data_A1BJ8
# 
_chem_comp.id                                    A1BJ8 
_chem_comp.name                                  "(5S)-5-{[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-4,4-dimethylpyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_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                        287.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJ8 
_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        7HQ9 
_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 
A1BJ8 N2  N1  N 0 1 N N N N N N -42.712 -30.846 2.141  -2.493 1.339  -0.191 N2  A1BJ8 1  
A1BJ8 C3  C1  C 0 1 Y N N N N N -47.812 -29.215 4.726  2.800  1.170  0.350  C3  A1BJ8 2  
A1BJ8 C6  C2  C 0 1 Y N N N N N -45.132 -29.165 4.143  1.071  -0.810 0.027  C6  A1BJ8 3  
A1BJ8 C9  C3  C 0 1 N N N N N N -43.481 -32.048 2.255  -3.485 1.227  -1.090 C9  A1BJ8 4  
A1BJ8 C12 C4  C 0 1 N N N N N N -45.466 -30.143 -0.306 -3.763 -1.987 0.695  C12 A1BJ8 5  
A1BJ8 C14 C5  C 0 1 Y N N N N N -43.920 -29.147 6.127  2.112  -2.762 -0.626 C14 A1BJ8 6  
A1BJ8 C1  C6  C 0 1 N N N N N N -49.787 -29.260 6.604  5.043  2.341  0.392  C1  A1BJ8 7  
A1BJ8 C10 C7  C 0 1 N N N N N N -44.625 -31.979 1.253  -4.271 -0.042 -0.842 C10 A1BJ8 8  
A1BJ8 C11 C8  C 0 1 N N N N N N -44.217 -30.883 0.245  -3.867 -0.465 0.589  C11 A1BJ8 9  
A1BJ8 C13 C9  C 0 1 N N N N N N -43.423 -31.508 -0.905 -4.843 0.088  1.629  C13 A1BJ8 10 
A1BJ8 C15 C10 C 0 1 Y N N N N N -46.142 -29.188 6.265  3.463  -0.929 -0.297 C15 A1BJ8 11 
A1BJ8 C2  C11 C 0 1 Y N N N N N -48.390 -29.226 6.011  4.133  1.158  0.184  C2  A1BJ8 12 
A1BJ8 C4  C12 C 0 1 N N N N N N -48.616 -29.231 3.486  1.957  2.348  0.765  C4  A1BJ8 13 
A1BJ8 C5  C13 C 0 1 Y N N N N N -46.370 -29.189 4.872  2.324  -0.178 0.045  C5  A1BJ8 14 
A1BJ8 C7  C14 C 0 1 N N N N N N -44.056 -28.752 1.819  -1.378 -0.791 0.330  C7  A1BJ8 15 
A1BJ8 C8  C15 C 0 1 N N S N N N -43.277 -29.955 1.127  -2.476 0.196  0.730  C8  A1BJ8 16 
A1BJ8 N1  N2  N 0 1 N N N N N N -45.152 -29.160 2.709  -0.079 -0.114 0.355  N1  A1BJ8 17 
A1BJ8 N3  N3  N 0 1 Y N N N N N -43.914 -29.136 4.761  1.016  -2.094 -0.312 N3  A1BJ8 18 
A1BJ8 N4  N4  N 0 1 Y N N N N N -44.976 -29.164 6.943  3.306  -2.211 -0.623 N4  A1BJ8 19 
A1BJ8 N5  N5  N 0 1 Y N N N N N -47.381 -29.211 6.975  4.541  -0.093 -0.203 N5  A1BJ8 20 
A1BJ8 O1  O1  O 0 1 N N N N N N -43.257 -32.966 3.019  -3.717 2.026  -1.972 O1  A1BJ8 21 
A1BJ8 H11 H1  H 0 1 N N N N N N -41.897 -30.642 2.683  -1.865 2.078  -0.157 H11 A1BJ8 22 
A1BJ8 H15 H2  H 0 1 N N N N N N -46.028 -29.699 0.529  -3.344 -2.257 1.664  H15 A1BJ8 23 
A1BJ8 H14 H3  H 0 1 N N N N N N -45.146 -29.349 -0.997 -4.755 -2.427 0.592  H14 A1BJ8 24 
A1BJ8 H16 H4  H 0 1 N N N N N N -46.109 -30.857 -0.841 -3.115 -2.363 -0.098 H16 A1BJ8 25 
A1BJ8 H20 H5  H 0 1 N N N N N N -42.952 -29.141 6.605  2.023  -3.804 -0.896 H20 A1BJ8 26 
A1BJ8 H2  H6  H 0 1 N N N N N N -50.101 -30.305 6.743  5.383  2.360  1.428  H2  A1BJ8 27 
A1BJ8 H3  H7  H 0 1 N N N N N N -49.785 -28.745 7.576  5.904  2.258  -0.271 H3  A1BJ8 28 
A1BJ8 H4  H8  H 0 1 N N N N N N -50.487 -28.754 5.923  4.501  3.260  0.171  H4  A1BJ8 29 
A1BJ8 H13 H9  H 0 1 N N N N N N -45.564 -31.708 1.758  -5.341 0.156  -0.894 H13 A1BJ8 30 
A1BJ8 H12 H10 H 0 1 N N N N N N -44.749 -32.945 0.742  -3.991 -0.811 -1.562 H12 A1BJ8 31 
A1BJ8 H18 H11 H 0 1 N N N N N N -42.542 -32.029 -0.502 -4.488 -0.161 2.629  H18 A1BJ8 32 
A1BJ8 H19 H12 H 0 1 N N N N N N -44.060 -32.227 -1.442 -4.910 1.171  1.526  H19 A1BJ8 33 
A1BJ8 H17 H13 H 0 1 N N N N N N -43.097 -30.718 -1.597 -5.828 -0.352 1.473  H17 A1BJ8 34 
A1BJ8 H6  H14 H 0 1 N N N N N N -48.796 -30.272 3.179  1.870  2.368  1.851  H6  A1BJ8 35 
A1BJ8 H5  H15 H 0 1 N N N N N N -49.579 -28.730 3.667  2.427  3.270  0.421  H5  A1BJ8 36 
A1BJ8 H7  H16 H 0 1 N N N N N N -48.072 -28.703 2.689  0.965  2.259  0.322  H7  A1BJ8 37 
A1BJ8 H9  H17 H 0 1 N N N N N N -43.333 -28.171 2.410  -1.366 -1.625 1.032  H9  A1BJ8 38 
A1BJ8 H10 H18 H 0 1 N N N N N N -44.477 -28.116 1.027  -1.573 -1.165 -0.675 H10 A1BJ8 39 
A1BJ8 H1  H19 H 0 1 N N N N N N -42.482 -29.543 0.488  -2.322 0.537  1.754  H1  A1BJ8 40 
A1BJ8 H8  H20 H 0 1 N N N N N N -45.920 -28.569 2.462  -0.025 0.823  0.601  H8  A1BJ8 41 
A1BJ8 H21 H21 H 0 1 N N N N N N -47.502 -29.215 7.968  5.460  -0.347 -0.383 H21 A1BJ8 42 
# 
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 
A1BJ8 C13 C11 SING N N 1  
A1BJ8 C12 C11 SING N N 2  
A1BJ8 C11 C8  SING N N 3  
A1BJ8 C11 C10 SING N N 4  
A1BJ8 C8  C7  SING N N 5  
A1BJ8 C8  N2  SING N N 6  
A1BJ8 C10 C9  SING N N 7  
A1BJ8 C7  N1  SING N N 8  
A1BJ8 N2  C9  SING N N 9  
A1BJ8 C9  O1  DOUB N N 10 
A1BJ8 N1  C6  SING N N 11 
A1BJ8 C4  C3  SING N N 12 
A1BJ8 C6  N3  DOUB Y N 13 
A1BJ8 C6  C5  SING Y N 14 
A1BJ8 C3  C5  SING Y N 15 
A1BJ8 C3  C2  DOUB Y N 16 
A1BJ8 N3  C14 SING Y N 17 
A1BJ8 C5  C15 DOUB Y N 18 
A1BJ8 C2  C1  SING N N 19 
A1BJ8 C2  N5  SING Y N 20 
A1BJ8 C14 N4  DOUB Y N 21 
A1BJ8 C15 N4  SING Y N 22 
A1BJ8 C15 N5  SING Y N 23 
A1BJ8 N2  H11 SING N N 24 
A1BJ8 C12 H15 SING N N 25 
A1BJ8 C12 H14 SING N N 26 
A1BJ8 C12 H16 SING N N 27 
A1BJ8 C14 H20 SING N N 28 
A1BJ8 C1  H2  SING N N 29 
A1BJ8 C1  H3  SING N N 30 
A1BJ8 C1  H4  SING N N 31 
A1BJ8 C10 H13 SING N N 32 
A1BJ8 C10 H12 SING N N 33 
A1BJ8 C13 H18 SING N N 34 
A1BJ8 C13 H19 SING N N 35 
A1BJ8 C13 H17 SING N N 36 
A1BJ8 C4  H6  SING N N 37 
A1BJ8 C4  H5  SING N N 38 
A1BJ8 C4  H7  SING N N 39 
A1BJ8 C7  H9  SING N N 40 
A1BJ8 C7  H10 SING N N 41 
A1BJ8 C8  H1  SING N N 42 
A1BJ8 N1  H8  SING N N 43 
A1BJ8 N5  H21 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 
A1BJ8 SMILES           ACDLabs              14.52   "Cc1c2c(ncnc2[NH]c1C)NCC1NC(=O)CC1(C)C"                                                                                                     
A1BJ8 InChI            InChI                1.06    "InChI=1S/C15H21N5O/c1-8-9(2)19-14-12(8)13(17-7-18-14)16-6-10-15(3,4)5-11(21)20-10/h7,10H,5-6H2,1-4H3,(H,20,21)(H2,16,17,18,19)/t10-/m1/s1" 
A1BJ8 InChIKey         InChI                1.06    QNWPQRVMXMTFFK-SNVBAGLBSA-N                                                                                                                 
A1BJ8 SMILES_CANONICAL CACTVS               3.385   "Cc1[nH]c2ncnc(NC[C@H]3NC(=O)CC3(C)C)c2c1C"                                                                                                 
A1BJ8 SMILES           CACTVS               3.385   "Cc1[nH]c2ncnc(NC[CH]3NC(=O)CC3(C)C)c2c1C"                                                                                                  
A1BJ8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c2c1c(ncn2)NC[C@@H]3C(CC(=O)N3)(C)C)C"                                                                                            
A1BJ8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c2c1c(ncn2)NCC3C(CC(=O)N3)(C)C)C"                                                                                                 
# 
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 
A1BJ8 "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-5-{[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-4,4-dimethylpyrrolidin-2-one"        
A1BJ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-5-[[(5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4,4-dimethyl-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 
A1BJ8 "Create component" 2024-12-09 RCSB 
A1BJ8 "Initial release"  2025-08-20 RCSB 
# 
