data_A1A7E
# 
_chem_comp.id                                    A1A7E 
_chem_comp.name                                  "(5S)-1-[(6-chloro-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                               "C16 H14 Cl 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                        327.768 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7E 
_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        7HI2 
_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 
A1A7E N2  N1  N  0 1 N N N N N N -45.361 -30.057 2.860  0.414  -0.402 -0.447 N2  A1A7E 1  
A1A7E C3  C1  C  0 1 N N N N N N -42.577 -30.024 0.272  4.038  -1.242 -0.070 C3  A1A7E 2  
A1A7E C6  C2  C  0 1 Y N N N N N -45.803 -28.801 0.023  3.254  1.661  1.530  C6  A1A7E 3  
A1A7E C9  C3  C  0 1 Y N N N N N -45.381 -26.007 -0.054 2.784  2.965  -0.862 C9  A1A7E 4  
A1A7E C12 C4  C  0 1 Y N N N N N -44.220 -29.283 6.269  -1.607 -2.689 1.414  C12 A1A7E 5  
A1A7E C14 C5  C  0 1 Y N N N N N -46.640 -29.637 4.982  -1.948 -0.384 0.094  C14 A1A7E 6  
A1A7E C1  C6  C  0 1 N N N N N N -43.418 -31.527 2.004  2.022  -2.109 -1.076 C1  A1A7E 7  
A1A7E C10 C7  C  0 1 Y N N N N N -44.421 -26.866 0.536  2.672  1.589  -0.791 C10 A1A7E 8  
A1A7E C11 C8  C  0 1 Y N N N N N -45.392 -29.755 4.243  -0.682 -0.985 0.163  C11 A1A7E 9  
A1A7E C13 C9  C  0 1 Y N N N N N -46.485 -29.330 6.381  -3.030 -1.014 0.735  C13 A1A7E 10 
A1A7E C15 C10 C  0 1 Y N N N N N -48.094 -29.736 4.775  -2.487 0.827  -0.522 C15 A1A7E 11 
A1A7E C16 C11 C  0 1 Y N N N N N -48.701 -29.497 6.009  -3.800 0.859  -0.232 C16 A1A7E 12 
A1A7E C2  C12 C  0 1 N N N N N N -42.200 -31.319 1.046  3.448  -2.497 -0.754 C2  A1A7E 13 
A1A7E C4  C13 C  0 1 N N S N N N -43.526 -29.212 1.262  2.768  -0.561 0.487  C4  A1A7E 14 
A1A7E C5  C14 C  0 1 Y N N N N N -44.611 -28.275 0.576  2.902  0.938  0.407  C5  A1A7E 15 
A1A7E C7  C15 C  0 1 Y N N N N N -46.771 -27.951 -0.576 3.372  3.037  1.458  C7  A1A7E 16 
A1A7E C8  C16 C  0 1 Y N N N N N -46.559 -26.550 -0.614 3.137  3.688  0.262  C8  A1A7E 17 
A1A7E N1  N2  N  0 1 N N N N N N -44.165 -30.317 2.108  1.669  -1.020 -0.371 N1  A1A7E 18 
A1A7E N3  N3  N  0 1 Y N N N N N -44.215 -29.571 4.921  -0.562 -2.129 0.830  N3  A1A7E 19 
A1A7E N4  N4  N  0 1 Y N N N N N -45.310 -29.154 7.021  -2.811 -2.162 1.374  N4  A1A7E 20 
A1A7E N5  N5  N  0 1 Y N N N N N -47.729 -29.262 6.904  -4.136 -0.237 0.520  N5  A1A7E 21 
A1A7E O1  O1  O  0 1 N N N N N N -43.689 -32.584 2.570  1.301  -2.695 -1.856 O1  A1A7E 22 
A1A7E CL1 CL1 CL 0 0 N N N N N N -50.352 -29.444 6.553  -4.903 2.103  -0.733 CL1 A1A7E 23 
A1A7E H11 H1  H  0 1 N N N N N N -45.800 -29.282 2.406  0.313  0.433  -0.930 H11 A1A7E 24 
A1A7E H4  H2  H  0 1 N N N N N N -41.676 -29.440 0.034  4.717  -1.520 0.736  H4  A1A7E 25 
A1A7E H5  H3  H  0 1 N N N N N N -43.110 -30.271 -0.658 4.538  -0.601 -0.796 H5  A1A7E 26 
A1A7E H6  H4  H  0 1 N N N N N N -45.980 -29.866 0.057  3.434  1.152  2.466  H6  A1A7E 27 
A1A7E H9  H5  H  0 1 N N N N N N -45.213 -24.940 -0.076 2.605  3.474  -1.798 H9  A1A7E 28 
A1A7E H12 H6  H  0 1 N N N N N N -43.264 -29.152 6.753  -1.467 -3.621 1.942  H12 A1A7E 29 
A1A7E H10 H7  H  0 1 N N N N N N -43.525 -26.442 0.965  2.405  1.023  -1.671 H10 A1A7E 30 
A1A7E H13 H8  H  0 1 N N N N N N -48.596 -29.953 3.844  -1.937 1.556  -1.098 H13 A1A7E 31 
A1A7E H3  H9  H  0 1 N N N N N N -42.088 -32.171 0.359  3.996  -2.726 -1.668 H3  A1A7E 32 
A1A7E H2  H10 H  0 1 N N N N N N -41.269 -31.182 1.615  3.468  -3.348 -0.073 H2  A1A7E 33 
A1A7E H1  H11 H  0 1 N N N N N N -42.893 -28.588 1.909  2.595  -0.871 1.518  H1  A1A7E 34 
A1A7E H7  H12 H  0 1 N N N N N N -47.669 -28.373 -1.003 3.648  3.602  2.336  H7  A1A7E 35 
A1A7E H8  H13 H  0 1 N N N N N N -47.294 -25.902 -1.068 3.229  4.763  0.205  H8  A1A7E 36 
A1A7E H14 H14 H  0 1 N N N N N N -47.908 -29.056 7.866  -5.027 -0.433 0.850  H14 A1A7E 37 
# 
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 
A1A7E C8  C7  DOUB Y N 1  
A1A7E C8  C9  SING Y N 2  
A1A7E C7  C6  SING Y N 3  
A1A7E C9  C10 DOUB Y N 4  
A1A7E C6  C5  DOUB Y N 5  
A1A7E C3  C2  SING N N 6  
A1A7E C3  C4  SING N N 7  
A1A7E C10 C5  SING Y N 8  
A1A7E C5  C4  SING N N 9  
A1A7E C2  C1  SING N N 10 
A1A7E C4  N1  SING N N 11 
A1A7E C1  N1  SING N N 12 
A1A7E C1  O1  DOUB N N 13 
A1A7E N1  N2  SING N N 14 
A1A7E N2  C11 SING N N 15 
A1A7E C11 N3  DOUB Y N 16 
A1A7E C11 C14 SING Y N 17 
A1A7E C15 C14 SING Y N 18 
A1A7E C15 C16 DOUB Y N 19 
A1A7E N3  C12 SING Y N 20 
A1A7E C14 C13 DOUB Y N 21 
A1A7E C16 CL1 SING N N 22 
A1A7E C16 N5  SING Y N 23 
A1A7E C12 N4  DOUB Y N 24 
A1A7E C13 N5  SING Y N 25 
A1A7E C13 N4  SING Y N 26 
A1A7E N2  H11 SING N N 27 
A1A7E C3  H4  SING N N 28 
A1A7E C3  H5  SING N N 29 
A1A7E C6  H6  SING N N 30 
A1A7E C9  H9  SING N N 31 
A1A7E C12 H12 SING N N 32 
A1A7E C10 H10 SING N N 33 
A1A7E C15 H13 SING N N 34 
A1A7E C2  H3  SING N N 35 
A1A7E C2  H2  SING N N 36 
A1A7E C4  H1  SING N N 37 
A1A7E C7  H7  SING N N 38 
A1A7E C8  H8  SING N N 39 
A1A7E N5  H14 SING N N 40 
# 
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 
A1A7E SMILES           ACDLabs              14.52   "Clc1cc2c(ncnc2[NH]1)NN1C(=O)CCC1c1ccccc1"                                                                                                     
A1A7E InChI            InChI                1.06    "InChI=1S/C16H14ClN5O/c17-13-8-11-15(20-13)18-9-19-16(11)21-22-12(6-7-14(22)23)10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H2,18,19,20,21)/t12-/m0/s1" 
A1A7E InChIKey         InChI                1.06    VOCUPGRZVBABFB-LBPRGKRZSA-N                                                                                                                    
A1A7E SMILES_CANONICAL CACTVS               3.385   "Clc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c2c1"                                                                                                
A1A7E SMILES           CACTVS               3.385   "Clc1[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c2c1"                                                                                                  
A1A7E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4cc([nH]c4ncn3)Cl"                                                                                              
A1A7E SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C2CCC(=O)N2Nc3c4cc([nH]c4ncn3)Cl"                                                                                                   
# 
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 
A1A7E "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one"           
A1A7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-1-[(6-chloranyl-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 
A1A7E "Create component" 2024-09-17 RCSB 
A1A7E "Initial release"  2025-08-20 RCSB 
# 
