data_A1A53
# 
_chem_comp.id                                    A1A53 
_chem_comp.name                                  "6-cyclopropyl-2,4-dimethyl-3-{[6-(trifluoromethyl)pyridin-3-yl]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                               "C18 H17 F3 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                        362.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A53 
_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        9DIZ 
_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 
A1A53 C16  C1  C 0 1 Y N N N N N -24.122 15.694 -27.339 -2.518 -1.251 -0.525 C16  A1A53 1  
A1A53 C01  C2  C 0 1 N N N N N N -26.293 18.078 -29.045 0.043  -3.698 -0.396 C01  A1A53 2  
A1A53 C03  C3  C 0 1 Y N N N N N -24.798 17.836 -27.077 -0.681 -1.602 0.729  C03  A1A53 3  
A1A53 C04  C4  C 0 1 N N N N N N -25.003 19.269 -26.518 0.439  -1.525 1.734  C04  A1A53 4  
A1A53 C05  C5  C 0 1 Y N N N N N -24.474 20.375 -27.466 1.617  -0.813 1.120  C05  A1A53 5  
A1A53 C06  C6  C 0 1 Y N N N N N -23.180 20.309 -27.983 1.711  0.569  1.180  C06  A1A53 6  
A1A53 C07  C7  C 0 1 Y N N N N N -22.771 21.351 -28.818 2.812  1.182  0.601  C07  A1A53 7  
A1A53 C08  C8  C 0 1 Y N N N N N -23.650 22.400 -29.093 3.772  0.400  -0.013 C08  A1A53 8  
A1A53 C09  C9  C 0 1 N N N N N N -23.210 23.551 -30.005 4.973  1.055  -0.645 C09  A1A53 9  
A1A53 C14  C10 C 0 1 Y N N N N N -25.302 21.455 -27.774 2.619  -1.529 0.494  C14  A1A53 10 
A1A53 C15  C11 C 0 1 Y N N N N N -23.999 16.816 -26.515 -1.716 -0.716 0.590  C15  A1A53 11 
A1A53 C17  C12 C 0 1 N N N N N N -23.349 14.373 -26.999 -3.717 -0.502 -0.915 C17  A1A53 12 
A1A53 C19  C13 C 0 1 N N N N N N -21.764 13.080 -25.473 -5.233 1.363  -0.651 C19  A1A53 13 
A1A53 C20  C14 C 0 1 N N N N N N -21.050 12.506 -24.244 -5.759 2.434  0.306  C20  A1A53 14 
A1A53 C21  C15 C 0 1 N N N N N N -22.429 11.986 -24.634 -5.071 2.845  -0.997 C21  A1A53 15 
A1A53 C22  C16 C 0 1 N N N N N N -22.349 15.464 -24.952 -3.281 1.119  0.787  C22  A1A53 16 
A1A53 C23  C17 C 0 1 N N N N N N -23.092 16.739 -25.272 -2.168 0.522  1.230  C23  A1A53 17 
A1A53 C24  C18 C 0 1 N N N N N N -22.917 17.949 -24.326 -1.388 1.115  2.375  C24  A1A53 18 
A1A53 F10  F1  F 0 1 N N N N N N -24.266 24.395 -30.203 4.622  2.330  -1.101 F10  A1A53 19 
A1A53 F11  F2  F 0 1 N N N N N N -22.192 24.228 -29.395 5.997  1.163  0.301  F11  A1A53 20 
A1A53 F12  F3  F 0 1 N N N N N N -22.785 23.054 -31.206 5.413  0.279  -1.723 F12  A1A53 21 
A1A53 N02  N1  N 0 1 Y N N N N N -25.376 17.337 -28.171 -0.856 -2.557 -0.208 N02  A1A53 22 
A1A53 N13  N2  N 0 1 Y N N N N N -24.868 22.421 -28.570 3.650  -0.913 -0.051 N13  A1A53 23 
A1A53 N18  N3  N 0 1 N N N N N N -22.483 14.306 -25.812 -4.032 0.627  -0.249 N18  A1A53 24 
A1A53 N26  N4  N 0 1 Y N N N N N -24.976 16.020 -28.361 -1.907 -2.342 -0.918 N26  A1A53 25 
A1A53 O25  O1  O 0 1 N N N N N N -23.460 13.425 -27.701 -4.420 -0.894 -1.829 O25  A1A53 26 
A1A53 H012 H1  H 0 0 N N N N N N -26.615 17.430 -29.874 -0.292 -4.531 0.222  H012 A1A53 27 
A1A53 H011 H2  H 0 0 N N N N N N -27.173 18.397 -28.467 0.036  -3.997 -1.444 H011 A1A53 28 
A1A53 H013 H3  H 0 0 N N N N N N -25.779 18.962 -29.450 1.055  -3.415 -0.106 H013 A1A53 29 
A1A53 H041 H4  H 0 0 N N N N N N -24.473 19.349 -25.557 0.101  -0.976 2.613  H041 A1A53 30 
A1A53 H042 H5  H 0 0 N N N N N N -26.079 19.431 -26.358 0.736  -2.532 2.026  H042 A1A53 31 
A1A53 H061 H6  H 0 0 N N N N N N -22.522 19.486 -27.747 0.944  1.155  1.666  H061 A1A53 32 
A1A53 H071 H7  H 0 0 N N N N N N -21.781 21.345 -29.248 2.918  2.256  0.629  H071 A1A53 33 
A1A53 H141 H8  H 0 0 N N N N N N -26.299 21.504 -27.362 2.556  -2.606 0.446  H141 A1A53 34 
A1A53 H191 H9  H 0 0 N N N N N N -21.337 12.629 -26.381 -5.967 0.791  -1.219 H191 A1A53 35 
A1A53 H201 H10 H 0 0 N N N N N N -20.165 11.866 -24.372 -6.839 2.567  0.369  H201 A1A53 36 
A1A53 H202 H11 H 0 0 N N N N N N -20.930 13.122 -23.340 -5.212 2.591  1.236  H202 A1A53 37 
A1A53 H211 H12 H 0 0 N N N N N N -23.303 12.226 -24.011 -4.071 3.272  -0.925 H211 A1A53 38 
A1A53 H212 H13 H 0 0 N N N N N N -22.538 10.970 -25.042 -5.698 3.247  -1.792 H212 A1A53 39 
A1A53 H221 H14 H 0 0 N N N N N N -21.715 15.415 -24.079 -3.602 2.031  1.268  H221 A1A53 40 
A1A53 H241 H15 H 0 0 N N N N N N -22.232 17.680 -23.509 -0.711 1.880  1.995  H241 A1A53 41 
A1A53 H242 H16 H 0 0 N N N N N N -22.501 18.797 -24.889 -2.078 1.563  3.091  H242 A1A53 42 
A1A53 H243 H17 H 0 0 N N N N N N -23.894 18.231 -23.907 -0.812 0.332  2.867  H243 A1A53 43 
# 
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 
A1A53 F12 C09  SING N N 1  
A1A53 F10 C09  SING N N 2  
A1A53 C09 F11  SING N N 3  
A1A53 C09 C08  SING N N 4  
A1A53 C08 C07  DOUB Y N 5  
A1A53 C08 N13  SING Y N 6  
A1A53 C01 N02  SING N N 7  
A1A53 C07 C06  SING Y N 8  
A1A53 N13 C14  DOUB Y N 9  
A1A53 N26 N02  SING Y N 10 
A1A53 N26 C16  DOUB Y N 11 
A1A53 N02 C03  SING Y N 12 
A1A53 C06 C05  DOUB Y N 13 
A1A53 C14 C05  SING Y N 14 
A1A53 O25 C17  DOUB N N 15 
A1A53 C05 C04  SING N N 16 
A1A53 C16 C17  SING N N 17 
A1A53 C16 C15  SING Y N 18 
A1A53 C03 C04  SING N N 19 
A1A53 C03 C15  DOUB Y N 20 
A1A53 C17 N18  SING N N 21 
A1A53 C15 C23  SING N N 22 
A1A53 N18 C19  SING N N 23 
A1A53 N18 C22  SING N N 24 
A1A53 C19 C21  SING N N 25 
A1A53 C19 C20  SING N N 26 
A1A53 C23 C22  DOUB N N 27 
A1A53 C23 C24  SING N N 28 
A1A53 C21 C20  SING N N 29 
A1A53 C01 H012 SING N N 30 
A1A53 C01 H011 SING N N 31 
A1A53 C01 H013 SING N N 32 
A1A53 C04 H041 SING N N 33 
A1A53 C04 H042 SING N N 34 
A1A53 C06 H061 SING N N 35 
A1A53 C07 H071 SING N N 36 
A1A53 C14 H141 SING N N 37 
A1A53 C19 H191 SING N N 38 
A1A53 C20 H201 SING N N 39 
A1A53 C20 H202 SING N N 40 
A1A53 C21 H211 SING N N 41 
A1A53 C21 H212 SING N N 42 
A1A53 C22 H221 SING N N 43 
A1A53 C24 H241 SING N N 44 
A1A53 C24 H242 SING N N 45 
A1A53 C24 H243 SING N N 46 
# 
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 
A1A53 SMILES           ACDLabs              14.52 "FC(F)(F)c1ccc(cn1)Cc1c2C(C)=CN(C(=O)c2nn1C)C1CC1"                                                                                  
A1A53 InChI            InChI                1.06  "InChI=1S/C18H17F3N4O/c1-10-9-25(12-4-5-12)17(26)16-15(10)13(24(2)23-16)7-11-3-6-14(22-8-11)18(19,20)21/h3,6,8-9,12H,4-5,7H2,1-2H3" 
A1A53 InChIKey         InChI                1.06  ZWLIXFSAZKTXEN-UHFFFAOYSA-N                                                                                                         
A1A53 SMILES_CANONICAL CACTVS               3.385 "Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(nc3)C(F)(F)F)C4CC4"                                                                                  
A1A53 SMILES           CACTVS               3.385 "Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(nc3)C(F)(F)F)C4CC4"                                                                                  
A1A53 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(nc3)C(F)(F)F)C4CC4"                                                                                
A1A53 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(nc3)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 
A1A53 "SYSTEMATIC NAME" ACDLabs              14.52 "6-cyclopropyl-2,4-dimethyl-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one" 
A1A53 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-cyclopropyl-2,4-dimethyl-3-[[6-(trifluoromethyl)pyridin-3-yl]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 
A1A53 "Create component" 2024-09-10 RCSB 
A1A53 "Initial release"  2025-01-01 RCSB 
# 
