data_A1A7J
# 
_chem_comp.id                                    A1A7J 
_chem_comp.name                                  "4-{[(5S)-2-oxo-5-(thiophen-2-yl)pyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N6 O2 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                        342.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7J 
_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        7HHX 
_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 
A1A7J N2  N1  N 0 1 Y N N N N N -48.101 -28.726 6.624  -3.724 -0.832 -0.866 N2  A1A7J 1  
A1A7J C3  C1  C 0 1 Y N N N N N -49.021 -28.631 5.581  -3.767 0.130  0.091  C3  A1A7J 2  
A1A7J C6  C2  C 0 1 Y N N N N N -45.824 -29.560 3.996  -0.370 -1.218 0.241  C6  A1A7J 3  
A1A7J C9  C3  C 0 1 N N N N N N -42.799 -29.649 0.468  3.826  0.429  -0.006 C9  A1A7J 4  
A1A7J C12 C4  C 0 1 Y N N N N N -43.977 -26.458 0.615  1.467  2.873  -0.450 C12 A1A7J 5  
A1A7J C14 C5  C 0 1 Y N N N N N -45.946 -26.186 -0.573 0.144  2.383  -2.257 C14 A1A7J 6  
A1A7J C1  C6  C 0 1 N N N N N N -49.018 -28.915 3.073  -2.185 1.125  1.804  C1  A1A7J 7  
A1A7J C10 C7  C 0 1 N N S N N N -43.749 -28.849 1.389  2.455  0.802  0.600  C10 A1A7J 8  
A1A7J C11 C8  C 0 1 Y N N N N N -44.464 -27.736 0.677  1.623  1.549  -0.411 C11 A1A7J 9  
A1A7J C13 C9  C 0 1 Y N N N N N -44.839 -25.561 -0.115 0.650  3.333  -1.469 C13 A1A7J 10 
A1A7J C15 C10 C 0 1 Y N N N N N -47.010 -29.202 4.674  -1.694 -0.796 0.075  C15 A1A7J 11 
A1A7J C2  C11 C 0 1 Y N N N N N -48.369 -28.923 4.377  -2.556 0.212  0.713  C2  A1A7J 12 
A1A7J C4  C12 C 0 1 Y N N N N N -46.881 -29.069 6.065  -2.486 -1.420 -0.903 C4  A1A7J 13 
A1A7J C5  C13 C 0 1 Y N N N N N -44.687 -29.581 6.031  -0.690 -2.749 -1.454 C5  A1A7J 14 
A1A7J C7  C14 C 0 1 N N N N N N -44.049 -31.211 1.817  2.713  -1.476 0.974  C7  A1A7J 15 
A1A7J C8  C15 C 0 1 N N N N N N -42.756 -31.062 1.050  4.092  -0.950 0.641  C8  A1A7J 16 
A1A7J N1  N2  N 0 1 N N N N N N -50.395 -28.912 3.076  -3.120 1.912  2.371  N1  A1A7J 17 
A1A7J N3  N3  N 0 1 Y N N N N N -45.735 -29.251 6.788  -1.942 -2.387 -1.639 N3  A1A7J 18 
A1A7J N4  N4  N 0 1 Y N N N N N -44.656 -29.744 4.677  0.087  -2.188 -0.547 N4  A1A7J 19 
A1A7J N5  N5  N 0 1 N N N N N N -45.768 -29.726 2.644  0.447  -0.632 1.192  N5  A1A7J 20 
A1A7J N6  N6  N 0 1 N N N N N N -44.616 -29.936 1.982  1.816  -0.475 0.939  N6  A1A7J 21 
A1A7J O1  O1  O 0 1 N N N N N N -48.410 -28.888 2.003  -1.034 1.170  2.195  O1  A1A7J 22 
A1A7J O2  O2  O 0 1 N N N N N N -44.553 -32.241 2.229  2.454  -2.632 1.235  O2  A1A7J 23 
A1A7J S1  S1  S 0 1 Y N N N N N -45.952 -27.832 -0.136 0.712  0.808  -1.721 S1  A1A7J 24 
A1A7J H5  H1  H 0 1 N N N N N N -48.287 -28.575 7.595  -4.468 -1.074 -1.440 H5  A1A7J 25 
A1A7J H4  H2  H 0 1 N N N N N N -50.065 -28.374 5.685  -4.628 0.738  0.324  H4  A1A7J 26 
A1A7J H11 H3  H 0 1 N N N N N N -41.794 -29.202 0.471  3.763  0.345  -1.091 H11 A1A7J 27 
A1A7J H10 H4  H 0 1 N N N N N N -43.188 -29.669 -0.561 4.590  1.150  0.285  H10 A1A7J 28 
A1A7J H12 H5  H 0 1 N N N N N N -43.044 -26.153 1.066  1.937  3.535  0.262  H12 A1A7J 29 
A1A7J H14 H6  H 0 1 N N N N N N -46.726 -25.704 -1.143 -0.509 2.556  -3.099 H14 A1A7J 30 
A1A7J H1  H7  H 0 1 N N N N N N -43.145 -28.411 2.197  2.590  1.405  1.497  H1  A1A7J 31 
A1A7J H13 H8  H 0 1 N N N N N N -44.625 -24.515 -0.276 0.435  4.382  -1.612 H13 A1A7J 32 
A1A7J H6  H9  H 0 1 N N N N N N -43.754 -29.737 6.551  -0.282 -3.537 -2.070 H6  A1A7J 33 
A1A7J H9  H10 H 0 1 N N N N N N -42.696 -31.810 0.245  4.592  -1.613 -0.065 H9  A1A7J 34 
A1A7J H8  H11 H 0 1 N N N N N N -41.893 -31.177 1.722  4.687  -0.838 1.548  H8  A1A7J 35 
A1A7J H2  H12 H 0 1 N N N N N N -50.897 -28.888 2.211  -4.038 1.877  2.059  H2  A1A7J 36 
A1A7J H3  H13 H 0 1 N N N N N N -50.893 -28.934 3.943  -2.876 2.515  3.090  H3  A1A7J 37 
A1A7J H7  H14 H 0 1 N N N N N N -46.168 -28.900 2.247  0.072  -0.329 2.034  H7  A1A7J 38 
# 
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 
A1A7J C14 S1  SING Y N 1  
A1A7J C14 C13 DOUB Y N 2  
A1A7J S1  C11 SING Y N 3  
A1A7J C13 C12 SING Y N 4  
A1A7J C9  C8  SING N N 5  
A1A7J C9  C10 SING N N 6  
A1A7J C12 C11 DOUB Y N 7  
A1A7J C11 C10 SING N N 8  
A1A7J C8  C7  SING N N 9  
A1A7J C10 N6  SING N N 10 
A1A7J C7  N6  SING N N 11 
A1A7J C7  O2  DOUB N N 12 
A1A7J N6  N5  SING N N 13 
A1A7J O1  C1  DOUB N N 14 
A1A7J N5  C6  SING N N 15 
A1A7J C1  N1  SING N N 16 
A1A7J C1  C2  SING N N 17 
A1A7J C6  C15 DOUB Y N 18 
A1A7J C6  N4  SING Y N 19 
A1A7J C2  C15 SING Y N 20 
A1A7J C2  C3  DOUB Y N 21 
A1A7J C15 C4  SING Y N 22 
A1A7J N4  C5  DOUB Y N 23 
A1A7J C3  N2  SING Y N 24 
A1A7J C5  N3  SING Y N 25 
A1A7J C4  N2  SING Y N 26 
A1A7J C4  N3  DOUB Y N 27 
A1A7J N2  H5  SING N N 28 
A1A7J C3  H4  SING N N 29 
A1A7J C9  H11 SING N N 30 
A1A7J C9  H10 SING N N 31 
A1A7J C12 H12 SING N N 32 
A1A7J C14 H14 SING N N 33 
A1A7J C10 H1  SING N N 34 
A1A7J C13 H13 SING N N 35 
A1A7J C5  H6  SING N N 36 
A1A7J C8  H9  SING N N 37 
A1A7J C8  H8  SING N N 38 
A1A7J N1  H2  SING N N 39 
A1A7J N1  H3  SING N N 40 
A1A7J N5  H7  SING N N 41 
# 
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 
A1A7J SMILES           ACDLabs              14.52   "NC(=O)c1c[NH]c2ncnc(NN3C(=O)CCC3c3cccs3)c12"                                                                                                            
A1A7J InChI            InChI                1.06    "InChI=1S/C15H14N6O2S/c16-13(23)8-6-17-14-12(8)15(19-7-18-14)20-21-9(3-4-11(21)22)10-2-1-5-24-10/h1-2,5-7,9H,3-4H2,(H2,16,23)(H2,17,18,19,20)/t9-/m0/s1" 
A1A7J InChIKey         InChI                1.06    CNDROIJWJIVCCB-VIFPVBQESA-N                                                                                                                              
A1A7J SMILES_CANONICAL CACTVS               3.385   "NC(=O)c1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)c12"                                                                                                       
A1A7J SMILES           CACTVS               3.385   "NC(=O)c1c[nH]c2ncnc(NN3[CH](CCC3=O)c4sccc4)c12"                                                                                                         
A1A7J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)C(=O)N"                                                                                                     
A1A7J SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)C(=O)N"                                                                                                          
# 
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 
A1A7J "SYSTEMATIC NAME" ACDLabs              14.52   "4-{[(5S)-2-oxo-5-(thiophen-2-yl)pyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide"                
A1A7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[(5~{S})-2-oxidanylidene-5-thiophen-2-yl-pyrrolidin-1-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A7J "Create component" 2024-09-17 RCSB 
A1A7J "Initial release"  2025-08-20 RCSB 
# 
