data_A1A5Q
# 
_chem_comp.id                                    A1A5Q 
_chem_comp.name                                  "4,6-dicyclopropyl-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 F4 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        406.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5Q 
_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        9DKQ 
_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 
A1A5Q C10  C1  C 0 1 N N N N N N 3.913  -28.782 24.809 1.319  -1.266 1.908  C10  A1A5Q 1  
A1A5Q C11  C2  C 0 1 N N N N N N 5.149  -28.269 24.062 0.599  -2.517 1.402  C11  A1A5Q 2  
A1A5Q C12  C3  C 0 1 N N N N N N 5.264  -28.641 25.536 1.824  -2.653 2.309  C12  A1A5Q 3  
A1A5Q C13  C4  C 0 1 Y N N N N N 2.507  -29.061 27.064 1.772  0.886  0.575  C13  A1A5Q 4  
A1A5Q C16  C5  C 0 1 Y N N N N N 5.454  -31.154 28.011 -1.526 0.993  1.159  C16  A1A5Q 5  
A1A5Q C17  C6  C 0 1 Y N N N N N 6.394  -32.174 27.830 -2.467 1.851  0.622  C17  A1A5Q 6  
A1A5Q C18  C7  C 0 1 Y N N N N N 7.577  -32.181 28.570 -3.558 1.344  -0.060 C18  A1A5Q 7  
A1A5Q C19  C8  C 0 1 Y N N N N N 7.827  -31.167 29.493 -3.708 -0.022 -0.205 C19  A1A5Q 8  
A1A5Q C20  C9  C 0 1 Y N N N N N 6.891  -30.146 29.673 -2.765 -0.883 0.333  C20  A1A5Q 9  
A1A5Q C22  C10 C 0 1 Y N N N N N 5.705  -30.136 28.933 -1.674 -0.373 1.015  C22  A1A5Q 10 
A1A5Q C23  C11 C 0 1 N N N N N N 9.135  -31.178 30.307 -4.897 -0.575 -0.947 C23  A1A5Q 11 
A1A5Q C27  C12 C 0 1 N N N N N N 0.376  -25.371 25.860 5.139  -1.087 -1.127 C27  A1A5Q 12 
A1A5Q C28  C13 C 0 1 N N N N N N -1.110 -25.101 26.100 4.858  -2.373 -1.907 C28  A1A5Q 13 
A1A5Q C29  C14 C 0 1 N N N N N N -0.540 -25.004 24.686 5.494  -2.445 -0.517 C29  A1A5Q 14 
A1A5Q C01  C15 C 0 1 N N N N N N 2.574  -31.529 29.757 0.211  4.121  0.319  C01  A1A5Q 15 
A1A5Q C04  C16 C 0 1 Y N N N N N 1.528  -28.581 27.883 2.611  1.613  -0.396 C04  A1A5Q 16 
A1A5Q C05  C17 C 0 1 N N N N N N 0.760  -27.299 27.504 3.761  0.897  -0.959 C05  A1A5Q 17 
A1A5Q C09  C18 C 0 1 N N N N N N 2.817  -28.308 25.758 2.141  -0.486 0.915  C09  A1A5Q 18 
A1A5Q C14  C19 C 0 1 Y N N N N N 3.028  -30.245 27.693 0.793  1.783  0.924  C14  A1A5Q 19 
A1A5Q C15  C20 C 0 1 N N N N N N 4.152  -31.173 27.159 -0.334 1.549  1.896  C15  A1A5Q 20 
A1A5Q F21  F1  F 0 1 N N N N N N 7.133  -29.149 30.577 -2.911 -2.218 0.191  F21  A1A5Q 21 
A1A5Q F24  F2  F 0 1 N N N N N N 9.965  -32.156 29.830 -5.639 -1.398 -0.093 F24  A1A5Q 22 
A1A5Q F25  F3  F 0 1 N N N N N N 8.855  -31.426 31.623 -5.701 0.480  -1.393 F25  A1A5Q 23 
A1A5Q F26  F4  F 0 1 N N N N N N 9.754  -29.964 30.187 -4.455 -1.321 -2.046 F26  A1A5Q 24 
A1A5Q N02  N1  N 0 1 Y N N N N N 2.356  -30.426 28.816 1.034  2.912  0.231  N02  A1A5Q 25 
A1A5Q N03  N2  N 0 1 Y N N N N N 1.439  -29.422 28.957 2.074  2.802  -0.518 N03  A1A5Q 26 
A1A5Q N07  N3  N 0 1 N N N N N N 1.082  -26.591 26.259 3.990  -0.373 -0.564 N07  A1A5Q 27 
A1A5Q N08  N4  N 0 1 N N N N N N 2.106  -27.090 25.398 3.181  -1.031 0.359  N08  A1A5Q 28 
A1A5Q O06  O1  O 0 1 N N N N N N -0.092 -26.886 28.220 4.495  1.438  -1.767 O06  A1A5Q 29 
A1A5Q H101 H1  H 0 0 N N N N N N 3.746  -29.839 24.555 0.818  -0.672 2.673  H101 A1A5Q 30 
A1A5Q H111 H2  H 0 0 N N N N N N 5.629  -28.899 23.298 -0.375 -2.748 1.834  H111 A1A5Q 31 
A1A5Q H112 H3  H 0 0 N N N N N N 5.207  -27.214 23.756 0.721  -2.777 0.350  H112 A1A5Q 32 
A1A5Q H122 H4  H 0 0 N N N N N N 5.824  -29.539 25.834 2.751  -3.002 1.854  H122 A1A5Q 33 
A1A5Q H121 H5  H 0 0 N N N N N N 5.402  -27.855 26.293 1.656  -2.973 3.338  H121 A1A5Q 34 
A1A5Q H171 H6  H 0 0 N N N N N N 6.203  -32.960 27.114 -2.351 2.919  0.735  H171 A1A5Q 35 
A1A5Q H181 H7  H 0 0 N N N N N N 8.299  -32.972 28.428 -4.293 2.015  -0.479 H181 A1A5Q 36 
A1A5Q H221 H8  H 0 0 N N N N N N 4.985  -29.343 29.074 -0.938 -1.043 1.434  H221 A1A5Q 37 
A1A5Q H271 H9  H 0 0 N N N N N N 0.957  -24.485 26.155 5.961  -0.459 -1.470 H271 A1A5Q 38 
A1A5Q H281 H10 H 0 0 N N N N N N -1.424 -24.189 26.629 3.819  -2.688 -2.002 H281 A1A5Q 39 
A1A5Q H282 H11 H 0 0 N N N N N N -1.783 -25.930 26.365 5.495  -2.591 -2.764 H282 A1A5Q 40 
A1A5Q H291 H12 H 0 0 N N N N N N -0.443 -24.023 24.198 6.549  -2.711 -0.459 H291 A1A5Q 41 
A1A5Q H292 H13 H 0 0 N N N N N N -0.802 -25.763 23.934 4.872  -2.807 0.302  H292 A1A5Q 42 
A1A5Q H012 H14 H 0 0 N N N N N N 1.882  -31.430 30.606 0.597  4.766  1.109  H012 A1A5Q 43 
A1A5Q H013 H15 H 0 0 N N N N N N 2.394  -32.487 29.247 0.243  4.653  -0.632 H013 A1A5Q 44 
A1A5Q H011 H16 H 0 0 N N N N N N 3.611  -31.498 30.124 -0.818 3.844  0.547  H011 A1A5Q 45 
A1A5Q H151 H17 H 0 0 N N N N N N 3.768  -32.204 27.139 -0.607 2.491  2.370  H151 A1A5Q 46 
A1A5Q H152 H18 H 0 0 N N N N N N 4.404  -30.856 26.136 -0.015 0.838  2.658  H152 A1A5Q 47 
# 
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 
A1A5Q C11 C10  SING N N 1  
A1A5Q C11 C12  SING N N 2  
A1A5Q C29 C27  SING N N 3  
A1A5Q C29 C28  SING N N 4  
A1A5Q C10 C12  SING N N 5  
A1A5Q C10 C09  SING N N 6  
A1A5Q N08 C09  DOUB N N 7  
A1A5Q N08 N07  SING N N 8  
A1A5Q C09 C13  SING N N 9  
A1A5Q C27 C28  SING N N 10 
A1A5Q C27 N07  SING N N 11 
A1A5Q N07 C05  SING N N 12 
A1A5Q C13 C14  DOUB Y N 13 
A1A5Q C13 C04  SING Y N 14 
A1A5Q C15 C14  SING N N 15 
A1A5Q C15 C16  SING N N 16 
A1A5Q C05 C04  SING N N 17 
A1A5Q C05 O06  DOUB N N 18 
A1A5Q C14 N02  SING Y N 19 
A1A5Q C17 C16  DOUB Y N 20 
A1A5Q C17 C18  SING Y N 21 
A1A5Q C04 N03  DOUB Y N 22 
A1A5Q C16 C22  SING Y N 23 
A1A5Q C18 C19  DOUB Y N 24 
A1A5Q N02 N03  SING Y N 25 
A1A5Q N02 C01  SING N N 26 
A1A5Q C22 C20  DOUB Y N 27 
A1A5Q C19 C20  SING Y N 28 
A1A5Q C19 C23  SING N N 29 
A1A5Q C20 F21  SING N N 30 
A1A5Q F24 C23  SING N N 31 
A1A5Q F26 C23  SING N N 32 
A1A5Q C23 F25  SING N N 33 
A1A5Q C10 H101 SING N N 34 
A1A5Q C11 H111 SING N N 35 
A1A5Q C11 H112 SING N N 36 
A1A5Q C12 H122 SING N N 37 
A1A5Q C12 H121 SING N N 38 
A1A5Q C17 H171 SING N N 39 
A1A5Q C18 H181 SING N N 40 
A1A5Q C22 H221 SING N N 41 
A1A5Q C27 H271 SING N N 42 
A1A5Q C28 H281 SING N N 43 
A1A5Q C28 H282 SING N N 44 
A1A5Q C29 H291 SING N N 45 
A1A5Q C29 H292 SING N N 46 
A1A5Q C01 H012 SING N N 47 
A1A5Q C01 H013 SING N N 48 
A1A5Q C01 H011 SING N N 49 
A1A5Q C15 H151 SING N N 50 
A1A5Q C15 H152 SING N N 51 
# 
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 
A1A5Q SMILES           ACDLabs              14.52 "FC(F)(F)c1ccc(cc1F)Cc1n(C)nc2C(=O)N(N=C(c12)C1CC1)C1CC1"                                                                                      
A1A5Q InChI            InChI                1.06  "InChI=1S/C20H18F4N4O/c1-27-15(9-10-2-7-13(14(21)8-10)20(22,23)24)16-17(11-3-4-11)26-28(12-5-6-12)19(29)18(16)25-27/h2,7-8,11-12H,3-6,9H2,1H3" 
A1A5Q InChIKey         InChI                1.06  YHZZQODDECZIPY-UHFFFAOYSA-N                                                                                                                    
A1A5Q SMILES_CANONICAL CACTVS               3.385 "Cn1nc2C(=O)N(N=C(C3CC3)c2c1Cc4ccc(c(F)c4)C(F)(F)F)C5CC5"                                                                                      
A1A5Q SMILES           CACTVS               3.385 "Cn1nc2C(=O)N(N=C(C3CC3)c2c1Cc4ccc(c(F)c4)C(F)(F)F)C5CC5"                                                                                      
A1A5Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c2c(n1)C(=O)N(N=C2C3CC3)C4CC4)Cc5ccc(c(c5)F)C(F)(F)F"                                                                                    
A1A5Q SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c2c(n1)C(=O)N(N=C2C3CC3)C4CC4)Cc5ccc(c(c5)F)C(F)(F)F"                                                                                    
# 
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 
A1A5Q "SYSTEMATIC NAME" ACDLabs              14.52 "4,6-dicyclopropyl-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one" 
A1A5Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4,6-dicyclopropyl-3-[[3-fluoranyl-4-(trifluoromethyl)phenyl]methyl]-2-methyl-pyrazolo[3,4-d]pyridazin-7-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 
A1A5Q "Create component" 2024-09-10 RCSB 
A1A5Q "Initial release"  2025-01-01 RCSB 
# 
