data_A1A7G
# 
_chem_comp.id                                    A1A7G 
_chem_comp.name                                  "(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 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                        259.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7G 
_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        7HI0 
_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 
A1A7G N2  N1  N 0 1 Y N N N N N -45.117 -29.300 7.024  2.250  -2.358 0.608  N2  A1A7G 1  
A1A7G C3  C1  C 0 1 Y N N N N N -47.844 -29.478 4.681  2.553  1.038  -0.399 C3  A1A7G 2  
A1A7G C6  C2  C 0 1 Y N N N N N -44.051 -29.611 6.275  0.957  -2.588 0.696  C6  A1A7G 3  
A1A7G C9  C3  C 0 1 N N N N N N -42.365 -32.099 1.524  -4.037 -0.668 -0.532 C9  A1A7G 4  
A1A7G C12 C4  C 0 1 N N N N N N -43.272 -28.455 1.461  -3.178 2.117  0.825  C12 A1A7G 5  
A1A7G C1  C5  C 0 1 N N N N N N -48.717 -31.188 3.039  1.732  3.209  0.473  C1  A1A7G 6  
A1A7G C10 C6  C 0 1 N N N N N N -42.162 -30.700 0.911  -4.018 -0.258 0.959  C10 A1A7G 7  
A1A7G C11 C7  C 0 1 N N S N N N -43.485 -29.949 1.141  -2.773 0.654  1.019  C11 A1A7G 8  
A1A7G C13 C8  C 0 1 Y N N N N N -46.440 -29.615 4.937  1.772  -0.144 -0.038 C13 A1A7G 9  
A1A7G C2  C9  C 0 1 N N N N N N -48.579 -29.695 3.420  2.010  2.388  -0.788 C2  A1A7G 10 
A1A7G C4  C10 C 0 1 Y N N N N N -48.463 -29.123 5.890  3.847  0.688  -0.317 C4  A1A7G 11 
A1A7G C5  C11 C 0 1 Y N N N N N -46.264 -29.320 6.307  2.704  -1.159 0.247  C5  A1A7G 12 
A1A7G C7  C12 C 0 1 Y N N N N N -45.223 -29.920 4.298  0.404  -0.437 0.070  C7  A1A7G 13 
A1A7G C8  C13 C 0 1 N N N N N N -43.531 -31.931 2.481  -2.598 -0.525 -0.974 C8  A1A7G 14 
A1A7G N1  N2  N 0 1 Y N N N N N -47.506 -29.018 6.904  3.950  -0.624 0.069  N1  A1A7G 15 
A1A7G N3  N3  N 0 1 Y N N N N N -44.039 -29.922 4.950  0.049  -1.665 0.438  N3  A1A7G 16 
A1A7G N4  N4  N 0 1 N N N N N N -45.205 -30.239 2.934  -0.551 0.527  -0.199 N4  A1A7G 17 
A1A7G N5  N5  N 0 1 N N N N N N -44.130 -30.667 2.250  -1.912 0.215  -0.085 N5  A1A7G 18 
A1A7G O1  O1  O 0 1 N N N N N N -43.920 -32.707 3.322  -2.130 -1.008 -1.983 O1  A1A7G 19 
A1A7G H9  H1  H 0 1 N N N N N N -43.095 -29.615 6.778  0.626  -3.572 0.991  H9  A1A7G 20 
A1A7G H11 H2  H 0 1 N N N N N N -42.607 -32.834 0.742  -4.369 -1.701 -0.639 H11 A1A7G 21 
A1A7G H12 H3  H 0 1 N N N N N N -41.462 -32.421 2.064  -4.681 -0.000 -1.105 H12 A1A7G 22 
A1A7G H16 H4  H 0 1 N N N N N N -44.247 -27.970 1.615  -3.872 2.409  1.613  H16 A1A7G 23 
A1A7G H15 H5  H 0 1 N N N N N N -42.666 -28.358 2.374  -2.291 2.749  0.870  H15 A1A7G 24 
A1A7G H17 H6  H 0 1 N N N N N N -42.751 -27.971 0.622  -3.660 2.235  -0.145 H17 A1A7G 25 
A1A7G H3  H7  H 0 1 N N N N N N -49.272 -31.276 2.094  1.000  2.688  1.091  H3  A1A7G 26 
A1A7G H4  H8  H 0 1 N N N N N N -47.717 -31.630 2.919  2.657  3.337  1.034  H4  A1A7G 27 
A1A7G H2  H9  H 0 1 N N N N N N -49.260 -31.720 3.834  1.339  4.186  0.191  H2  A1A7G 28 
A1A7G H14 H10 H 0 1 N N N N N N -41.948 -30.780 -0.165 -4.920 0.295  1.223  H14 A1A7G 29 
A1A7G H13 H11 H 0 1 N N N N N N -41.333 -30.179 1.412  -3.895 -1.130 1.602  H13 A1A7G 30 
A1A7G H1  H12 H 0 1 N N N N N N -44.103 -30.033 0.235  -2.259 0.529  1.972  H1  A1A7G 31 
A1A7G H5  H13 H 0 1 N N N N N N -48.044 -29.177 2.611  2.741  2.909  -1.407 H5  A1A7G 32 
A1A7G H6  H14 H 0 1 N N N N N N -49.587 -29.267 3.526  1.084  2.260  -1.350 H6  A1A7G 33 
A1A7G H7  H15 H 0 1 N N N N N N -49.522 -28.956 6.018  4.681  1.342  -0.523 H7  A1A7G 34 
A1A7G H8  H16 H 0 1 N N N N N N -47.669 -28.777 7.861  4.784  -1.102 0.197  H8  A1A7G 35 
A1A7G H10 H17 H 0 1 N N N N N N -45.505 -29.409 2.464  -0.278 1.418  -0.466 H10 A1A7G 36 
# 
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 
A1A7G C10 C11 SING N N 1  
A1A7G C10 C9  SING N N 2  
A1A7G C11 C12 SING N N 3  
A1A7G C11 N5  SING N N 4  
A1A7G C9  C8  SING N N 5  
A1A7G N5  C8  SING N N 6  
A1A7G N5  N4  SING N N 7  
A1A7G C8  O1  DOUB N N 8  
A1A7G N4  C7  SING N N 9  
A1A7G C1  C2  SING N N 10 
A1A7G C2  C3  SING N N 11 
A1A7G C7  C13 DOUB Y N 12 
A1A7G C7  N3  SING Y N 13 
A1A7G C3  C13 SING Y N 14 
A1A7G C3  C4  DOUB Y N 15 
A1A7G C13 C5  SING Y N 16 
A1A7G N3  C6  DOUB Y N 17 
A1A7G C4  N1  SING Y N 18 
A1A7G C6  N2  SING Y N 19 
A1A7G C5  N1  SING Y N 20 
A1A7G C5  N2  DOUB Y N 21 
A1A7G C6  H9  SING N N 22 
A1A7G C9  H11 SING N N 23 
A1A7G C9  H12 SING N N 24 
A1A7G C12 H16 SING N N 25 
A1A7G C12 H15 SING N N 26 
A1A7G C12 H17 SING N N 27 
A1A7G C1  H3  SING N N 28 
A1A7G C1  H4  SING N N 29 
A1A7G C1  H2  SING N N 30 
A1A7G C10 H14 SING N N 31 
A1A7G C10 H13 SING N N 32 
A1A7G C11 H1  SING N N 33 
A1A7G C2  H5  SING N N 34 
A1A7G C2  H6  SING N N 35 
A1A7G C4  H7  SING N N 36 
A1A7G N1  H8  SING N N 37 
A1A7G N4  H10 SING N N 38 
# 
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 
A1A7G SMILES           ACDLabs              14.52   "CCc1c[NH]c2ncnc(NN3C(=O)CCC3C)c12"                                                                                        
A1A7G InChI            InChI                1.06    "InChI=1S/C13H17N5O/c1-3-9-6-14-12-11(9)13(16-7-15-12)17-18-8(2)4-5-10(18)19/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)/t8-/m0/s1" 
A1A7G InChIKey         InChI                1.06    ALFSPPGQLQQEOC-QMMMGPOBSA-N                                                                                                
A1A7G SMILES_CANONICAL CACTVS               3.385   "CCc1c[nH]c2ncnc(NN3[C@@H](C)CCC3=O)c12"                                                                                   
A1A7G SMILES           CACTVS               3.385   "CCc1c[nH]c2ncnc(NN3[CH](C)CCC3=O)c12"                                                                                     
A1A7G SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1c[nH]c2c1c(ncn2)NN3[C@H](CCC3=O)C"                                                                                    
A1A7G SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1c[nH]c2c1c(ncn2)NN3C(CCC3=O)C"                                                                                        
# 
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 
A1A7G "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one"        
A1A7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-1-[(5-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methyl-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 
A1A7G "Create component" 2024-09-17 RCSB 
A1A7G "Initial release"  2025-08-20 RCSB 
# 
