23)c4ccc5nncn5n4"                                                                                                           
A1BIX SMILES           CACTVS               3.385   "CCOc1cccc(c1)[CH]2CC(=O)Nc3n(nc(C)c23)c4ccc5nncn5n4"                                                                                                             
A1BIX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCOc1cccc(c1)[C@@H]2CC(=O)Nc3c2c(nn3c4ccc5nncn5n4)C"                                                                                                             
A1BIX SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCOc1cccc(c1)C2CC(=O)Nc3c2c(nn3c4ccc5nncn5n4)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 
A1BIX "SYSTEMATIC NAME" ACDLabs              14.52   "(4S)-4-(3-ethoxyphenyl)-3-methyl-1-[(4R)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one" 
A1BIX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4~{S})-4-(3-ethoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-6-one"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIX "Create component" 2024-12-02 RCSB 
A1BIX "Initial release"  2025-02-26 RCSB 
# 
