data_A1A59
# 
_chem_comp.id                                    A1A59 
_chem_comp.name                                  "3-[(7-azaspiro[3.5]nonan-7-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                               "C21 H30 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-11 
_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                        354.489 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A59 
_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        9DKY 
_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 
A1A59 C01  C1  C 0 1 N N N N N N 21.403 -13.500 14.374 6.247  -0.887 0.196  C01  A1A59 1  
A1A59 C02  C2  C 0 1 N N N N N N 21.690 -12.330 15.341 5.144  -0.914 1.256  C02  A1A59 2  
A1A59 C04  C3  C 0 1 N N N N N N 24.077 -11.509 15.119 3.057  -1.391 0.091  C04  A1A59 3  
A1A59 C05  C4  C 0 1 N N N N N N 25.528 -11.559 15.547 1.886  -1.077 -0.477 C05  A1A59 4  
A1A59 C06  C5  C 0 1 N N N N N N 26.573 -10.639 14.873 1.023  -2.151 -1.086 C06  A1A59 5  
A1A59 C07  C6  C 0 1 N N N N N N 26.136 -10.209 13.469 -0.207 -2.602 -0.296 C07  A1A59 6  
A1A59 C08  C7  C 0 1 N N N N N N 27.584 -10.637 13.719 1.013  -3.521 -0.404 C08  A1A59 7  
A1A59 C09  C8  C 0 1 Y N N N N N 25.963 -12.523 16.650 1.454  0.322  -0.499 C09  A1A59 8  
A1A59 C10  C9  C 0 1 Y N N N N N 27.220 -12.804 17.268 0.379  1.037  -0.958 C10  A1A59 9  
A1A59 C11  C10 C 0 1 N N N N N N 28.622 -12.158 16.966 -0.828 0.485  -1.672 C11  A1A59 10 
A1A59 C13  C11 C 0 1 N N N N N N 29.807 -10.395 16.502 -2.833 -0.827 -1.325 C13  A1A59 11 
A1A59 C14  C12 C 0 1 N N N N N N 30.646 -9.295  17.204 -3.711 -1.472 -0.248 C14  A1A59 12 
A1A59 C15  C13 C 0 1 N N N N N N 30.764 -9.392  18.644 -4.311 -0.374 0.629  C15  A1A59 13 
A1A59 C16  C14 C 0 1 N N N N N N 30.496 -8.062  19.364 -5.304 -0.897 1.674  C16  A1A59 14 
A1A59 C17  C15 C 0 1 N N N N N N 31.975 -7.976  19.764 -6.162 0.341  1.358  C17  A1A59 15 
A1A59 C18  C16 C 0 1 N N N N N N 32.224 -9.347  19.122 -5.487 0.360  -0.025 C18  A1A59 16 
A1A59 C19  C17 C 0 1 N N N N N N 30.165 -10.595 19.155 -3.251 0.562  1.208  C19  A1A59 17 
A1A59 C20  C18 C 0 1 N N N N N N 28.721 -10.723 18.641 -2.394 1.114  0.064  C20  A1A59 18 
A1A59 C22  C19 C 0 1 N N N N N N 28.025 -14.350 19.064 -0.308 3.427  -0.970 C22  A1A59 19 
A1A59 C24  C20 C 0 1 Y N N N N N 25.019 -13.349 17.256 2.338  1.331  0.112  C24  A1A59 20 
A1A59 C25  C21 C 0 1 N N N N N N 23.518 -13.305 16.820 3.594  0.857  0.703  C25  A1A59 21 
A1A59 N03  N1  N 0 1 N N N N N N 23.098 -12.377 15.759 3.885  -0.458 0.662  N03  A1A59 22 
A1A59 N12  N2  N 0 1 N N N N N N 28.688 -10.963 17.224 -1.801 -0.002 -0.685 N12  A1A59 23 
A1A59 N21  N3  N 0 1 Y N N N N N 27.005 -13.757 18.189 0.608  2.330  -0.649 N21  A1A59 24 
A1A59 N23  N4  N 0 1 Y N N N N N 25.669 -14.094 18.186 1.730  2.483  -0.038 N23  A1A59 25 
A1A59 O26  O1  O 0 1 N N N N N N 22.718 -14.013 17.339 4.366  1.643  1.222  O26  A1A59 26 
A1A59 H013 H1  H 0 0 N N N N N N 20.349 -13.467 14.060 7.184  -1.225 0.637  H013 A1A59 27 
A1A59 H012 H2  H 0 0 N N N N N N 22.052 -13.413 13.490 5.975  -1.546 -0.629 H012 A1A59 28 
A1A59 H011 H3  H 0 0 N N N N N N 21.604 -14.454 14.883 6.368  0.130  -0.177 H011 A1A59 29 
A1A59 H021 H4  H 0 0 N N N N N N 21.490 -11.376 14.832 5.023  -1.931 1.629  H021 A1A59 30 
A1A59 H022 H5  H 0 0 N N N N N N 21.041 -12.417 16.225 5.416  -0.254 2.080  H022 A1A59 31 
A1A59 H041 H6  H 0 0 N N N N N N 23.767 -10.829 14.339 3.362  -2.427 0.105  H041 A1A59 32 
A1A59 H061 H7  H 0 0 N N N N N N 26.729 -9.747  15.498 0.942  -2.129 -2.173 H061 A1A59 33 
A1A59 H072 H8  H 0 0 N N N N N N 25.902 -9.154  13.265 -0.391 -2.122 0.665  H072 A1A59 34 
A1A59 H071 H9  H 0 0 N N N N N N 25.466 -10.853 12.880 -1.096 -2.877 -0.862 H071 A1A59 35 
A1A59 H082 H10 H 0 0 N N N N N N 27.955 -11.589 13.311 0.925  -4.400 -1.042 H082 A1A59 36 
A1A59 H081 H11 H 0 0 N N N N N N 28.390 -9.889  13.696 1.630  -3.645 0.485  H081 A1A59 37 
A1A59 H112 H12 H 0 0 N N N N N N 28.841 -12.293 15.897 -1.285 1.270  -2.275 H112 A1A59 38 
A1A59 H111 H13 H 0 0 N N N N N N 29.381 -12.683 17.565 -0.523 -0.338 -2.318 H111 A1A59 39 
A1A59 H132 H14 H 0 0 N N N N N N 29.410 -9.960  15.573 -2.358 -1.606 -1.921 H132 A1A59 40 
A1A59 H131 H15 H 0 0 N N N N N N 30.491 -11.221 16.257 -3.450 -0.201 -1.970 H131 A1A59 41 
A1A59 H141 H16 H 0 0 N N N N N N 31.661 -9.329  16.783 -4.513 -2.039 -0.722 H141 A1A59 42 
A1A59 H142 H17 H 0 0 N N N N N N 30.185 -8.324  16.971 -3.105 -2.139 0.365  H142 A1A59 43 
A1A59 H162 H18 H 0 0 N N N N N N 30.163 -7.251  18.699 -5.777 -1.839 1.395  H162 A1A59 44 
A1A59 H161 H19 H 0 0 N N N N N N 29.805 -8.144  20.216 -4.907 -0.906 2.689  H161 A1A59 45 
A1A59 H172 H20 H 0 0 N N N N N N 32.146 -7.950  20.850 -7.231 0.133  1.319  H172 A1A59 46 
A1A59 H171 H21 H 0 0 N N N N N N 32.523 -7.150  19.287 -5.921 1.207  1.974  H171 A1A59 47 
A1A59 H181 H22 H 0 0 N N N N N N 32.485 -10.138 19.840 -5.237 1.362  -0.375 H181 A1A59 48 
A1A59 H182 H23 H 0 0 N N N N N N 32.963 -9.333  18.307 -6.010 -0.233 -0.775 H182 A1A59 49 
A1A59 H191 H24 H 0 0 N N N N N N 30.159 -10.560 20.254 -3.738 1.386  1.729  H191 A1A59 50 
A1A59 H192 H25 H 0 0 N N N N N N 30.750 -11.464 18.819 -2.620 0.012  1.905  H192 A1A59 51 
A1A59 H201 H26 H 0 0 N N N N N N 28.180 -9.791  18.859 -3.018 1.708  -0.604 H201 A1A59 52 
A1A59 H202 H27 H 0 0 N N N N N N 28.230 -11.561 19.157 -1.601 1.739  0.473  H202 A1A59 53 
A1A59 H221 H28 H 0 0 N N N N N N 27.557 -15.103 19.715 -1.009 3.567  -0.147 H221 A1A59 54 
A1A59 H222 H29 H 0 0 N N N N N N 28.802 -14.828 18.449 0.261  4.344  -1.122 H222 A1A59 55 
A1A59 H223 H30 H 0 0 N N N N N N 28.480 -13.562 19.683 -0.859 3.186  -1.879 H223 A1A59 56 
# 
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 
A1A59 C07 C08  SING N N 1  
A1A59 C07 C06  SING N N 2  
A1A59 C08 C06  SING N N 3  
A1A59 C01 C02  SING N N 4  
A1A59 C06 C05  SING N N 5  
A1A59 C04 C05  DOUB N N 6  
A1A59 C04 N03  SING N N 7  
A1A59 C02 N03  SING N N 8  
A1A59 C05 C09  SING N N 9  
A1A59 N03 C25  SING N N 10 
A1A59 C13 C14  SING N N 11 
A1A59 C13 N12  SING N N 12 
A1A59 C09 C24  SING Y N 13 
A1A59 C09 C10  DOUB Y N 14 
A1A59 C25 C24  SING N N 15 
A1A59 C25 O26  DOUB N N 16 
A1A59 C11 N12  SING N N 17 
A1A59 C11 C10  SING N N 18 
A1A59 C14 C15  SING N N 19 
A1A59 N12 C20  SING N N 20 
A1A59 C24 N23  DOUB Y N 21 
A1A59 C10 N21  SING Y N 22 
A1A59 N23 N21  SING Y N 23 
A1A59 N21 C22  SING N N 24 
A1A59 C20 C19  SING N N 25 
A1A59 C15 C18  SING N N 26 
A1A59 C15 C19  SING N N 27 
A1A59 C15 C16  SING N N 28 
A1A59 C18 C17  SING N N 29 
A1A59 C16 C17  SING N N 30 
A1A59 C01 H013 SING N N 31 
A1A59 C01 H012 SING N N 32 
A1A59 C01 H011 SING N N 33 
A1A59 C02 H021 SING N N 34 
A1A59 C02 H022 SING N N 35 
A1A59 C04 H041 SING N N 36 
A1A59 C06 H061 SING N N 37 
A1A59 C07 H072 SING N N 38 
A1A59 C07 H071 SING N N 39 
A1A59 C08 H082 SING N N 40 
A1A59 C08 H081 SING N N 41 
A1A59 C11 H112 SING N N 42 
A1A59 C11 H111 SING N N 43 
A1A59 C13 H132 SING N N 44 
A1A59 C13 H131 SING N N 45 
A1A59 C14 H141 SING N N 46 
A1A59 C14 H142 SING N N 47 
A1A59 C16 H162 SING N N 48 
A1A59 C16 H161 SING N N 49 
A1A59 C17 H172 SING N N 50 
A1A59 C17 H171 SING N N 51 
A1A59 C18 H181 SING N N 52 
A1A59 C18 H182 SING N N 53 
A1A59 C19 H191 SING N N 54 
A1A59 C19 H192 SING N N 55 
A1A59 C20 H201 SING N N 56 
A1A59 C20 H202 SING N N 57 
A1A59 C22 H221 SING N N 58 
A1A59 C22 H222 SING N N 59 
A1A59 C22 H223 SING N N 60 
# 
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 
A1A59 SMILES           ACDLabs              14.52 "CCN1C=C(c2c(CN3CCC4(CCC4)CC3)n(C)nc2C1=O)C1CC1"                                                                                  
A1A59 InChI            InChI                1.06  "InChI=1S/C21H30N4O/c1-3-25-13-16(15-5-6-15)18-17(23(2)22-19(18)20(25)26)14-24-11-9-21(10-12-24)7-4-8-21/h13,15H,3-12,14H2,1-2H3" 
A1A59 InChIKey         InChI                1.06  ASAIHTZSRMFCDC-UHFFFAOYSA-N                                                                                                       
A1A59 SMILES_CANONICAL CACTVS               3.385 "CCN1C=C(C2CC2)c3c(CN4CCC5(CCC5)CC4)n(C)nc3C1=O"                                                                                  
A1A59 SMILES           CACTVS               3.385 "CCN1C=C(C2CC2)c3c(CN4CCC5(CCC5)CC4)n(C)nc3C1=O"                                                                                  
A1A59 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C=C(c2c(n(nc2C1=O)C)CN3CCC4(CCC4)CC3)C5CC5"                                                                                  
A1A59 SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C=C(c2c(n(nc2C1=O)C)CN3CCC4(CCC4)CC3)C5CC5"                                                                                  
# 
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 
A1A59 "SYSTEMATIC NAME" ACDLabs              14.52 "3-[(7-azaspiro[3.5]nonan-7-yl)methyl]-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one" 
A1A59 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(7-azaspiro[3.5]nonan-7-ylmethyl)-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 
A1A59 "Create component" 2024-09-11 RCSB 
A1A59 "Initial release"  2025-01-01 RCSB 
# 
