data_A1A7K
# 
_chem_comp.id                                    A1A7K 
_chem_comp.name                                  "(5S)-1-[(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 I N5 O S" 
_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                        425.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7K 
_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        7HHW 
_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 
A1A7K N2  N1  N 0 1 N N N N N N -45.385 -29.848 3.046  -0.455 0.609  -0.626 N2  A1A7K 1  
A1A7K C3  C1  C 0 1 N N N N N N -42.735 -30.430 0.417  -4.051 1.630  -0.602 C3  A1A7K 2  
A1A7K C6  C2  C 0 1 Y N N N N N -45.339 -29.381 -0.935 -2.921 0.788  2.521  C6  A1A7K 3  
A1A7K C9  C3  C 0 1 Y N N N N N -45.491 -29.672 4.442  -0.217 -0.745 -0.784 C9  A1A7K 4  
A1A7K C12 C4  C 0 1 Y N N N N N -46.770 -29.376 5.045  1.046  -1.289 -0.508 C12 A1A7K 5  
A1A7K C14 C5  C 0 1 Y N N N N N -48.892 -28.907 5.858  3.177  -1.793 0.026  C14 A1A7K 6  
A1A7K C1  C6  C 0 1 N N N N N N -43.691 -31.523 2.343  -2.215 1.324  -2.138 C1  A1A7K 7  
A1A7K C10 C7  C 0 1 Y N N N N N -44.518 -29.597 6.590  -0.958 -2.856 -1.347 C10 A1A7K 8  
A1A7K C11 C8  C 0 1 Y N N N N N -46.758 -29.217 6.479  1.238  -2.672 -0.684 C11 A1A7K 9  
A1A7K C13 C9  C 0 1 Y N N N N N -48.142 -29.172 4.707  2.327  -0.755 -0.047 C13 A1A7K 10 
A1A7K C2  C10 C 0 1 N N N N N N -42.610 -31.669 1.304  -3.614 1.895  -2.061 C2  A1A7K 11 
A1A7K C4  C11 C 0 1 N N S N N N -43.753 -29.454 1.092  -2.691 1.544  0.124  C4  A1A7K 12 
A1A7K C5  C12 C 0 1 Y N N N N N -44.761 -28.818 0.166  -2.751 0.518  1.226  C5  A1A7K 13 
A1A7K C7  C13 C 0 1 Y N N N N N -46.283 -28.513 -1.625 -2.938 -0.320 3.351  C7  A1A7K 14 
A1A7K C8  C14 C 0 1 Y N N N N N -46.417 -27.307 -1.036 -2.781 -1.490 2.730  C8  A1A7K 15 
A1A7K I1  I1  I 0 1 N N N N N N -48.850 -29.258 2.859  2.753  1.244  0.411  I1  A1A7K 16 
A1A7K N1  N2  N 0 1 N N N N N N -44.339 -30.271 2.230  -1.725 1.133  -0.901 N1  A1A7K 17 
A1A7K N3  N3  N 0 1 Y N N N N N -44.381 -29.779 5.228  -1.181 -1.563 -1.195 N3  A1A7K 18 
A1A7K N4  N4  N 0 1 Y N N N N N -45.644 -29.326 7.262  0.211  -3.409 -1.105 N4  A1A7K 19 
A1A7K N5  N5  N 0 1 Y N N N N N -48.017 -28.943 6.920  2.537  -2.945 -0.353 N5  A1A7K 20 
A1A7K O1  O1  O 0 1 N N N N N N -43.962 -32.380 3.171  -1.622 1.074  -3.167 O1  A1A7K 21 
A1A7K S1  S1  S 0 1 Y N N N N N -45.401 -27.203 0.359  -2.607 -1.221 1.000  S1  A1A7K 22 
A1A7K H9  H1  H 0 1 N N N N N N -45.617 -28.947 2.679  0.256  1.194  -0.322 H9  A1A7K 23 
A1A7K H4  H2  H 0 1 N N N N N N -43.100 -30.719 -0.580 -4.647 2.458  -0.217 H4  A1A7K 24 
A1A7K H5  H3  H 0 1 N N N N N N -41.755 -29.939 0.321  -4.596 0.689  -0.522 H5  A1A7K 25 
A1A7K H6  H4  H 0 1 N N N N N N -45.115 -30.384 -1.266 -3.033 1.795  2.894  H6  A1A7K 26 
A1A7K H11 H5  H 0 1 N N N N N N -49.953 -28.712 5.904  4.209  -1.729 0.336  H11 A1A7K 27 
A1A7K H10 H6  H 0 1 N N N N N N -43.617 -29.683 7.179  -1.767 -3.485 -1.687 H10 A1A7K 28 
A1A7K H2  H7  H 0 1 N N N N N N -42.765 -32.584 0.713  -4.275 1.379  -2.757 H2  A1A7K 29 
A1A7K H3  H8  H 0 1 N N N N N N -41.619 -31.704 1.781  -3.601 2.965  -2.268 H3  A1A7K 30 
A1A7K H1  H9  H 0 1 N N N N N N -43.163 -28.642 1.543  -2.418 2.519  0.530  H1  A1A7K 31 
A1A7K H7  H10 H 0 1 N N N N N N -46.820 -28.805 -2.516 -3.063 -0.242 4.420  H7  A1A7K 32 
A1A7K H8  H11 H 0 1 N N N N N N -47.067 -26.518 -1.386 -2.767 -2.455 3.214  H8  A1A7K 33 
A1A7K H12 H12 H 0 1 N N N N N N -48.269 -28.790 7.876  2.946  -3.824 -0.382 H12 A1A7K 34 
# 
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 
A1A7K C7  C8  DOUB Y N 1  
A1A7K C7  C6  SING Y N 2  
A1A7K C8  S1  SING Y N 3  
A1A7K C6  C5  DOUB Y N 4  
A1A7K C5  S1  SING Y N 5  
A1A7K C5  C4  SING N N 6  
A1A7K C3  C4  SING N N 7  
A1A7K C3  C2  SING N N 8  
A1A7K C4  N1  SING N N 9  
A1A7K C2  C1  SING N N 10 
A1A7K N1  C1  SING N N 11 
A1A7K N1  N2  SING N N 12 
A1A7K C1  O1  DOUB N N 13 
A1A7K I1  C13 SING N N 14 
A1A7K N2  C9  SING N N 15 
A1A7K C9  C12 DOUB Y N 16 
A1A7K C9  N3  SING Y N 17 
A1A7K C13 C12 SING Y N 18 
A1A7K C13 C14 DOUB Y N 19 
A1A7K C12 C11 SING Y N 20 
A1A7K N3  C10 DOUB Y N 21 
A1A7K C14 N5  SING Y N 22 
A1A7K C11 N5  SING Y N 23 
A1A7K C11 N4  DOUB Y N 24 
A1A7K C10 N4  SING Y N 25 
A1A7K N2  H9  SING N N 26 
A1A7K C3  H4  SING N N 27 
A1A7K C3  H5  SING N N 28 
A1A7K C6  H6  SING N N 29 
A1A7K C14 H11 SING N N 30 
A1A7K C10 H10 SING N N 31 
A1A7K C2  H2  SING N N 32 
A1A7K C2  H3  SING N N 33 
A1A7K C4  H1  SING N N 34 
A1A7K C7  H7  SING N N 35 
A1A7K C8  H8  SING N N 36 
A1A7K N5  H12 SING N N 37 
# 
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 
A1A7K SMILES           ACDLabs              14.52   "Ic1c[NH]c2ncnc(NN3C(=O)CCC3c3cccs3)c12"                                                                                                 
A1A7K InChI            InChI                1.06    "InChI=1S/C14H12IN5OS/c15-8-6-16-13-12(8)14(18-7-17-13)19-20-9(3-4-11(20)21)10-2-1-5-22-10/h1-2,5-7,9H,3-4H2,(H2,16,17,18,19)/t9-/m0/s1" 
A1A7K InChIKey         InChI                1.06    RSBQLAOKWXCIST-VIFPVBQESA-N                                                                                                              
A1A7K SMILES_CANONICAL CACTVS               3.385   "Ic1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)c12"                                                                                            
A1A7K SMILES           CACTVS               3.385   "Ic1c[nH]c2ncnc(NN3[CH](CCC3=O)c4sccc4)c12"                                                                                              
A1A7K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)I"                                                                                          
A1A7K SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)I"                                                                                               
# 
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 
A1A7K "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-1-[(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one"         
A1A7K "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-1-[(5-iodanyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-thiophen-2-yl-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 
A1A7K "Create component" 2024-09-17 RCSB 
A1A7K "Initial release"  2025-08-20 RCSB 
# 
