data_A1A6D
# 
_chem_comp.id                                    A1A6D 
_chem_comp.name                                  "3-[(R)-amino[3-chloro-4-(trifluoromethyl)phenyl](cyclopropyl)methyl]-6-cyclopropyl-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 H19 Cl F3 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-12 
_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                        437.846 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6D 
_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        9DLK 
_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 
A1A6D C10  C1  C  0 1 Y N N N N N -23.721 17.017 -27.087 1.858  -0.384 -0.086 C10  A1A6D 1  
A1A6D C12  C2  C  0 1 N N R N N N -24.729 19.491 -27.256 0.231  -2.372 0.056  C12  A1A6D 2  
A1A6D N13  N1  N  0 1 N N N N N N -26.166 19.604 -26.946 0.059  -3.555 -0.798 N13  A1A6D 3  
A1A6D C18  C3  C  0 1 Y N N N N N -23.119 20.382 -29.009 -1.366 -1.207 -1.478 C18  A1A6D 4  
A1A6D C19  C4  C  0 1 Y N N N N N -22.764 21.300 -30.002 -2.404 -0.323 -1.707 C19  A1A6D 5  
A1A6D C20  C5  C  0 1 Y N N N N N -23.636 22.338 -30.339 -2.973 0.364  -0.651 C20  A1A6D 6  
A1A6D C21  C6  C  0 1 Y N N N N N -24.863 22.461 -29.682 -2.503 0.167  0.635  C21  A1A6D 7  
A1A6D C14  C7  C  0 1 N N N N N N -23.842 19.858 -26.056 0.222  -2.798 1.526  C14  A1A6D 8  
A1A6D C15  C8  C  0 1 N N N N N N -24.298 21.078 -25.242 -0.978 -3.610 2.018  C15  A1A6D 9  
A1A6D C16  C9  C  0 1 N N N N N N -24.409 19.672 -24.645 0.380  -4.289 1.830  C16  A1A6D 10 
A1A6D C17  C10 C  0 1 Y N N N N N -24.348 20.499 -28.355 -0.896 -1.404 -0.193 C17  A1A6D 11 
A1A6D C24  C11 C  0 1 N N N N N N -23.242 23.348 -31.433 -4.104 1.327  -0.901 C24  A1A6D 12 
A1A6D C01  C12 C  0 1 N N N N N N -25.958 18.138 -29.779 2.717  -3.721 -1.127 C01  A1A6D 13 
A1A6D C04  C13 C  0 1 Y N N N N N -23.842 15.893 -27.858 3.252  -0.266 -0.551 C04  A1A6D 14 
A1A6D C05  C14 C  0 1 N N N N N N -23.115 14.596 -27.472 3.876  1.060  -0.475 C05  A1A6D 15 
A1A6D C09  C15 C  0 1 N N N N N N -22.843 16.963 -25.824 1.194  0.817  0.416  C09  A1A6D 16 
A1A6D C11  C16 C  0 1 Y N N N N N -24.511 18.036 -27.724 1.545  -1.708 -0.266 C11  A1A6D 17 
A1A6D C23  C17 C  0 1 Y N N N N N -25.218 21.543 -28.688 -1.464 -0.718 0.864  C23  A1A6D 18 
A1A6D C28  C18 C  0 1 N N N N N N -21.587 13.325 -25.886 3.775  3.414  0.084  C28  A1A6D 19 
A1A6D C29  C19 C  0 1 N N N N N N -21.269 13.006 -24.420 2.876  4.599  0.444  C29  A1A6D 20 
A1A6D C30  C20 C  0 1 N N N N N N -21.991 11.974 -25.283 3.885  4.066  1.464  C30  A1A6D 21 
A1A6D F25  F1  F  0 1 N N N N N N -24.301 23.549 -32.277 -5.235 0.914  -0.188 F25  A1A6D 22 
A1A6D F26  F2  F  0 1 N N N N N N -22.172 22.865 -32.138 -3.729 2.607  -0.478 F26  A1A6D 23 
A1A6D F27  F3  F  0 1 N N N N N N -22.898 24.534 -30.842 -4.400 1.356  -2.268 F27  A1A6D 24 
A1A6D N02  N2  N  0 1 Y N N N N N -25.063 17.485 -28.811 2.638  -2.299 -0.786 N02  A1A6D 25 
A1A6D N03  N3  N  0 1 Y N N N N N -24.662 16.188 -28.907 3.605  -1.465 -0.942 N03  A1A6D 26 
A1A6D N07  N4  N  0 1 N N N N N N -22.279 14.557 -26.271 3.152  2.090  0.009  N07  A1A6D 27 
A1A6D N08  N5  N  0 1 N N N N N N -22.148 15.728 -25.455 1.836  1.946  0.443  N08  A1A6D 28 
A1A6D O06  O1  O  0 1 N N N N N N -23.229 13.628 -28.148 5.025  1.228  -0.842 O06  A1A6D 29 
A1A6D CL22 CL1 CL 0 0 N N N N N N -25.977 23.791 -30.115 -3.217 1.029  1.962  CL22 A1A6D 30 
A1A6D H1   H1  H  0 1 N N N N N N -26.406 18.947 -26.232 -0.784 -4.055 -0.557 H1   A1A6D 31 
A1A6D H131 H2  H  0 0 N N N N N N -26.366 20.530 -26.627 0.062  -3.300 -1.774 H131 A1A6D 32 
A1A6D H181 H4  H  0 0 N N N N N N -22.443 19.582 -28.747 -0.925 -1.746 -2.303 H181 A1A6D 33 
A1A6D H191 H5  H  0 0 N N N N N N -21.815 21.207 -30.509 -2.771 -0.169 -2.711 H191 A1A6D 34 
A1A6D H141 H6  H  0 0 N N N N N N -22.758 19.720 -26.179 0.672  -2.091 2.223  H141 A1A6D 35 
A1A6D H151 H7  H  0 0 N N N N N N -23.554 21.786 -24.848 -1.317 -3.438 3.039  H151 A1A6D 36 
A1A6D H152 H8  H  0 0 N N N N N N -25.207 21.625 -25.533 -1.760 -3.841 1.295  H152 A1A6D 37 
A1A6D H161 H9  H  0 0 N N N N N N -25.398 19.210 -24.507 0.491  -4.967 0.983  H161 A1A6D 38 
A1A6D H162 H10 H  0 0 N N N N N N -23.745 19.371 -23.821 0.934  -4.564 2.727  H162 A1A6D 39 
A1A6D H012 H11 H  0 0 N N N N N N -26.236 17.420 -30.565 2.365  -3.871 -2.148 H012 A1A6D 40 
A1A6D H013 H12 H  0 0 N N N N N N -26.865 18.486 -29.263 3.751  -4.057 -1.047 H013 A1A6D 41 
A1A6D H011 H13 H  0 0 N N N N N N -25.443 18.997 -30.233 2.095  -4.295 -0.440 H011 A1A6D 42 
A1A6D H091 H14 H  0 0 N N N N N N -22.739 17.842 -25.206 0.173  0.766  0.764  H091 A1A6D 43 
A1A6D H231 H15 H  0 0 N N N N N N -26.165 21.640 -28.177 -1.097 -0.872 1.867  H231 A1A6D 44 
A1A6D H281 H16 H  0 0 N N N N N N -20.678 13.195 -26.491 4.585  3.593  -0.623 H281 A1A6D 45 
A1A6D H291 H17 H  0 0 N N N N N N -20.229 12.831 -24.109 3.095  5.557  -0.027 H291 A1A6D 46 
A1A6D H292 H18 H  0 0 N N N N N N -21.810 13.524 -23.615 1.821  4.393  0.624  H292 A1A6D 47 
A1A6D H301 H19 H  0 0 N N N N N N -23.052 11.749 -25.099 3.493  3.510  2.316  H301 A1A6D 48 
A1A6D H302 H20 H  0 0 N N N N N N -21.470 11.056 -25.593 4.767  4.674  1.664  H302 A1A6D 49 
# 
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 
A1A6D F25  C24  SING N N 1  
A1A6D F26  C24  SING N N 2  
A1A6D C24  F27  SING N N 3  
A1A6D C24  C20  SING N N 4  
A1A6D C20  C19  DOUB Y N 5  
A1A6D C20  C21  SING Y N 6  
A1A6D CL22 C21  SING N N 7  
A1A6D C19  C18  SING Y N 8  
A1A6D C01  N02  SING N N 9  
A1A6D C21  C23  DOUB Y N 10 
A1A6D C18  C17  DOUB Y N 11 
A1A6D N03  N02  SING Y N 12 
A1A6D N03  C04  DOUB Y N 13 
A1A6D N02  C11  SING Y N 14 
A1A6D C23  C17  SING Y N 15 
A1A6D C17  C12  SING N N 16 
A1A6D O06  C05  DOUB N N 17 
A1A6D C04  C05  SING N N 18 
A1A6D C04  C10  SING Y N 19 
A1A6D C11  C12  SING N N 20 
A1A6D C11  C10  DOUB Y N 21 
A1A6D C05  N07  SING N N 22 
A1A6D C12  N13  SING N N 23 
A1A6D C12  C14  SING N N 24 
A1A6D C10  C09  SING N N 25 
A1A6D N07  C28  SING N N 26 
A1A6D N07  N08  SING N N 27 
A1A6D C14  C15  SING N N 28 
A1A6D C14  C16  SING N N 29 
A1A6D C28  C30  SING N N 30 
A1A6D C28  C29  SING N N 31 
A1A6D C09  N08  DOUB N N 32 
A1A6D C30  C29  SING N N 33 
A1A6D C15  C16  SING N N 34 
A1A6D N13  H1   SING N N 35 
A1A6D N13  H131 SING N N 36 
A1A6D C18  H181 SING N N 37 
A1A6D C19  H191 SING N N 38 
A1A6D C14  H141 SING N N 39 
A1A6D C15  H151 SING N N 40 
A1A6D C15  H152 SING N N 41 
A1A6D C16  H161 SING N N 42 
A1A6D C16  H162 SING N N 43 
A1A6D C01  H012 SING N N 44 
A1A6D C01  H013 SING N N 45 
A1A6D C01  H011 SING N N 46 
A1A6D C09  H091 SING N N 47 
A1A6D C23  H231 SING N N 48 
A1A6D C28  H281 SING N N 49 
A1A6D C29  H291 SING N N 50 
A1A6D C29  H292 SING N N 51 
A1A6D C30  H301 SING N N 52 
A1A6D C30  H302 SING N N 53 
# 
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 
A1A6D SMILES           ACDLabs              14.52 "FC(F)(F)c1ccc(cc1Cl)C(N)(c1n(C)nc2C(=O)N(N=Cc12)C1CC1)C1CC1"                                                                                                     
A1A6D InChI            InChI                1.06  "InChI=1S/C20H19ClF3N5O/c1-28-17(13-9-26-29(12-5-6-12)18(30)16(13)27-28)19(25,10-2-3-10)11-4-7-14(15(21)8-11)20(22,23)24/h4,7-10,12H,2-3,5-6,25H2,1H3/t19-/m1/s1" 
A1A6D InChIKey         InChI                1.06  GKWZJBVGUPPWRO-LJQANCHMSA-N                                                                                                                                       
A1A6D SMILES_CANONICAL CACTVS               3.385 "Cn1nc2C(=O)N(N=Cc2c1[C@@](N)(C3CC3)c4ccc(c(Cl)c4)C(F)(F)F)C5CC5"                                                                                                 
A1A6D SMILES           CACTVS               3.385 "Cn1nc2C(=O)N(N=Cc2c1[C](N)(C3CC3)c4ccc(c(Cl)c4)C(F)(F)F)C5CC5"                                                                                                   
A1A6D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c2c(n1)C(=O)N(N=C2)C3CC3)[C@](c4ccc(c(c4)Cl)C(F)(F)F)(C5CC5)N"                                                                                              
A1A6D SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c2c(n1)C(=O)N(N=C2)C3CC3)C(c4ccc(c(c4)Cl)C(F)(F)F)(C5CC5)N"                                                                                                 
# 
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 
A1A6D "SYSTEMATIC NAME" ACDLabs              14.52 "3-[(R)-amino[3-chloro-4-(trifluoromethyl)phenyl](cyclopropyl)methyl]-6-cyclopropyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one" 
A1A6D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(~{R})-azanyl-[3-chloranyl-4-(trifluoromethyl)phenyl]-cyclopropyl-methyl]-6-cyclopropyl-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 
A1A6D "Create component" 2024-09-12 RCSB 
A1A6D "Initial release"  2025-01-01 RCSB 
# 
