data_A1A7D
# 
_chem_comp.id                                    A1A7D 
_chem_comp.name                                  "(5S)-1-[(6-chloro-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 Cl 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                        333.796 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7D 
_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        7HI3 
_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 
A1A7D C1  C1  C  0 1 N N N N N N -43.164 -31.570 2.251  2.299  -2.339 0.289  C1  A1A7D 1  
A1A7D C2  C2  C  0 1 N N N N N N -42.158 -31.513 1.111  3.810  -2.271 0.275  C2  A1A7D 2  
A1A7D C3  C3  C  0 1 N N N N N N -42.647 -30.427 0.159  4.123  -0.765 0.430  C3  A1A7D 3  
A1A7D C4  C4  C  0 1 N N S N N N -43.840 -29.709 0.869  2.851  -0.250 1.140  C4  A1A7D 4  
A1A7D C5  C5  C  0 1 Y N N N N N -45.005 -29.694 -0.061 2.509  1.136  0.656  C5  A1A7D 5  
A1A7D C6  C6  C  0 1 Y N N N N N -45.717 -28.592 -0.422 2.789  2.268  1.304  C6  A1A7D 6  
A1A7D C7  C7  C  0 1 Y N N N N N -46.800 -28.896 -1.320 2.377  3.424  0.664  C7  A1A7D 7  
A1A7D C8  C8  C  0 1 Y N N N N N -46.872 -30.212 -1.601 1.762  3.231  -0.504 C8  A1A7D 8  
A1A7D C9  C9  C  0 1 Y N N N N N -45.304 -29.877 4.233  -0.342 -0.636 -0.218 C9  A1A7D 9  
A1A7D C10 C10 C  0 1 Y N N N N N -44.322 -29.335 6.298  -0.514 -0.329 -2.498 C10 A1A7D 10 
A1A7D C11 C11 C  0 1 Y N N N N N -46.569 -29.314 6.221  -2.446 -0.084 -1.272 C11 A1A7D 11 
A1A7D C12 C12 C  0 1 Y N N N N N -46.595 -29.689 4.837  -1.715 -0.372 -0.104 C12 A1A7D 12 
A1A7D C13 C13 C  0 1 Y N N N N N -47.994 -29.755 4.505  -2.670 -0.312 1.000  C13 A1A7D 13 
A1A7D C14 C14 C  0 1 Y N N N N N -48.712 -29.435 5.635  -3.865 -0.006 0.465  C14 A1A7D 14 
A1A7D N1  N1  N  0 1 N N N N N N -44.097 -30.515 2.084  1.789  -1.191 0.767  N1  A1A7D 15 
A1A7D N2  N2  N  0 1 N N N N N N -45.188 -30.245 2.896  0.419  -0.930 0.900  N2  A1A7D 16 
A1A7D N3  N3  N  0 1 Y N N N N N -44.166 -29.696 4.975  0.209  -0.603 -1.428 N3  A1A7D 17 
A1A7D N4  N4  N  0 1 Y N N N N N -45.450 -29.124 6.997  -1.803 -0.075 -2.439 N4  A1A7D 18 
A1A7D N5  N5  N  0 1 Y N N N N N -47.856 -29.159 6.705  -3.743 0.132  -0.894 N5  A1A7D 19 
A1A7D O1  O1  O  0 1 N N N N N N -43.166 -32.374 3.158  1.643  -3.289 -0.083 O1  A1A7D 20 
A1A7D S1  S1  S  0 1 Y N N N N N -45.660 -31.106 -0.803 1.685  1.508  -0.853 S1  A1A7D 21 
A1A7D CL1 CL1 CL 0 0 N N N N N N -50.347 -29.316 5.964  -5.341 0.185  1.359  CL1 A1A7D 22 
A1A7D H3  H1  H  0 1 N N N N N N -42.115 -32.482 0.593  4.225  -2.835 1.111  H3  A1A7D 23 
A1A7D H2  H2  H  0 1 N N N N N N -41.160 -31.259 1.497  4.201  -2.649 -0.669 H2  A1A7D 24 
A1A7D H4  H3  H  0 1 N N N N N N -42.984 -30.876 -0.787 5.005  -0.615 1.053  H4  A1A7D 25 
A1A7D H5  H4  H  0 1 N N N N N N -41.839 -29.709 -0.043 4.248  -0.287 -0.541 H5  A1A7D 26 
A1A7D H1  H5  H  0 1 N N N N N N -43.546 -28.683 1.137  2.996  -0.248 2.220  H1  A1A7D 27 
A1A7D H6  H6  H  0 1 N N N N N N -45.493 -27.595 -0.072 3.299  2.281  2.256  H6  A1A7D 28 
A1A7D H7  H7  H  0 1 N N N N N N -47.476 -28.156 -1.722 2.541  4.407  1.079  H7  A1A7D 29 
A1A7D H8  H8  H  0 1 N N N N N N -47.611 -30.649 -2.256 1.374  4.013  -1.140 H8  A1A7D 30 
A1A7D H10 H9  H  0 1 N N N N N N -43.404 -29.203 6.852  -0.027 -0.312 -3.462 H10 A1A7D 31 
A1A7D H11 H10 H  0 1 N N N N N N -48.407 -30.010 3.540  -2.457 -0.480 2.046  H11 A1A7D 32 
A1A7D H9  H11 H  0 1 N N N N N N -45.660 -29.508 2.412  0.003  -0.955 1.776  H9  A1A7D 33 
A1A7D H12 H12 H  0 1 N N N N N N -48.121 -28.901 7.634  -4.469 0.352  -1.498 H12 A1A7D 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 
A1A7D C8  C7  DOUB Y N 1  
A1A7D C8  S1  SING Y N 2  
A1A7D C7  C6  SING Y N 3  
A1A7D S1  C5  SING Y N 4  
A1A7D C6  C5  DOUB Y N 5  
A1A7D C5  C4  SING N N 6  
A1A7D C3  C4  SING N N 7  
A1A7D C3  C2  SING N N 8  
A1A7D C4  N1  SING N N 9  
A1A7D C2  C1  SING N N 10 
A1A7D N1  C1  SING N N 11 
A1A7D N1  N2  SING N N 12 
A1A7D C1  O1  DOUB N N 13 
A1A7D N2  C9  SING N N 14 
A1A7D C9  C12 DOUB Y N 15 
A1A7D C9  N3  SING Y N 16 
A1A7D C13 C12 SING Y N 17 
A1A7D C13 C14 DOUB Y N 18 
A1A7D C12 C11 SING Y N 19 
A1A7D N3  C10 DOUB Y N 20 
A1A7D C14 CL1 SING N N 21 
A1A7D C14 N5  SING Y N 22 
A1A7D C11 N5  SING Y N 23 
A1A7D C11 N4  DOUB Y N 24 
A1A7D C10 N4  SING Y N 25 
A1A7D C2  H3  SING N N 26 
A1A7D C2  H2  SING N N 27 
A1A7D C3  H4  SING N N 28 
A1A7D C3  H5  SING N N 29 
A1A7D C4  H1  SING N N 30 
A1A7D C6  H6  SING N N 31 
A1A7D C7  H7  SING N N 32 
A1A7D C8  H8  SING N N 33 
A1A7D C10 H10 SING N N 34 
A1A7D C13 H11 SING N N 35 
A1A7D N2  H9  SING N N 36 
A1A7D 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 
A1A7D SMILES           ACDLabs              14.52   "Clc1cc2c([NH]1)ncnc2NN1C(=O)CCC1c1cccs1"                                                                                                 
A1A7D InChI            InChI                1.06    "InChI=1S/C14H12ClN5OS/c15-11-6-8-13(18-11)16-7-17-14(8)19-20-9(3-4-12(20)21)10-2-1-5-22-10/h1-2,5-7,9H,3-4H2,(H2,16,17,18,19)/t9-/m0/s1" 
A1A7D InChIKey         InChI                1.06    BHGXVXGTWMQGMF-VIFPVBQESA-N                                                                                                               
A1A7D SMILES_CANONICAL CACTVS               3.385   "Clc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)c2c1"                                                                                            
A1A7D SMILES           CACTVS               3.385   "Clc1[nH]c2ncnc(NN3[CH](CCC3=O)c4sccc4)c2c1"                                                                                              
A1A7D SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)[C@@H]2CCC(=O)N2Nc3c4cc([nH]c4ncn3)Cl"                                                                                          
A1A7D SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)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 
A1A7D "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one"         
A1A7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-1-[(6-chloranyl-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 
A1A7D "Create component" 2024-09-17 RCSB 
A1A7D "Initial release"  2025-08-20 RCSB 
# 
