data_A1A6E
# 
_chem_comp.id                                    A1A6E 
_chem_comp.name                                  "3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 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                        391.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6E 
_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        9DLY 
_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 
A1A6E C01  C1  C 0 1 N N N N N N -0.924 -25.700 26.210 6.639  -0.074 -1.079 C01  A1A6E 1  
A1A6E C02  C2  C 0 1 N N N N N N 0.540  -25.365 26.557 5.423  -0.166 -2.004 C02  A1A6E 2  
A1A6E C04  C3  C 0 1 N N N N N N 2.224  -27.099 25.807 3.604  1.020  -0.898 C04  A1A6E 3  
A1A6E C05  C4  C 0 1 N N N N N N 2.983  -28.383 26.053 2.483  1.115  -0.172 C05  A1A6E 4  
A1A6E C06  C5  C 0 1 N N N N N N 3.964  -28.841 24.958 1.880  2.464  0.125  C06  A1A6E 5  
A1A6E C07  C6  C 0 1 N N N N N N 5.069  -27.772 24.944 2.082  3.035  1.530  C07  A1A6E 6  
A1A6E C08  C7  C 0 1 N N N N N N 5.423  -29.239 24.718 2.840  3.635  0.343  C08  A1A6E 7  
A1A6E C09  C8  C 0 1 Y N N N N N 2.761  -29.179 27.354 1.849  -0.106 0.331  C09  A1A6E 8  
A1A6E C10  C9  C 0 1 Y N N N N N 3.279  -30.391 27.912 0.748  -0.436 1.076  C10  A1A6E 9  
A1A6E C11  C10 C 0 1 N N R N N N 4.321  -31.333 27.292 -0.258 0.520  1.664  C11  A1A6E 10 
A1A6E C13  C11 C 0 1 Y N N N N N 5.505  -31.447 28.254 -1.561 0.400  0.917  C13  A1A6E 11 
A1A6E C14  C12 C 0 1 Y N N N N N 6.146  -32.673 28.443 -1.780 1.139  -0.235 C14  A1A6E 12 
A1A6E C15  C13 C 0 1 Y N N N N N 7.214  -32.728 29.332 -2.994 0.997  -0.890 C15  A1A6E 13 
A1A6E C16  C14 C 0 1 Y N N N N N 7.599  -31.568 30.008 -3.939 0.130  -0.375 C16  A1A6E 14 
A1A6E C18  C15 C 0 1 Y N N N N N 5.938  -30.324 28.966 -2.552 -0.451 1.369  C18  A1A6E 15 
A1A6E C19  C16 C 0 1 N N N N N N 8.774  -31.617 30.981 -5.262 -0.032 -1.079 C19  A1A6E 16 
A1A6E C24  C17 C 0 1 N N N N N N 2.926  -31.691 30.032 -0.288 -2.540 1.904  C24  A1A6E 17 
A1A6E C26  C18 C 0 1 Y N N N N N 1.852  -28.690 28.287 2.483  -1.398 0.010  C26  A1A6E 18 
A1A6E C27  C19 C 0 1 N N N N N N 1.066  -27.362 28.032 3.709  -1.366 -0.795 C27  A1A6E 19 
A1A6E F20  F1  F 0 1 N N N N N N 9.928  -31.462 30.265 -6.253 -0.346 -0.142 F20  A1A6E 20 
A1A6E F21  F2  F 0 1 N N N N N N 8.651  -30.606 31.892 -5.596 1.163  -1.726 F21  A1A6E 21 
A1A6E F22  F3  F 0 1 N N N N N N 8.799  -32.823 31.622 -5.167 -1.062 -2.020 F22  A1A6E 22 
A1A6E N03  N1  N 0 1 N N N N N N 1.282  -26.605 26.793 4.198  -0.178 -1.201 N03  A1A6E 23 
A1A6E N12  N2  N 0 1 N N N N N N 3.737  -32.644 27.074 -0.474 0.193  3.080  N12  A1A6E 24 
A1A6E N17  N3  N 0 1 Y N N N N N 6.961  -30.417 29.806 -3.697 -0.557 0.724  N17  A1A6E 25 
A1A6E N23  N4  N 0 1 Y N N N N N 2.695  -30.578 29.108 0.736  -1.781 1.181  N23  A1A6E 26 
A1A6E N25  N5  N 0 1 Y N N N N N 1.824  -29.544 29.338 1.732  -2.316 0.568  N25  A1A6E 27 
A1A6E O28  O1  O 0 1 N N N N N N 0.296  -26.962 28.840 4.278  -2.401 -1.092 O28  A1A6E 28 
A1A6E H012 H1  H 0 0 N N N N N N -1.482 -24.769 26.033 6.580  0.843  -0.492 H012 A1A6E 29 
A1A6E H011 H2  H 0 0 N N N N N N -0.953 -26.323 25.304 6.652  -0.934 -0.410 H011 A1A6E 30 
A1A6E H013 H3  H 0 0 N N N N N N -1.383 -26.248 27.046 7.550  -0.064 -1.677 H013 A1A6E 31 
A1A6E H021 H4  H 0 0 N N N N N N 0.999  -24.817 25.721 5.410  0.695  -2.673 H021 A1A6E 32 
A1A6E H022 H5  H 0 0 N N N N N N 0.569  -24.742 27.463 5.482  -1.082 -2.591 H022 A1A6E 33 
A1A6E H041 H6  H 0 0 N N N N N N 2.384  -26.547 24.893 4.058  1.928  -1.267 H041 A1A6E 34 
A1A6E H061 H7  H 0 0 N N N N N N 3.442  -28.818 23.990 0.933  2.675  -0.372 H061 A1A6E 35 
A1A6E H071 H8  H 0 0 N N N N N N 5.363  -27.273 25.879 1.270  3.622  1.957  H071 A1A6E 36 
A1A6E H072 H9  H 0 0 N N N N N N 5.132  -27.056 24.111 2.652  2.435  2.240  H072 A1A6E 37 
A1A6E H081 H10 H 0 0 N N N N N N 5.742  -29.579 23.722 3.908  3.429  0.272  H081 A1A6E 38 
A1A6E H082 H11 H 0 0 N N N N N N 5.974  -29.796 25.490 2.526  4.616  -0.011 H082 A1A6E 39 
A1A6E H111 H12 H 0 0 N N N N N N 4.669  -30.908 26.339 0.117  1.540  1.579  H111 A1A6E 40 
A1A6E H141 H13 H 0 0 N N N N N N 5.821  -33.556 27.913 -1.023 1.810  -0.614 H141 A1A6E 41 
A1A6E H151 H14 H 0 0 N N N N N N 7.740  -33.657 29.498 -3.199 1.558  -1.790 H151 A1A6E 42 
A1A6E H181 H15 H 0 0 N N N N N N 5.437  -29.377 28.832 -2.387 -1.034 2.263  H181 A1A6E 43 
A1A6E H243 H16 H 0 0 N N N N N N 2.297  -31.563 30.925 -1.153 -2.689 1.259  H243 A1A6E 44 
A1A6E H242 H17 H 0 0 N N N N N N 2.670  -32.639 29.536 0.118  -3.508 2.198  H242 A1A6E 45 
A1A6E H241 H18 H 0 0 N N N N N N 3.985  -31.707 30.329 -0.589 -1.987 2.794  H241 A1A6E 46 
A1A6E H1   H19 H 0 1 N N N N N N 4.421  -33.251 26.670 -1.144 -0.554 3.181  H1   A1A6E 47 
A1A6E H122 H20 H 0 0 N N N N N N 3.430  -33.022 27.948 0.397  -0.038 3.534  H122 A1A6E 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 
A1A6E C08 C07  SING N N 1  
A1A6E C08 C06  SING N N 2  
A1A6E C07 C06  SING N N 3  
A1A6E C06 C05  SING N N 4  
A1A6E C04 C05  DOUB N N 5  
A1A6E C04 N03  SING N N 6  
A1A6E C05 C09  SING N N 7  
A1A6E C01 C02  SING N N 8  
A1A6E C02 N03  SING N N 9  
A1A6E N03 C27  SING N N 10 
A1A6E N12 C11  SING N N 11 
A1A6E C11 C10  SING N N 12 
A1A6E C11 C13  SING N N 13 
A1A6E C09 C10  DOUB Y N 14 
A1A6E C09 C26  SING Y N 15 
A1A6E C10 N23  SING Y N 16 
A1A6E C27 C26  SING N N 17 
A1A6E C27 O28  DOUB N N 18 
A1A6E C13 C14  DOUB Y N 19 
A1A6E C13 C18  SING Y N 20 
A1A6E C26 N25  DOUB Y N 21 
A1A6E C14 C15  SING Y N 22 
A1A6E C18 N17  DOUB Y N 23 
A1A6E N23 N25  SING Y N 24 
A1A6E N23 C24  SING N N 25 
A1A6E C15 C16  DOUB Y N 26 
A1A6E N17 C16  SING Y N 27 
A1A6E C16 C19  SING N N 28 
A1A6E F20 C19  SING N N 29 
A1A6E C19 F22  SING N N 30 
A1A6E C19 F21  SING N N 31 
A1A6E C01 H012 SING N N 32 
A1A6E C01 H011 SING N N 33 
A1A6E C01 H013 SING N N 34 
A1A6E C02 H021 SING N N 35 
A1A6E C02 H022 SING N N 36 
A1A6E C04 H041 SING N N 37 
A1A6E C06 H061 SING N N 38 
A1A6E C07 H071 SING N N 39 
A1A6E C07 H072 SING N N 40 
A1A6E C08 H081 SING N N 41 
A1A6E C08 H082 SING N N 42 
A1A6E C11 H111 SING N N 43 
A1A6E C14 H141 SING N N 44 
A1A6E C15 H151 SING N N 45 
A1A6E C18 H181 SING N N 46 
A1A6E C24 H243 SING N N 47 
A1A6E C24 H242 SING N N 48 
A1A6E C24 H241 SING N N 49 
A1A6E N12 H1   SING N N 50 
A1A6E N12 H122 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 
A1A6E SMILES           ACDLabs              14.52 "FC(F)(F)c1ccc(cn1)C(N)c1c2C(=CN(CC)C(=O)c2nn1C)C1CC1"                                                                                             
A1A6E InChI            InChI                1.06  "InChI=1S/C19H20F3N5O/c1-3-27-9-12(10-4-5-10)14-16(18(27)28)25-26(2)17(14)15(23)11-6-7-13(24-8-11)19(20,21)22/h6-10,15H,3-5,23H2,1-2H3/t15-/m1/s1" 
A1A6E InChIKey         InChI                1.06  FCUYAHDXEGMACQ-OAHLLOKOSA-N                                                                                                                        
A1A6E SMILES_CANONICAL CACTVS               3.385 "CCN1C=C(C2CC2)c3c([C@H](N)c4ccc(nc4)C(F)(F)F)n(C)nc3C1=O"                                                                                         
A1A6E SMILES           CACTVS               3.385 "CCN1C=C(C2CC2)c3c([CH](N)c4ccc(nc4)C(F)(F)F)n(C)nc3C1=O"                                                                                          
A1A6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C=C(c2c(nn(c2[C@@H](c3ccc(nc3)C(F)(F)F)N)C)C1=O)C4CC4"                                                                                        
A1A6E SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C=C(c2c(nn(c2C(c3ccc(nc3)C(F)(F)F)N)C)C1=O)C4CC4"                                                                                             
# 
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 
A1A6E "SYSTEMATIC NAME" ACDLabs              14.52 "3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one" 
A1A6E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(~{R})-azanyl-[6-(trifluoromethyl)pyridin-3-yl]methyl]-4-cyclopropyl-6-ethyl-2-methyl-pyrazolo[3,4-c]pyridin-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 
A1A6E "Create component" 2024-09-12 RCSB 
A1A6E "Initial release"  2025-01-01 RCSB 
# 
