data_A1A7O
# 
_chem_comp.id                                    A1A7O 
_chem_comp.name                                  "1-({6-[(1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        309.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7O 
_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        7HHS 
_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 
A1A7O N2  N1  N 0 1 N N N N N N -45.402 -29.921 3.373  3.366  1.088  -0.395 N2  A1A7O 1  
A1A7O C3  C1  C 0 1 N N N N N N -42.535 -29.615 0.861  6.634  -0.206 0.880  C3  A1A7O 2  
A1A7O C6  C2  C 0 1 Y N N N N N -46.640 -29.752 5.555  0.978  1.418  -0.474 C6  A1A7O 3  
A1A7O C9  C3  C 0 1 Y N N N N N -49.512 -30.901 6.577  -3.760 1.968  0.041  C9  A1A7O 4  
A1A7O C12 C4  C 0 1 Y N N N N N -52.877 -28.602 7.809  -4.714 -2.121 -0.169 C12 A1A7O 5  
A1A7O C14 C5  C 0 1 Y N N N N N -50.180 -28.965 7.929  -2.888 -0.238 -0.374 C14 A1A7O 6  
A1A7O C1  C6  C 0 1 N N N N N N -43.444 -31.235 2.427  4.846  -0.823 -0.621 C1  A1A7O 7  
A1A7O C10 C7  C 0 1 Y N N N N N -50.820 -31.143 6.205  -5.008 1.462  0.259  C10 A1A7O 8  
A1A7O C11 C8  C 0 1 Y N N N N N -51.814 -30.278 6.710  -5.232 0.090  0.168  C11 A1A7O 9  
A1A7O C13 C9  C 0 1 Y N N N N N -51.535 -29.177 7.575  -4.163 -0.770 -0.152 C13 A1A7O 10 
A1A7O C15 C10 C 0 1 Y N N N N N -44.276 -29.476 6.796  0.669  -0.899 0.847  C15 A1A7O 11 
A1A7O C2  C11 C 0 1 N N N N N N -42.331 -31.029 1.401  6.081  -1.386 0.047  C2  A1A7O 12 
A1A7O C4  C12 C 0 1 N N N N N N -43.788 -29.032 1.568  5.363  0.643  1.105  C4  A1A7O 13 
A1A7O C5  C13 C 0 1 Y N N N N N -45.421 -29.765 4.790  2.082  0.661  -0.093 C5  A1A7O 14 
A1A7O C7  C14 C 0 1 Y N N N N N -46.601 -29.593 6.982  -0.289 0.945  -0.148 C7  A1A7O 15 
A1A7O C8  C15 C 0 1 Y N N N N N -49.155 -29.807 7.447  -2.693 1.125  -0.276 C8  A1A7O 16 
A1A7O N1  N2  N 0 1 N N N N N N -44.295 -30.095 2.532  4.469  0.315  -0.012 N1  A1A7O 17 
A1A7O N3  N3  N 0 1 N N N N N N -47.748 -29.567 7.823  -1.421 1.665  -0.501 N3  A1A7O 18 
A1A7O N4  N4  N 0 1 Y N N N N N -53.157 -30.264 6.526  -6.341 -0.702 0.327  N4  A1A7O 19 
A1A7O N5  N5  N 0 1 Y N N N N N -53.832 -29.296 7.153  -5.983 -2.038 0.115  N5  A1A7O 20 
A1A7O N6  N6  N 0 1 Y N N N N N -45.378 -29.455 7.581  -0.400 -0.209 0.508  N6  A1A7O 21 
A1A7O N7  N7  N 0 1 Y N N N N N -44.213 -29.622 5.444  1.887  -0.480 0.565  N7  A1A7O 22 
A1A7O O1  O1  O 0 1 N N N N N N -43.581 -32.267 3.075  4.279  -1.325 -1.568 O1  A1A7O 23 
A1A7O H7  H1  H 0 1 N N N N N N -45.857 -29.102 3.024  3.500  1.920  -0.875 H7  A1A7O 24 
A1A7O H4  H2  H 0 1 N N N N N N -41.654 -28.995 1.084  7.043  -0.555 1.827  H4  A1A7O 25 
A1A7O H3  H3  H 0 1 N N N N N N -42.696 -29.646 -0.227 7.381  0.353  0.316  H3  A1A7O 26 
A1A7O H8  H4  H 0 1 N N N N N N -47.590 -29.862 5.053  1.102  2.350  -1.005 H8  A1A7O 27 
A1A7O H10 H5  H 0 1 N N N N N N -48.733 -31.550 6.205  -3.596 3.033  0.109  H10 A1A7O 28 
A1A7O H13 H6  H 0 1 N N N N N N -53.069 -27.737 8.426  -4.168 -3.028 -0.379 H13 A1A7O 29 
A1A7O H14 H7  H 0 1 N N N N N N -49.926 -28.142 8.581  -2.062 -0.890 -0.618 H14 A1A7O 30 
A1A7O H11 H8  H 0 1 N N N N N N -51.073 -31.965 5.551  -5.824 2.126  0.503  H11 A1A7O 31 
A1A7O H15 H9  H 0 1 N N N N N N -43.330 -29.363 7.305  0.545  -1.831 1.378  H15 A1A7O 32 
A1A7O H1  H10 H 0 1 N N N N N N -42.414 -31.767 0.589  6.810  -1.700 -0.700 H1  A1A7O 33 
A1A7O H2  H11 H 0 1 N N N N N N -41.345 -31.120 1.879  5.817  -2.220 0.697  H2  A1A7O 34 
A1A7O H6  H12 H 0 1 N N N N N N -43.519 -28.120 2.120  4.895  0.376  2.053  H6  A1A7O 35 
A1A7O H5  H13 H 0 1 N N N N N N -44.564 -28.796 0.825  5.610  1.704  1.091  H5  A1A7O 36 
A1A7O H9  H14 H 0 1 N N N N N N -47.581 -29.361 8.787  -1.332 2.543  -0.904 H9  A1A7O 37 
A1A7O H12 H15 H 0 1 N N N N N N -53.618 -30.941 5.952  -7.230 -0.387 0.552  H12 A1A7O 38 
# 
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 
A1A7O C3  C2  SING N N 1  
A1A7O C3  C4  SING N N 2  
A1A7O C2  C1  SING N N 3  
A1A7O C4  N1  SING N N 4  
A1A7O C1  N1  SING N N 5  
A1A7O C1  O1  DOUB N N 6  
A1A7O N1  N2  SING N N 7  
A1A7O N2  C5  SING N N 8  
A1A7O C5  N7  DOUB Y N 9  
A1A7O C5  C6  SING Y N 10 
A1A7O N7  C15 SING Y N 11 
A1A7O C6  C7  DOUB Y N 12 
A1A7O C10 C9  DOUB Y N 13 
A1A7O C10 C11 SING Y N 14 
A1A7O N4  C11 SING Y N 15 
A1A7O N4  N5  SING Y N 16 
A1A7O C9  C8  SING Y N 17 
A1A7O C11 C13 DOUB Y N 18 
A1A7O C15 N6  DOUB Y N 19 
A1A7O C7  N6  SING Y N 20 
A1A7O C7  N3  SING N N 21 
A1A7O N5  C12 DOUB Y N 22 
A1A7O C8  N3  SING N N 23 
A1A7O C8  C14 DOUB Y N 24 
A1A7O C13 C12 SING Y N 25 
A1A7O C13 C14 SING Y N 26 
A1A7O N2  H7  SING N N 27 
A1A7O C3  H4  SING N N 28 
A1A7O C3  H3  SING N N 29 
A1A7O C6  H8  SING N N 30 
A1A7O C9  H10 SING N N 31 
A1A7O C12 H13 SING N N 32 
A1A7O C14 H14 SING N N 33 
A1A7O C10 H11 SING N N 34 
A1A7O C15 H15 SING N N 35 
A1A7O C2  H1  SING N N 36 
A1A7O C2  H2  SING N N 37 
A1A7O C4  H6  SING N N 38 
A1A7O C4  H5  SING N N 39 
A1A7O N3  H9  SING N N 40 
A1A7O N4  H12 SING N N 41 
# 
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 
A1A7O SMILES           ACDLabs              14.52   "O=C1CCCN1Nc1cc(ncn1)Nc1cc2cn[NH]c2cc1"                                                                                                   
A1A7O InChI            InChI                1.06    "InChI=1S/C15H15N7O/c23-15-2-1-5-22(15)21-14-7-13(16-9-17-14)19-11-3-4-12-10(6-11)8-18-20-12/h3-4,6-9H,1-2,5H2,(H,18,20)(H2,16,17,19,21)" 
A1A7O InChIKey         InChI                1.06    IBRWQZLZGHZPSQ-UHFFFAOYSA-N                                                                                                               
A1A7O SMILES_CANONICAL CACTVS               3.385   "O=C1CCCN1Nc2cc(Nc3ccc4[nH]ncc4c3)ncn2"                                                                                                   
A1A7O SMILES           CACTVS               3.385   "O=C1CCCN1Nc2cc(Nc3ccc4[nH]ncc4c3)ncn2"                                                                                                   
A1A7O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1Nc3cc(ncn3)NN4CCCC4=O)cn[nH]2"                                                                                                 
A1A7O SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1Nc3cc(ncn3)NN4CCCC4=O)cn[nH]2"                                                                                                 
# 
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 
A1A7O "SYSTEMATIC NAME" ACDLabs              14.52   "1-({6-[(1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)pyrrolidin-2-one"  
A1A7O "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[[6-(1~{H}-indazol-5-ylamino)pyrimidin-4-yl]amino]pyrrolidin-2-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 
A1A7O "Create component" 2024-09-17 RCSB 
A1A7O "Initial release"  2025-08-20 RCSB 
# 
