data_A1A5P
# 
_chem_comp.id                                    A1A5P 
_chem_comp.name                                  "6-cyclopropyl-2,4-dimethyl-3-{[4-(trifluoromethyl)phenyl]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 H18 F3 N3 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                    2025-01-24 
_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                        361.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5P 
_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        9DKO 
_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 
A1A5P C01  C1  C 0 1 N N N N N N 28.722 -13.790 18.225 -0.074 3.657  0.368  C01  A1A5P 1  
A1A5P C03  C2  C 0 1 Y N N N N N 27.705 -12.551 16.325 0.684  1.565  -0.743 C03  A1A5P 2  
A1A5P C04  C3  C 0 1 N N N N N N 29.036 -12.025 15.728 -0.426 1.472  -1.759 C04  A1A5P 3  
A1A5P C05  C4  C 0 1 Y N N N N N 29.741 -11.030 16.685 -1.627 0.813  -1.132 C05  A1A5P 4  
A1A5P C06  C5  C 0 1 Y N N N N N 31.135 -11.021 16.749 -2.583 1.582  -0.495 C06  A1A5P 5  
A1A5P C07  C6  C 0 1 Y N N N N N 31.787 -10.127 17.596 -3.685 0.977  0.080  C07  A1A5P 6  
A1A5P C08  C7  C 0 1 Y N N N N N 31.041 -9.244  18.373 -3.832 -0.396 0.018  C08  A1A5P 7  
A1A5P C09  C8  C 0 1 N N N N N N 31.764 -8.262  19.304 -5.033 -1.055 0.645  C09  A1A5P 8  
A1A5P C13  C9  C 0 1 Y N N N N N 29.647 -9.245  18.309 -2.876 -1.164 -0.621 C13  A1A5P 9  
A1A5P C14  C10 C 0 1 Y N N N N N 28.992 -10.140 17.462 -1.776 -0.559 -1.199 C14  A1A5P 10 
A1A5P C15  C11 C 0 1 Y N N N N N 26.398 -12.329 15.829 1.731  0.694  -0.595 C15  A1A5P 11 
A1A5P C16  C12 C 0 1 Y N N N N N 25.516 -13.001 16.678 2.517  1.242  0.524  C16  A1A5P 12 
A1A5P C17  C13 C 0 1 N N N N N N 23.972 -12.959 16.415 3.725  0.511  0.922  C17  A1A5P 13 
A1A5P C19  C14 C 0 1 N N N N N N 22.002 -12.166 15.011 5.269  -1.332 0.671  C19  A1A5P 14 
A1A5P C20  C15 C 0 1 N N N N N N 21.081 -11.638 13.905 5.126  -2.815 1.017  C20  A1A5P 15 
A1A5P C21  C16 C 0 1 N N N N N N 21.353 -13.138 14.023 5.818  -2.395 -0.282 C21  A1A5P 16 
A1A5P C22  C17 C 0 1 N N N N N N 24.345 -11.505 14.385 3.324  -1.118 -0.780 C22  A1A5P 17 
A1A5P C23  C18 C 0 1 N N N N N N 25.835 -11.543 14.632 2.204  -0.538 -1.231 C23  A1A5P 18 
A1A5P C24  C19 C 0 1 N N N N N N 26.760 -10.781 13.663 1.441  -1.145 -2.380 C24  A1A5P 19 
A1A5P F10  F1  F 0 1 N N N N N N 31.259 -8.381  20.570 -5.461 -0.298 1.741  F10  A1A5P 20 
A1A5P F11  F2  F 0 1 N N N N N N 33.103 -8.542  19.309 -6.065 -1.137 -0.297 F11  A1A5P 21 
A1A5P F12  F3  F 0 1 N N N N N N 31.557 -6.995  18.839 -4.689 -2.342 1.072  F12  A1A5P 22 
A1A5P N02  N1  N 0 1 Y N N N N N 27.597 -13.323 17.409 0.840  2.524  0.193  N02  A1A5P 23 
A1A5P N18  N2  N 0 1 N N N N N N 23.441 -12.207 15.273 4.060  -0.614 0.259  N18  A1A5P 24 
A1A5P N26  N3  N 0 1 Y N N N N N 26.260 -13.617 17.652 1.890  2.328  0.908  N26  A1A5P 25 
A1A5P O25  O1  O 0 1 N N N N N N 23.229 -13.533 17.139 4.416  0.915  1.840  O25  A1A5P 26 
A1A5P H013 H1  H 0 0 N N N N N N 28.343 -14.406 19.054 -0.859 3.384  1.073  H013 A1A5P 27 
A1A5P H011 H2  H 0 0 N N N N N N 29.401 -14.391 17.603 0.479  4.513  0.754  H011 A1A5P 28 
A1A5P H012 H3  H 0 0 N N N N N N 29.266 -12.924 18.630 -0.520 3.915  -0.592 H012 A1A5P 29 
A1A5P H041 H4  H 0 0 N N N N N N 29.706 -12.878 15.544 -0.695 2.474  -2.095 H041 A1A5P 30 
A1A5P H042 H5  H 0 0 N N N N N N 28.823 -11.515 14.777 -0.090 0.881  -2.611 H042 A1A5P 31 
A1A5P H061 H6  H 0 0 N N N N N N 31.708 -11.707 16.142 -2.469 2.655  -0.446 H061 A1A5P 32 
A1A5P H071 H7  H 0 0 N N N N N N 32.866 -10.119 17.650 -4.432 1.578  0.579  H071 A1A5P 33 
A1A5P H131 H8  H 0 0 N N N N N N 29.077 -8.555  18.913 -2.991 -2.237 -0.670 H131 A1A5P 34 
A1A5P H141 H9  H 0 0 N N N N N N 27.913 -10.145 17.407 -1.031 -1.159 -1.701 H141 A1A5P 35 
A1A5P H191 H10 H 0 0 N N N N N N 21.446 -12.192 15.960 5.990  -0.749 1.244  H191 A1A5P 36 
A1A5P H202 H11 H 0 0 N N N N N N 21.502 -11.067 13.064 5.753  -3.208 1.817  H202 A1A5P 37 
A1A5P H201 H12 H 0 0 N N N N N N 20.089 -11.237 14.160 4.133  -3.257 0.938  H201 A1A5P 38 
A1A5P H212 H13 H 0 0 N N N N N N 20.556 -13.816 14.362 5.280  -2.561 -1.215 H212 A1A5P 39 
A1A5P H211 H14 H 0 0 N N N N N N 21.969 -13.646 13.267 6.901  -2.512 -0.336 H211 A1A5P 40 
A1A5P H221 H15 H 0 0 N N N N N N 23.953 -10.953 13.544 3.661  -2.026 -1.258 H221 A1A5P 41 
A1A5P H241 H16 H 0 0 N N N N N N 27.806 -10.907 13.979 1.995  -1.996 -2.775 H241 A1A5P 42 
A1A5P H243 H17 H 0 0 N N N N N N 26.633 -11.180 12.646 0.463  -1.477 -2.031 H243 A1A5P 43 
A1A5P H242 H18 H 0 0 N N N N N N 26.501 -9.712  13.673 1.312  -0.399 -3.165 H242 A1A5P 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 
A1A5P C24 C23  SING N N 1  
A1A5P C20 C21  SING N N 2  
A1A5P C20 C19  SING N N 3  
A1A5P C21 C19  SING N N 4  
A1A5P C22 C23  DOUB N N 5  
A1A5P C22 N18  SING N N 6  
A1A5P C23 C15  SING N N 7  
A1A5P C19 N18  SING N N 8  
A1A5P N18 C17  SING N N 9  
A1A5P C04 C03  SING N N 10 
A1A5P C04 C05  SING N N 11 
A1A5P C15 C03  DOUB Y N 12 
A1A5P C15 C16  SING Y N 13 
A1A5P C03 N02  SING Y N 14 
A1A5P C17 C16  SING N N 15 
A1A5P C17 O25  DOUB N N 16 
A1A5P C16 N26  DOUB Y N 17 
A1A5P C05 C06  DOUB Y N 18 
A1A5P C05 C14  SING Y N 19 
A1A5P C06 C07  SING Y N 20 
A1A5P N02 N26  SING Y N 21 
A1A5P N02 C01  SING N N 22 
A1A5P C14 C13  DOUB Y N 23 
A1A5P C07 C08  DOUB Y N 24 
A1A5P C13 C08  SING Y N 25 
A1A5P C08 C09  SING N N 26 
A1A5P F12 C09  SING N N 27 
A1A5P C09 F11  SING N N 28 
A1A5P C09 F10  SING N N 29 
A1A5P C01 H013 SING N N 30 
A1A5P C01 H011 SING N N 31 
A1A5P C01 H012 SING N N 32 
A1A5P C04 H041 SING N N 33 
A1A5P C04 H042 SING N N 34 
A1A5P C06 H061 SING N N 35 
A1A5P C07 H071 SING N N 36 
A1A5P C13 H131 SING N N 37 
A1A5P C14 H141 SING N N 38 
A1A5P C19 H191 SING N N 39 
A1A5P C20 H202 SING N N 40 
A1A5P C20 H201 SING N N 41 
A1A5P C21 H212 SING N N 42 
A1A5P C21 H211 SING N N 43 
A1A5P C22 H221 SING N N 44 
A1A5P C24 H241 SING N N 45 
A1A5P C24 H243 SING N N 46 
A1A5P C24 H242 SING N N 47 
# 
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 
A1A5P SMILES           ACDLabs              14.52 "FC(F)(F)c1ccc(cc1)Cc1c2C(C)=CN(C(=O)c2nn1C)C1CC1"                                                                               
A1A5P InChI            InChI                1.06  "InChI=1S/C19H18F3N3O/c1-11-10-25(14-7-8-14)18(26)17-16(11)15(24(2)23-17)9-12-3-5-13(6-4-12)19(20,21)22/h3-6,10,14H,7-9H2,1-2H3" 
A1A5P InChIKey         InChI                1.06  SRPMRAXMAQMFJV-UHFFFAOYSA-N                                                                                                      
A1A5P SMILES_CANONICAL CACTVS               3.385 "Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(cc3)C(F)(F)F)C4CC4"                                                                               
A1A5P SMILES           CACTVS               3.385 "Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(cc3)C(F)(F)F)C4CC4"                                                                               
A1A5P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(cc3)C(F)(F)F)C4CC4"                                                                             
A1A5P SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(cc3)C(F)(F)F)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 
A1A5P "SYSTEMATIC NAME" ACDLabs              14.52 "6-cyclopropyl-2,4-dimethyl-3-{[4-(trifluoromethyl)phenyl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one" 
A1A5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-cyclopropyl-2,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]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 
A1A5P "Create component" 2024-09-10 RCSB 
A1A5P "Initial release"  2025-01-29 RCSB 
# 
