data_A1A7B
# 
_chem_comp.id                                    A1A7B 
_chem_comp.name                                  "(5S)-1-[(9H-pyrimido[4,5-b]indol-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 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                        349.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7B 
_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        7HI5 
_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 
A1A7B N2  N1  N 0 1 N N N N N N -44.948 -30.228 2.743  0.400  -0.481 -0.346 N2  A1A7B 1  
A1A7B C3  C1  C 0 1 N N N N N N -42.130 -29.939 0.384  4.066  -1.172 -0.108 C3  A1A7B 2  
A1A7B C6  C2  C 0 1 Y N N N N N -43.920 -26.909 0.849  3.125  1.506  1.810  C6  A1A7B 3  
A1A7B C9  C3  C 0 1 Y N N N N N -45.153 -29.940 4.094  -0.658 -1.205 0.174  C9  A1A7B 4  
A1A7B C12 C4  C 0 1 Y N N N N N -46.422 -29.609 4.600  -1.951 -0.669 0.197  C12 A1A7B 5  
A1A7B C14 C5  C 0 1 Y N N N N N -48.574 -29.464 3.045  -2.038 1.755  -0.830 C14 A1A7B 6  
A1A7B C17 C6  C 0 1 Y N N N N N -49.898 -28.794 5.446  -4.749 1.592  -0.228 C17 A1A7B 7  
A1A7B C1  C7  C 0 1 N N N N N N -43.128 -31.593 1.845  2.088  -1.988 -1.225 C1  A1A7B 8  
A1A7B C10 C8  C 0 1 Y N N N N N -44.221 -29.748 6.236  -1.477 -3.124 1.156  C10 A1A7B 9  
A1A7B C11 C9  C 0 1 Y N N N N N -46.415 -29.365 6.014  -2.993 -1.441 0.734  C11 A1A7B 10 
A1A7B C13 C10 C 0 1 Y N N N N N -47.803 -29.412 4.204  -2.549 0.604  -0.234 C13 A1A7B 11 
A1A7B C15 C11 C 0 1 Y N N N N N -49.935 -29.196 3.086  -2.880 2.808  -1.118 C15 A1A7B 12 
A1A7B C16 C12 C 0 1 Y N N N N N -50.605 -28.861 4.268  -4.231 2.724  -0.818 C16 A1A7B 13 
A1A7B C18 C13 C 0 1 Y N N N N N -48.546 -29.061 5.380  -3.916 0.518  0.071  C18 A1A7B 14 
A1A7B C2  C14 C 0 1 N N N N N N -41.889 -31.316 1.007  3.536  -2.342 -0.968 C2  A1A7B 15 
A1A7B C4  C15 C 0 1 N N S N N N -43.055 -29.211 1.397  2.768  -0.650 0.547  C4  A1A7B 16 
A1A7B C5  C16 C 0 1 Y N N N N N -44.023 -28.272 0.776  2.823  0.850  0.689  C5  A1A7B 17 
A1A7B C7  C17 C 0 1 Y N N N N N -44.999 -26.245 0.178  3.105  2.885  1.702  C7  A1A7B 18 
A1A7B C8  C18 C 0 1 Y N N N N N -45.873 -27.120 -0.370 2.793  3.350  0.491  C8  A1A7B 19 
A1A7B N1  N2  N 0 1 N N N N N N -43.777 -30.341 2.048  1.686  -1.035 -0.366 N1  A1A7B 20 
A1A7B N3  N3  N 0 1 Y N N N N N -44.032 -30.024 4.899  -0.470 -2.430 0.660  N3  A1A7B 21 
A1A7B N4  N4  N 0 1 Y N N N N N -45.359 -29.423 6.849  -2.707 -2.655 1.202  N4  A1A7B 22 
A1A7B N5  N5  N 0 1 Y N N N N N -47.680 -29.044 6.477  -4.156 -0.716 0.651  N5  A1A7B 23 
A1A7B O1  O1  O 0 1 N N N N N N -43.511 -32.638 2.258  1.391  -2.490 -2.081 O1  A1A7B 24 
A1A7B S1  S1  S 0 1 Y N N N N N -45.420 -28.748 -0.087 2.497  2.002  -0.599 S1  A1A7B 25 
A1A7B H9  H1  H 0 1 N N N N N N -45.454 -29.514 2.259  0.250  0.410  -0.701 H9  A1A7B 26 
A1A7B H4  H2  H 0 1 N N N N N N -41.181 -29.395 0.263  4.767  -1.529 0.647  H4  A1A7B 27 
A1A7B H5  H3  H 0 1 N N N N N N -42.624 -30.036 -0.594 4.524  -0.405 -0.732 H5  A1A7B 28 
A1A7B H6  H4  H 0 1 N N N N N N -43.117 -26.393 1.354  3.362  0.999  2.734  H6  A1A7B 29 
A1A7B H11 H5  H 0 1 N N N N N N -48.107 -29.716 2.104  -0.987 1.822  -1.065 H11 A1A7B 30 
A1A7B H14 H6  H 0 1 N N N N N N -50.379 -28.544 6.380  -5.803 1.537  0.003  H14 A1A7B 31 
A1A7B H10 H7  H 0 1 N N N N N N -43.342 -29.801 6.862  -1.284 -4.112 1.545  H10 A1A7B 32 
A1A7B H12 H8  H 0 1 N N N N N N -50.501 -29.248 2.167  -2.485 3.701  -1.579 H12 A1A7B 33 
A1A7B H13 H9  H 0 1 N N N N N N -51.666 -28.657 4.255  -4.882 3.554  -1.047 H13 A1A7B 34 
A1A7B H2  H10 H 0 1 N N N N N N -41.774 -32.080 0.224  4.086  -2.405 -1.908 H2  A1A7B 35 
A1A7B H3  H11 H 0 1 N N N N N N -40.990 -31.302 1.640  3.608  -3.282 -0.420 H3  A1A7B 36 
A1A7B H1  H12 H 0 1 N N N N N N -42.436 -28.682 2.137  2.623  -1.117 1.522  H1  A1A7B 37 
A1A7B H7  H13 H 0 1 N N N N N N -45.102 -25.172 0.117  3.326  3.537  2.535  H7  A1A7B 38 
A1A7B H8  H14 H 0 1 N N N N N N -46.754 -26.827 -0.922 2.732  4.394  0.222  H8  A1A7B 39 
A1A7B H15 H15 H 0 1 N N N N N N -47.929 -28.838 7.423  -5.024 -1.026 0.954  H15 A1A7B 40 
# 
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 
A1A7B C8  S1  SING Y N 1  
A1A7B C8  C7  DOUB Y N 2  
A1A7B S1  C5  SING Y N 3  
A1A7B C7  C6  SING Y N 4  
A1A7B C3  C2  SING N N 5  
A1A7B C3  C4  SING N N 6  
A1A7B C5  C6  DOUB Y N 7  
A1A7B C5  C4  SING N N 8  
A1A7B C2  C1  SING N N 9  
A1A7B C4  N1  SING N N 10 
A1A7B C1  N1  SING N N 11 
A1A7B C1  O1  DOUB N N 12 
A1A7B N1  N2  SING N N 13 
A1A7B N2  C9  SING N N 14 
A1A7B C14 C15 DOUB Y N 15 
A1A7B C14 C13 SING Y N 16 
A1A7B C15 C16 SING Y N 17 
A1A7B C9  C12 DOUB Y N 18 
A1A7B C9  N3  SING Y N 19 
A1A7B C13 C12 SING Y N 20 
A1A7B C13 C18 DOUB Y N 21 
A1A7B C16 C17 DOUB Y N 22 
A1A7B C12 C11 SING Y N 23 
A1A7B N3  C10 DOUB Y N 24 
A1A7B C18 C17 SING Y N 25 
A1A7B C18 N5  SING Y N 26 
A1A7B C11 N5  SING Y N 27 
A1A7B C11 N4  DOUB Y N 28 
A1A7B C10 N4  SING Y N 29 
A1A7B N2  H9  SING N N 30 
A1A7B C3  H4  SING N N 31 
A1A7B C3  H5  SING N N 32 
A1A7B C6  H6  SING N N 33 
A1A7B C14 H11 SING N N 34 
A1A7B C17 H14 SING N N 35 
A1A7B C10 H10 SING N N 36 
A1A7B C15 H12 SING N N 37 
A1A7B C16 H13 SING N N 38 
A1A7B C2  H2  SING N N 39 
A1A7B C2  H3  SING N N 40 
A1A7B C4  H1  SING N N 41 
A1A7B C7  H7  SING N N 42 
A1A7B C8  H8  SING N N 43 
A1A7B N5  H15 SING N N 44 
# 
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 
A1A7B SMILES           ACDLabs              14.52   "O=C1CCC(N1Nc1ncnc2[NH]c3ccccc3c21)c1cccs1"                                                                                                             
A1A7B InChI            InChI                1.06    "InChI=1S/C18H15N5OS/c24-15-8-7-13(14-6-3-9-25-14)23(15)22-18-16-11-4-1-2-5-12(11)21-17(16)19-10-20-18/h1-6,9-10,13H,7-8H2,(H2,19,20,21,22)/t13-/m0/s1" 
A1A7B InChIKey         InChI                1.06    YHCFJVVPYQTIHS-ZDUSSCGKSA-N                                                                                                                             
A1A7B SMILES_CANONICAL CACTVS               3.385   "O=C1CC[C@H](N1Nc2ncnc3[nH]c4ccccc4c23)c5sccc5"                                                                                                         
A1A7B SMILES           CACTVS               3.385   "O=C1CC[CH](N1Nc2ncnc3[nH]c4ccccc4c23)c5sccc5"                                                                                                          
A1A7B SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c3c([nH]2)ncnc3NN4[C@@H](CCC4=O)c5cccs5"                                                                                                    
A1A7B SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c3c([nH]2)ncnc3NN4C(CCC4=O)c5cccs5"                                                                                                         
# 
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 
A1A7B "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-1-[(9H-pyrimido[4,5-b]indol-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one"    
A1A7B "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-1-(9~{H}-pyrimido[4,5-b]indol-4-ylamino)-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 
A1A7B "Create component" 2024-09-17 RCSB 
A1A7B "Initial release"  2025-08-20 RCSB 
# 
