data_A1A7F
# 
_chem_comp.id                                    A1A7F 
_chem_comp.name                                  "(5S)-1-[(6-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                     A1A7F 
_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        7HI1 
_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 
A1A7F C14  C1  C  0 1 Y N N N N N -45.488 -29.795 4.220  -0.153 -1.272 -0.194 C14  A1A7F 1  
A1A7F C19  C2  C  0 1 Y N N N N N -46.706 -29.682 4.915  1.199  -0.894 -0.202 C19  A1A7F 2  
A1A7F C02  C3  C  0 1 N N N N N N -43.465 -31.605 2.021  -2.961 -1.853 1.181  C02  A1A7F 3  
A1A7F C03  C4  C  0 1 N N N N N N -42.319 -31.325 1.048  -4.445 -1.994 0.927  C03  A1A7F 4  
A1A7F C04  C5  C  0 1 N N N N N N -42.834 -30.150 0.221  -4.833 -0.681 0.208  C04  A1A7F 5  
A1A7F C05  C6  C  0 1 N N S N N N -43.690 -29.340 1.249  -3.488 -0.259 -0.424 C05  A1A7F 6  
A1A7F C06  C7  C  0 1 Y N N N N N -44.675 -28.384 0.581  -3.352 1.242  -0.407 C06  A1A7F 7  
A1A7F C07  C8  C  0 1 Y N N N N N -44.393 -27.009 0.566  -3.619 1.973  -1.549 C07  A1A7F 8  
A1A7F C08  C9  C  0 1 Y N N N N N -45.289 -26.113 -0.033 -3.494 3.349  -1.534 C08  A1A7F 9  
A1A7F C09  C10 C  0 1 Y N N N N N -46.472 -26.578 -0.609 -3.102 3.995  -0.377 C09  A1A7F 10 
A1A7F C10  C11 C  0 1 Y N N N N N -46.751 -27.947 -0.585 -2.836 3.264  0.766  C10  A1A7F 11 
A1A7F C11  C12 C  0 1 Y N N N N N -45.860 -28.837 0.010  -2.966 1.888  0.752  C11  A1A7F 12 
A1A7F C16  C13 C  0 1 Y N N N N N -44.316 -29.254 6.141  0.411  -3.161 -1.393 C16  A1A7F 13 
A1A7F C18  C14 C  0 1 Y N N N N N -46.572 -29.335 6.285  2.129  -1.729 -0.848 C18  A1A7F 14 
A1A7F C20  C15 C  0 1 Y N N N N N -48.089 -29.821 4.674  1.962  0.234  0.327  C20  A1A7F 15 
A1A7F C21  C16 C  0 1 Y N N N N N -48.730 -29.571 5.836  3.246  0.028  -0.011 C21  A1A7F 16 
A1A7F N12  N1  N  0 1 N N N N N N -44.303 -30.375 2.146  -2.452 -0.872 0.416  N12  A1A7F 17 
A1A7F N13  N2  N  0 1 N N N N N N -45.440 -30.132 2.865  -1.106 -0.481 0.423  N13  A1A7F 18 
A1A7F N15  N3  N  0 1 Y N N N N N -44.291 -29.575 4.828  -0.495 -2.406 -0.798 N15  A1A7F 19 
A1A7F N17  N4  N  0 1 Y N N N N N -45.398 -29.113 6.928  1.688  -2.846 -1.426 N17  A1A7F 20 
A1A7F N23  N5  N  0 1 Y N N N N N -47.832 -29.261 6.861  3.358  -1.144 -0.714 N23  A1A7F 21 
A1A7F O01  O1  O  0 1 N N N N N N -43.615 -32.652 2.566  -2.323 -2.525 1.964  O01  A1A7F 22 
A1A7F BR22 BR1 BR 0 0 N N N N N N -50.565 -29.585 6.091  4.683  1.180  0.418  BR22 A1A7F 23 
A1A7F H031 H1  H  0 0 N N N N N N -42.123 -32.199 0.410  -4.643 -2.853 0.287  H031 A1A7F 24 
A1A7F H032 H2  H  0 0 N N N N N N -41.401 -31.053 1.589  -4.986 -2.089 1.869  H032 A1A7F 25 
A1A7F H041 H3  H  0 0 N N N N N N -42.001 -29.543 -0.164 -5.584 -0.865 -0.561 H041 A1A7F 26 
A1A7F H042 H4  H  0 0 N N N N N N -43.452 -30.499 -0.619 -5.181 0.067  0.920  H042 A1A7F 27 
A1A7F H051 H5  H  0 0 N N N N N N -42.994 -28.737 1.851  -3.416 -0.633 -1.445 H051 A1A7F 28 
A1A7F H071 H6  H  0 0 N N N N N N -43.483 -26.641 1.017  -3.925 1.468  -2.454 H071 A1A7F 29 
A1A7F H081 H7  H  0 0 N N N N N N -45.063 -25.057 -0.049 -3.702 3.920  -2.427 H081 A1A7F 30 
A1A7F H091 H8  H  0 0 N N N N N N -47.164 -25.888 -1.068 -3.000 5.070  -0.366 H091 A1A7F 31 
A1A7F H101 H9  H  0 0 N N N N N N -47.663 -28.317 -1.030 -2.529 3.769  1.671  H101 A1A7F 32 
A1A7F H111 H10 H  0 0 N N N N N N -46.092 -29.892 0.028  -2.758 1.317  1.645  H111 A1A7F 33 
A1A7F H161 H11 H  0 0 N N N N N N -43.358 -29.092 6.612  0.091  -4.074 -1.872 H161 A1A7F 34 
A1A7F H201 H12 H  0 0 N N N N N N -48.551 -30.080 3.733  1.569  1.073  0.883  H201 A1A7F 35 
A1A7F H131 H13 H  0 0 N N N N N N -45.898 -29.381 2.390  -0.843 0.344  0.860  H131 A1A7F 36 
A1A7F H231 H14 H  0 0 N N N N N N -48.051 -29.034 7.810  4.187  -1.505 -1.065 H231 A1A7F 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 
A1A7F C09 C10  DOUB Y N 1  
A1A7F C09 C08  SING Y N 2  
A1A7F C10 C11  SING Y N 3  
A1A7F C08 C07  DOUB Y N 4  
A1A7F C11 C06  DOUB Y N 5  
A1A7F C04 C03  SING N N 6  
A1A7F C04 C05  SING N N 7  
A1A7F C07 C06  SING Y N 8  
A1A7F C06 C05  SING N N 9  
A1A7F C03 C02  SING N N 10 
A1A7F C05 N12  SING N N 11 
A1A7F C02 N12  SING N N 12 
A1A7F C02 O01  DOUB N N 13 
A1A7F N12 N13  SING N N 14 
A1A7F N13 C14  SING N N 15 
A1A7F C14 N15  DOUB Y N 16 
A1A7F C14 C19  SING Y N 17 
A1A7F C20 C19  SING Y N 18 
A1A7F C20 C21  DOUB Y N 19 
A1A7F N15 C16  SING Y N 20 
A1A7F C19 C18  DOUB Y N 21 
A1A7F C21 BR22 SING N N 22 
A1A7F C21 N23  SING Y N 23 
A1A7F C16 N17  DOUB Y N 24 
A1A7F C18 N23  SING Y N 25 
A1A7F C18 N17  SING Y N 26 
A1A7F C03 H031 SING N N 27 
A1A7F C03 H032 SING N N 28 
A1A7F C04 H041 SING N N 29 
A1A7F C04 H042 SING N N 30 
A1A7F C05 H051 SING N N 31 
A1A7F C07 H071 SING N N 32 
A1A7F C08 H081 SING N N 33 
A1A7F C09 H091 SING N N 34 
A1A7F C10 H101 SING N N 35 
A1A7F C11 H111 SING N N 36 
A1A7F C16 H161 SING N N 37 
A1A7F C20 H201 SING N N 38 
A1A7F N13 H131 SING N N 39 
A1A7F 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 
A1A7F SMILES           ACDLabs              14.52   "Brc1cc2c(ncnc2[NH]1)NN1C(=O)CCC1c1ccccc1"                                                                                                     
A1A7F InChI            InChI                1.06    "InChI=1S/C16H14BrN5O/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" 
A1A7F InChIKey         InChI                1.06    NGJMZJBEFCUTRE-LBPRGKRZSA-N                                                                                                                    
A1A7F SMILES_CANONICAL CACTVS               3.385   "Brc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c2c1"                                                                                                
A1A7F SMILES           CACTVS               3.385   "Brc1[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c2c1"                                                                                                  
A1A7F SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4cc([nH]c4ncn3)Br"                                                                                              
A1A7F SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C2CCC(=O)N2Nc3c4cc([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 
A1A7F "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one"           
A1A7F "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-1-[(6-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 
A1A7F "Create component" 2024-09-17 RCSB 
A1A7F "Initial release"  2025-08-20 RCSB 
# 
