data_A1A7P
# 
_chem_comp.id                                    A1A7P 
_chem_comp.name                                  "1-{[(5P)-5-(3-fluoropyridin-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 F N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_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                        273.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7P 
_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        7HHT 
_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 
A1A7P N2  N1  N 0 1 N N N N N N -45.976 -29.920 3.374  -0.867 0.528  0.274  N2  A1A7P 1  
A1A7P C3  C1  C 0 1 N N N N N N -43.043 -29.885 1.005  -4.454 0.623  1.324  C3  A1A7P 2  
A1A7P C6  C2  C 0 1 Y N N N N N -44.379 -29.235 6.523  -0.662 -2.991 -0.271 C6  A1A7P 3  
A1A7P C9  C3  C 0 1 Y N N N N N -48.401 -29.372 5.150  1.954  0.250  -0.206 C9  A1A7P 4  
A1A7P C12 C4  C 0 1 Y N N N N N -50.235 -28.802 3.623  4.000  1.255  0.536  C12 A1A7P 5  
A1A7P C1  C5  C 0 1 N N N N N N -44.131 -31.398 2.643  -3.096 0.727  -0.669 C1  A1A7P 6  
A1A7P C10 C6  C 0 1 Y N N N N N -50.622 -30.031 5.660  2.450  2.401  -0.881 C10 A1A7P 7  
A1A7P C11 C7  C 0 1 Y N N N N N -51.087 -29.434 4.486  3.644  2.387  -0.183 C11 A1A7P 8  
A1A7P C13 C8  C 0 1 Y N N N N N -48.881 -28.756 3.952  3.141  0.168  0.525  C13 A1A7P 9  
A1A7P C2  C9  C 0 1 N N N N N N -42.931 -31.281 1.661  -4.516 0.935  -0.189 C2  A1A7P 10 
A1A7P C4  C10 C 0 1 N N N N N N -44.230 -29.169 1.691  -2.969 0.905  1.644  C4  A1A7P 11 
A1A7P C5  C11 C 0 1 Y N N N N N -45.850 -29.593 4.727  -0.353 -0.728 0.010  C5  A1A7P 12 
A1A7P C7  C12 C 0 1 Y N N N N N -46.689 -29.029 6.892  1.485  -2.191 -0.494 C7  A1A7P 13 
A1A7P C8  C13 C 0 1 Y N N N N N -46.966 -29.332 5.552  1.023  -0.904 -0.229 C8  A1A7P 14 
A1A7P F1  F1  F 0 1 N N N N N N -48.045 -28.115 3.086  3.448  -0.955 1.211  F1  A1A7P 15 
A1A7P N1  N2  N 0 1 N N N N N N -44.864 -30.185 2.626  -2.252 0.710  0.378  N1  A1A7P 16 
A1A7P N3  N3  N 0 1 Y N N N N N -44.565 -29.531 5.195  -1.148 -1.792 -0.021 N3  A1A7P 17 
A1A7P N4  N4  N 0 1 Y N N N N N -45.433 -28.984 7.366  0.621  -3.195 -0.500 N4  A1A7P 18 
A1A7P N5  N5  N 0 1 Y N N N N N -49.285 -29.997 5.989  1.650  1.354  -0.876 N5  A1A7P 19 
A1A7P O1  O1  O 0 1 N N N N N N -44.444 -32.377 3.318  -2.766 0.595  -1.828 O1  A1A7P 20 
A1A7P H7  H1  H 0 1 N N N N N N -46.443 -29.153 2.934  -0.269 1.282  0.391  H7  A1A7P 21 
A1A7P H4  H2  H 0 1 N N N N N N -42.115 -29.316 1.162  -5.108 1.291  1.887  H4  A1A7P 22 
A1A7P H3  H3  H 0 1 N N N N N N -43.233 -29.987 -0.074 -4.704 -0.420 1.518  H3  A1A7P 23 
A1A7P H8  H4  H 0 1 N N N N N N -43.374 -29.199 6.916  -1.335 -3.836 -0.285 H8  A1A7P 24 
A1A7P H12 H5  H 0 1 N N N N N N -50.601 -28.351 2.712  4.926  1.222  1.091  H12 A1A7P 25 
A1A7P H10 H6  H 0 1 N N N N N N -51.320 -30.526 6.319  2.169  3.283  -1.437 H10 A1A7P 26 
A1A7P H11 H7  H 0 1 N N N N N N -52.141 -29.472 4.255  4.292  3.251  -0.195 H11 A1A7P 27 
A1A7P H1  H8  H 0 1 N N N N N N -42.988 -32.068 0.894  -5.193 0.245  -0.693 H1  A1A7P 28 
A1A7P H2  H9  H 0 1 N N N N N N -41.981 -31.370 2.208  -4.827 1.966  -0.354 H2  A1A7P 29 
A1A7P H6  H10 H 0 1 N N N N N N -43.871 -28.300 2.261  -2.846 1.931  1.992  H6  A1A7P 30 
A1A7P H5  H11 H 0 1 N N N N N N -44.960 -28.838 0.938  -2.605 0.205  2.395  H5  A1A7P 31 
A1A7P H9  H12 H 0 1 N N N N N N -47.510 -28.826 7.564  2.533  -2.370 -0.683 H9  A1A7P 32 
# 
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 
A1A7P C3  C2  SING N N 1  
A1A7P C3  C4  SING N N 2  
A1A7P C2  C1  SING N N 3  
A1A7P C4  N1  SING N N 4  
A1A7P N1  C1  SING N N 5  
A1A7P N1  N2  SING N N 6  
A1A7P C1  O1  DOUB N N 7  
A1A7P F1  C13 SING N N 8  
A1A7P N2  C5  SING N N 9  
A1A7P C12 C13 DOUB Y N 10 
A1A7P C12 C11 SING Y N 11 
A1A7P C13 C9  SING Y N 12 
A1A7P C11 C10 DOUB Y N 13 
A1A7P C5  N3  DOUB Y N 14 
A1A7P C5  C8  SING Y N 15 
A1A7P C9  C8  SING N N 16 
A1A7P C9  N5  DOUB Y N 17 
A1A7P N3  C6  SING Y N 18 
A1A7P C8  C7  DOUB Y N 19 
A1A7P C10 N5  SING Y N 20 
A1A7P C6  N4  DOUB Y N 21 
A1A7P C7  N4  SING Y N 22 
A1A7P N2  H7  SING N N 23 
A1A7P C3  H4  SING N N 24 
A1A7P C3  H3  SING N N 25 
A1A7P C6  H8  SING N N 26 
A1A7P C12 H12 SING N N 27 
A1A7P C10 H10 SING N N 28 
A1A7P C11 H11 SING N N 29 
A1A7P C2  H1  SING N N 30 
A1A7P C2  H2  SING N N 31 
A1A7P C4  H6  SING N N 32 
A1A7P C4  H5  SING N N 33 
A1A7P C7  H9  SING N N 34 
# 
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 
A1A7P SMILES           ACDLabs              14.52   Fc1cccnc1c1cncnc1NN1CCCC1=O                                                                                        
A1A7P InChI            InChI                1.06    "InChI=1S/C13H12FN5O/c14-10-3-1-5-16-12(10)9-7-15-8-17-13(9)18-19-6-2-4-11(19)20/h1,3,5,7-8H,2,4,6H2,(H,15,17,18)" 
A1A7P InChIKey         InChI                1.06    ICZDIOBXFKCKPL-UHFFFAOYSA-N                                                                                        
A1A7P SMILES_CANONICAL CACTVS               3.385   Fc1cccnc1c2cncnc2NN3CCCC3=O                                                                                        
A1A7P SMILES           CACTVS               3.385   Fc1cccnc1c2cncnc2NN3CCCC3=O                                                                                        
A1A7P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)c2cncnc2NN3CCCC3=O)F"                                                                                  
A1A7P SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)c2cncnc2NN3CCCC3=O)F"                                                                                  
# 
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 
A1A7P "SYSTEMATIC NAME" ACDLabs              14.52   "1-{[(5P)-5-(3-fluoropyridin-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one" 
A1A7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[[5-(3-fluoranylpyridin-2-yl)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 
A1A7P "Create component" 2024-09-17 RCSB 
A1A7P "Initial release"  2025-08-20 RCSB 
# 
