data_A1A7I
# 
_chem_comp.id                                    A1A7I 
_chem_comp.name                                  "(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 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                        321.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7I 
_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        7HHY 
_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 
A1A7I N2  N1  N 0 1 Y N N N N N -45.367 -29.253 7.136  2.995  0.285  2.367  N2  A1A7I 1  
A1A7I C3  C1  C 0 1 Y N N N N N -48.128 -29.875 4.928  2.830  -0.824 -1.006 C3  A1A7I 2  
A1A7I C6  C2  C 0 1 Y N N N N N -44.283 -29.423 6.395  1.836  0.857  2.610  C6  A1A7I 3  
A1A7I C9  C3  C 0 1 N N N N N N -42.309 -31.480 1.053  -2.768 2.926  -0.142 C9  A1A7I 4  
A1A7I C12 C4  C 0 1 Y N N N N N -44.663 -28.436 0.763  -2.508 -0.694 0.377  C12 A1A7I 5  
A1A7I C14 C5  C 0 1 Y N N N N N -46.810 -28.027 -0.374 -2.830 -2.442 -1.228 C14 A1A7I 6  
A1A7I C17 C6  C 0 1 Y N N N N N -44.476 -27.052 0.759  -2.728 -1.595 1.402  C17 A1A7I 7  
A1A7I C1  C7  C 0 1 N N N N N N -48.502 -29.335 2.493  2.352  0.252  -3.188 C1  A1A7I 8  
A1A7I C10 C8  C 0 1 N N N N N N -42.589 -30.105 0.436  -3.437 1.631  0.375  C10 A1A7I 9  
A1A7I C11 C9  C 0 1 N N S N N N -43.589 -29.361 1.413  -2.209 0.748  0.693  C11 A1A7I 10 
A1A7I C13 C10 C 0 1 Y N N N N N -45.865 -28.899 0.188  -2.556 -1.118 -0.938 C13 A1A7I 11 
A1A7I C15 C11 C 0 1 Y N N N N N -46.585 -26.649 -0.370 -3.055 -3.342 -0.203 C15 A1A7I 12 
A1A7I C16 C12 C 0 1 Y N N N N N -45.407 -26.171 0.207  -3.002 -2.919 1.112  C16 A1A7I 13 
A1A7I C18 C13 C 0 1 Y N N N N N -46.681 -29.795 5.089  2.265  -0.175 0.175  C18 A1A7I 14 
A1A7I C2  C14 C 0 1 N N N N N N -48.920 -30.183 3.718  2.153  -1.006 -2.341 C2  A1A7I 15 
A1A7I C4  C15 C 0 1 Y N N N N N -48.718 -29.568 6.154  4.067  -1.228 -0.674 C4  A1A7I 16 
A1A7I C5  C16 C 0 1 Y N N N N N -46.520 -29.445 6.464  3.256  -0.243 1.172  C5  A1A7I 17 
A1A7I C7  C17 C 0 1 Y N N N N N -45.408 -29.948 4.403  1.044  0.445  0.482  C7  A1A7I 18 
A1A7I C8  C18 C 0 1 N N N N N N -43.455 -31.694 2.030  -1.419 2.470  -0.651 C8  A1A7I 19 
A1A7I N1  N2  N 0 1 Y N N N N N -47.731 -29.311 7.083  4.333  -0.886 0.627  N1  A1A7I 20 
A1A7I N3  N3  N 0 1 Y N N N N N -44.236 -29.758 5.072  0.878  0.942  1.704  N3  A1A7I 21 
A1A7I N4  N4  N 0 1 N N N N N N -45.296 -30.295 3.052  0.039  0.537  -0.464 N4  A1A7I 22 
A1A7I N5  N5  N 0 1 N N N N N N -44.185 -30.487 2.231  -1.134 1.246  -0.173 N5  A1A7I 23 
A1A7I O1  O1  O 0 1 N N N N N N -43.711 -32.756 2.563  -0.700 3.114  -1.385 O1  A1A7I 24 
A1A7I H9  H1  H 0 1 N N N N N N -43.334 -29.281 6.890  1.659  1.274  3.590  H9  A1A7I 25 
A1A7I H12 H2  H 0 1 N N N N N N -42.306 -32.261 0.279  -3.355 3.361  -0.951 H12 A1A7I 26 
A1A7I H11 H3  H 0 1 N N N N N N -41.343 -31.482 1.579  -2.647 3.644  0.669  H11 A1A7I 27 
A1A7I H16 H4  H 0 1 N N N N N N -47.715 -28.423 -0.811 -2.871 -2.772 -2.255 H16 A1A7I 28 
A1A7I H19 H5  H 0 1 N N N N N N -43.577 -26.648 1.200  -2.687 -1.265 2.430  H19 A1A7I 29 
A1A7I H4  H6  H 0 1 N N N N N N -49.124 -29.608 1.628  3.418  0.422  -3.341 H4  A1A7I 30 
A1A7I H3  H7  H 0 1 N N N N N N -48.640 -28.268 2.721  1.863  0.120  -4.154 H3  A1A7I 31 
A1A7I H2  H8  H 0 1 N N N N N N -47.444 -29.526 2.259  1.918  1.109  -2.674 H2  A1A7I 32 
A1A7I H13 H9  H 0 1 N N N N N N -41.654 -29.533 0.344  -4.021 1.825  1.274  H13 A1A7I 33 
A1A7I H14 H10 H 0 1 N N N N N N -43.047 -30.222 -0.558 -4.054 1.175  -0.399 H14 A1A7I 34 
A1A7I H1  H11 H 0 1 N N N N N N -42.981 -28.738 2.086  -1.930 0.854  1.742  H1  A1A7I 35 
A1A7I H15 H12 H 0 1 N N N N N N -46.065 -29.960 0.180  -2.379 -0.415 -1.739 H15 A1A7I 36 
A1A7I H17 H13 H 0 1 N N N N N N -47.305 -25.970 -0.803 -3.270 -4.376 -0.430 H17 A1A7I 37 
A1A7I H18 H14 H 0 1 N N N N N N -45.214 -25.109 0.226  -3.178 -3.622 1.913  H18 A1A7I 38 
A1A7I H6  H15 H 0 1 N N N N N N -49.981 -29.989 3.934  2.588  -1.863 -2.855 H6  A1A7I 39 
A1A7I H5  H16 H 0 1 N N N N N N -48.785 -31.246 3.471  1.088  -1.176 -2.188 H5  A1A7I 40 
A1A7I H7  H17 H 0 1 N N N N N N -49.780 -29.536 6.346  4.749  -1.745 -1.332 H7  A1A7I 41 
A1A7I H8  H18 H 0 1 N N N N N N -47.876 -29.069 8.042  5.164  -1.072 1.092  H8  A1A7I 42 
A1A7I H10 H19 H 0 1 N N N N N N -45.817 -29.583 2.582  0.146  0.111  -1.329 H10 A1A7I 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 
A1A7I C14 C15 DOUB Y N 1  
A1A7I C14 C13 SING Y N 2  
A1A7I C15 C16 SING Y N 3  
A1A7I C13 C12 DOUB Y N 4  
A1A7I C16 C17 DOUB Y N 5  
A1A7I C10 C9  SING N N 6  
A1A7I C10 C11 SING N N 7  
A1A7I C17 C12 SING Y N 8  
A1A7I C12 C11 SING N N 9  
A1A7I C9  C8  SING N N 10 
A1A7I C11 N5  SING N N 11 
A1A7I C8  N5  SING N N 12 
A1A7I C8  O1  DOUB N N 13 
A1A7I N5  N4  SING N N 14 
A1A7I C1  C2  SING N N 15 
A1A7I N4  C7  SING N N 16 
A1A7I C2  C3  SING N N 17 
A1A7I C7  N3  DOUB Y N 18 
A1A7I C7  C18 SING Y N 19 
A1A7I C3  C18 SING Y N 20 
A1A7I C3  C4  DOUB Y N 21 
A1A7I N3  C6  SING Y N 22 
A1A7I C18 C5  DOUB Y N 23 
A1A7I C4  N1  SING Y N 24 
A1A7I C6  N2  DOUB Y N 25 
A1A7I C5  N1  SING Y N 26 
A1A7I C5  N2  SING Y N 27 
A1A7I C6  H9  SING N N 28 
A1A7I C9  H12 SING N N 29 
A1A7I C9  H11 SING N N 30 
A1A7I C14 H16 SING N N 31 
A1A7I C17 H19 SING N N 32 
A1A7I C1  H4  SING N N 33 
A1A7I C1  H3  SING N N 34 
A1A7I C1  H2  SING N N 35 
A1A7I C10 H13 SING N N 36 
A1A7I C10 H14 SING N N 37 
A1A7I C11 H1  SING N N 38 
A1A7I C13 H15 SING N N 39 
A1A7I C15 H17 SING N N 40 
A1A7I C16 H18 SING N N 41 
A1A7I C2  H6  SING N N 42 
A1A7I C2  H5  SING N N 43 
A1A7I C4  H7  SING N N 44 
A1A7I N1  H8  SING N N 45 
A1A7I N4  H10 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 
A1A7I SMILES           ACDLabs              14.52   "CCc1c[NH]c2ncnc(NN3C(=O)CCC3c3ccccc3)c12"                                                                                                              
A1A7I InChI            InChI                1.06    "InChI=1S/C18H19N5O/c1-2-12-10-19-17-16(12)18(21-11-20-17)22-23-14(8-9-15(23)24)13-6-4-3-5-7-13/h3-7,10-11,14H,2,8-9H2,1H3,(H2,19,20,21,22)/t14-/m0/s1" 
A1A7I InChIKey         InChI                1.06    DOLBQBAKFIZHHP-AWEZNQCLSA-N                                                                                                                             
A1A7I SMILES_CANONICAL CACTVS               3.385   "CCc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12"                                                                                                         
A1A7I SMILES           CACTVS               3.385   "CCc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c12"                                                                                                           
A1A7I SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1c[nH]c2c1c(ncn2)NN3[C@@H](CCC3=O)c4ccccc4"                                                                                                         
A1A7I SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1c[nH]c2c1c(ncn2)NN3C(CCC3=O)c4ccccc4"                                                                                                              
# 
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 
A1A7I "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one"        
A1A7I "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-1-[(5-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenyl-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 
A1A7I "Create component" 2024-09-17 RCSB 
A1A7I "Initial release"  2025-08-20 RCSB 
# 
