data_A1A7H
# 
_chem_comp.id                                    A1A7H 
_chem_comp.name                                  "(5S)-1-[(5-bromo-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 Br 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                        372.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7H 
_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        7HHZ 
_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 
A1A7H C14  C1  C  0 1 Y N N N N N -45.495 -29.661 4.413  0.917  -1.222 -0.226 C14  A1A7H 1  
A1A7H C19  C2  C  0 1 Y N N N N N -46.710 -29.378 5.149  2.122  -0.508 -0.320 C19  A1A7H 2  
A1A7H C02  C3  C  0 1 N N N N N N -43.551 -31.415 2.163  -1.645 -2.340 1.289  C02  A1A7H 3  
A1A7H C03  C4  C  0 1 N N N N N N -42.326 -31.228 1.263  -3.039 -2.894 1.098  C03  A1A7H 4  
A1A7H C04  C5  C  0 1 N N N N N N -42.527 -29.934 0.498  -3.755 -1.829 0.235  C04  A1A7H 5  
A1A7H C05  C6  C  0 1 N N S N N N -43.445 -29.081 1.432  -2.566 -1.153 -0.482 C05  A1A7H 6  
A1A7H C06  C7  C  0 1 Y N N N N N -44.449 -28.284 0.613  -2.829 0.321  -0.652 C06  A1A7H 7  
A1A7H C07  C8  C  0 1 Y N N N N N -44.365 -26.892 0.622  -3.274 0.808  -1.867 C07  A1A7H 8  
A1A7H C08  C9  C  0 1 Y N N N N N -45.265 -26.106 -0.094 -3.515 2.160  -2.024 C08  A1A7H 9  
A1A7H C09  C10 C  0 1 Y N N N N N -46.287 -26.699 -0.825 -3.312 3.025  -0.965 C09  A1A7H 10 
A1A7H C10  C11 C  0 1 Y N N N N N -46.394 -28.088 -0.837 -2.867 2.539  0.250  C10  A1A7H 11 
A1A7H C11  C12 C  0 1 Y N N N N N -45.490 -28.869 -0.119 -2.632 1.186  0.408  C11  A1A7H 12 
A1A7H C16  C13 C  0 1 Y N N N N N -44.260 -29.412 6.428  1.963  -3.033 -1.201 C16  A1A7H 13 
A1A7H C18  C14 C  0 1 Y N N N N N -46.510 -29.132 6.555  3.241  -1.146 -0.885 C18  A1A7H 14 
A1A7H C20  C15 C  0 1 Y N N N N N -48.119 -29.252 4.967  2.559  0.838  0.046  C20  A1A7H 15 
A1A7H C22  C16 C  0 1 Y N N N N N -48.707 -28.948 6.174  3.853  0.933  -0.301 C22  A1A7H 16 
A1A7H N12  N1  N  0 1 N N N N N N -44.243 -30.129 2.250  -1.408 -1.364 0.396  N12  A1A7H 17 
A1A7H N13  N2  N  0 1 N N N N N N -45.437 -29.963 3.038  -0.213 -0.637 0.316  N13  A1A7H 18 
A1A7H N15  N3  N  0 1 Y N N N N N -44.303 -29.665 5.081  0.887  -2.472 -0.678 N15  A1A7H 19 
A1A7H N17  N4  N  0 1 Y N N N N N -45.308 -29.141 7.224  3.112  -2.402 -1.309 N17  A1A7H 20 
A1A7H N23  N5  N  0 1 Y N N N N N -47.734 -28.873 7.188  4.273  -0.248 -0.859 N23  A1A7H 21 
A1A7H O01  O1  O  0 1 N N N N N N -43.927 -32.406 2.714  -0.857 -2.718 2.130  O01  A1A7H 22 
A1A7H BR21 BR1 BR 0 0 N N N N N N -49.107 -29.423 3.343  1.506  2.185  0.853  BR21 A1A7H 23 
A1A7H H032 H1  H  0 0 N N N N N N -42.241 -32.071 0.562  -3.002 -3.849 0.573  H032 A1A7H 24 
A1A7H H031 H2  H  0 0 N N N N N N -41.414 -31.167 1.875  -3.540 -3.008 2.059  H031 A1A7H 25 
A1A7H H041 H3  H  0 0 N N N N N N -41.566 -29.428 0.326  -4.428 -2.298 -0.484 H041 A1A7H 26 
A1A7H H042 H4  H  0 0 N N N N N N -43.019 -30.123 -0.467 -4.291 -1.115 0.861  H042 A1A7H 27 
A1A7H H051 H5  H  0 0 N N N N N N -42.848 -28.431 2.089  -2.394 -1.621 -1.451 H051 A1A7H 28 
A1A7H H071 H6  H  0 0 N N N N N N -43.586 -26.413 1.196  -3.433 0.132  -2.694 H071 A1A7H 29 
A1A7H H081 H7  H  0 0 N N N N N N -45.168 -25.030 -0.081 -3.863 2.540  -2.973 H081 A1A7H 30 
A1A7H H091 H8  H  0 0 N N N N N N -46.989 -26.091 -1.377 -3.500 4.082  -1.088 H091 A1A7H 31 
A1A7H H101 H9  H  0 0 N N N N N N -47.181 -28.562 -1.405 -2.708 3.215  1.077  H101 A1A7H 32 
A1A7H H111 H10 H  0 0 N N N N N N -45.594 -29.944 -0.127 -2.284 0.805  1.357  H111 A1A7H 33 
A1A7H H161 H11 H  0 0 N N N N N N -43.287 -29.433 6.896  1.896  -4.050 -1.556 H161 A1A7H 34 
A1A7H H221 H12 H  0 0 N N N N N N -49.765 -28.790 6.322  4.471  1.809  -0.162 H221 A1A7H 35 
A1A7H H131 H13 H  0 0 N N N N N N -45.946 -29.229 2.588  -0.178 0.276  0.642  H131 A1A7H 36 
A1A7H H231 H14 H  0 0 N N N N N N -47.884 -28.676 8.157  5.169  -0.421 -1.188 H231 A1A7H 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 
A1A7H C10  C09  DOUB Y N 1  
A1A7H C10  C11  SING Y N 2  
A1A7H C09  C08  SING Y N 3  
A1A7H C11  C06  DOUB Y N 4  
A1A7H C08  C07  DOUB Y N 5  
A1A7H C04  C03  SING N N 6  
A1A7H C04  C05  SING N N 7  
A1A7H C06  C07  SING Y N 8  
A1A7H C06  C05  SING N N 9  
A1A7H C03  C02  SING N N 10 
A1A7H C05  N12  SING N N 11 
A1A7H C02  N12  SING N N 12 
A1A7H C02  O01  DOUB N N 13 
A1A7H N12  N13  SING N N 14 
A1A7H N13  C14  SING N N 15 
A1A7H BR21 C20  SING N N 16 
A1A7H C14  N15  DOUB Y N 17 
A1A7H C14  C19  SING Y N 18 
A1A7H C20  C19  SING Y N 19 
A1A7H C20  C22  DOUB Y N 20 
A1A7H N15  C16  SING Y N 21 
A1A7H C19  C18  DOUB Y N 22 
A1A7H C22  N23  SING Y N 23 
A1A7H C16  N17  DOUB Y N 24 
A1A7H C18  N23  SING Y N 25 
A1A7H C18  N17  SING Y N 26 
A1A7H C03  H032 SING N N 27 
A1A7H C03  H031 SING N N 28 
A1A7H C04  H041 SING N N 29 
A1A7H C04  H042 SING N N 30 
A1A7H C05  H051 SING N N 31 
A1A7H C07  H071 SING N N 32 
A1A7H C08  H081 SING N N 33 
A1A7H C09  H091 SING N N 34 
A1A7H C10  H101 SING N N 35 
A1A7H C11  H111 SING N N 36 
A1A7H C16  H161 SING N N 37 
A1A7H C22  H221 SING N N 38 
A1A7H N13  H131 SING N N 39 
A1A7H N23  H231 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 
A1A7H SMILES           ACDLabs              14.52   "Brc1c[NH]c2ncnc(NN3C(=O)CCC3c3ccccc3)c12"                                                                                                     
A1A7H InChI            InChI                1.06    "InChI=1S/C16H14BrN5O/c17-11-8-18-15-14(11)16(20-9-19-15)21-22-12(6-7-13(22)23)10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H2,18,19,20,21)/t12-/m0/s1" 
A1A7H InChIKey         InChI                1.06    KGUSFYWHGATVLB-LBPRGKRZSA-N                                                                                                                    
A1A7H SMILES_CANONICAL CACTVS               3.385   "Brc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12"                                                                                                
A1A7H SMILES           CACTVS               3.385   "Brc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c12"                                                                                                  
A1A7H SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)Br"                                                                                              
A1A7H SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)Br"                                                                                                   
# 
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 
A1A7H "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one"           
A1A7H "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-1-[(5-bromanyl-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 
A1A7H "Create component" 2024-09-17 RCSB 
A1A7H "Initial release"  2025-08-20 RCSB 
# 
