data_A1BKL
# 
_chem_comp.id                                    A1BKL 
_chem_comp.name                                  "N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-dimethylbutanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N4 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                        260.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKL 
_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        7HQ2 
_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 
A1BKL N2  N1  N 0 1 Y N N N N N -43.667 -29.843 5.049  -0.247 -1.752 0.000  N2  A1BKL 1  
A1BKL C3  C1  C 0 1 Y N N N N N -47.408 -29.368 4.168  -2.600 1.202  -0.000 C3  A1BKL 2  
A1BKL C6  C2  C 0 1 Y N N N N N -44.713 -29.806 4.163  -0.535 -0.454 -0.000 C6  A1BKL 3  
A1BKL C9  C3  C 0 1 N N N N N N -44.684 -32.562 0.215  4.222  0.449  -0.000 C9  A1BKL 4  
A1BKL C12 C4  C 0 1 N N N N N N -46.095 -31.906 0.361  4.346  -0.425 -1.250 C12 A1BKL 5  
A1BKL C14 C5  C 0 1 Y N N N N N -46.081 -29.284 6.069  -2.871 -1.077 0.000  C14 A1BKL 6  
A1BKL C1  C6  C 0 1 N N N N N N -49.660 -28.804 5.483  -5.024 1.927  -0.000 C1  A1BKL 7  
A1BKL C10 C7  C 0 1 N N N N N N -44.726 -33.932 0.957  4.347  -0.426 1.249  C10 A1BKL 8  
A1BKL C11 C8  C 0 1 N N N N N N -44.343 -32.792 -1.271 5.335  1.500  0.000  C11 A1BKL 9  
A1BKL C13 C9  C 0 1 Y N N N N N -43.865 -29.590 6.385  -1.204 -2.662 0.000  C13 A1BKL 10 
A1BKL C2  C10 C 0 1 Y N N N N N -48.192 -29.063 5.287  -3.911 0.911  0.000  C2  A1BKL 11 
A1BKL C4  C11 C 0 1 N N N N N N -47.927 -29.512 2.767  -1.986 2.578  0.000  C4  A1BKL 12 
A1BKL C5  C12 C 0 1 Y N N N N N -46.031 -29.515 4.647  -1.884 -0.072 0.000  C5  A1BKL 13 
A1BKL C7  C13 C 0 1 N N N N N N -43.814 -31.288 2.314  1.765  0.113  -0.000 C7  A1BKL 14 
A1BKL C8  C14 C 0 1 N N N N N N -43.572 -31.602 0.822  2.861  1.148  0.000  C8  A1BKL 15 
A1BKL N1  N2  N 0 1 N N N N N N -44.479 -30.090 2.795  0.474  0.499  0.000  N1  A1BKL 16 
A1BKL N3  N3  N 0 1 Y N N N N N -45.032 -29.305 6.933  -2.482 -2.350 -0.000 N3  A1BKL 17 
A1BKL N4  N4  N 0 1 Y N N N N N -47.374 -29.032 6.362  -4.086 -0.449 0.000  N4  A1BKL 18 
A1BKL O1  O1  O 0 1 N N N N N N -43.409 -32.082 3.156  2.046  -1.067 -0.000 O1  A1BKL 19 
A1BKL H17 H1  H 0 1 N N N N N N -46.319 -31.750 1.427  4.258  0.198  -2.139 H17 A1BKL 20 
A1BKL H16 H2  H 0 1 N N N N N N -46.105 -30.938 -0.161 5.316  -0.923 -1.250 H16 A1BKL 21 
A1BKL H18 H3  H 0 1 N N N N N N -46.854 -32.568 -0.080 3.554  -1.173 -1.250 H18 A1BKL 22 
A1BKL H2  H4  H 0 1 N N N N N N -50.176 -29.754 5.687  -5.293 2.172  -1.028 H2  A1BKL 23 
A1BKL H1  H5  H 0 1 N N N N N N -49.801 -28.120 6.333  -5.893 1.515  0.514  H1  A1BKL 24 
A1BKL H3  H6  H 0 1 N N N N N N -50.077 -28.348 4.573  -4.693 2.830  0.513  H3  A1BKL 25 
A1BKL H12 H7  H 0 1 N N N N N N -44.969 -33.768 2.017  5.316  -0.923 1.249  H12 A1BKL 26 
A1BKL H10 H8  H 0 1 N N N N N N -45.494 -34.573 0.500  4.258  0.197  2.139  H10 A1BKL 27 
A1BKL H11 H9  H 0 1 N N N N N N -43.744 -34.422 0.878  3.554  -1.174 1.249  H11 A1BKL 28 
A1BKL H14 H10 H 0 1 N N N N N N -43.348 -33.254 -1.352 5.246  2.123  -0.890 H14 A1BKL 29 
A1BKL H13 H11 H 0 1 N N N N N N -45.094 -33.458 -1.720 5.246  2.122  0.890  H13 A1BKL 30 
A1BKL H15 H12 H 0 1 N N N N N N -44.344 -31.828 -1.801 6.304  1.002  0.000  H15 A1BKL 31 
A1BKL H19 H13 H 0 1 N N N N N N -43.003 -29.627 7.034  -0.926 -3.705 0.000  H19 A1BKL 32 
A1BKL H5  H14 H 0 1 N N N N N N -48.217 -30.558 2.588  -1.837 2.910  -1.027 H5  A1BKL 33 
A1BKL H6  H15 H 0 1 N N N N N N -48.803 -28.861 2.632  -2.650 3.273  0.514  H6  A1BKL 34 
A1BKL H4  H16 H 0 1 N N N N N N -47.142 -29.222 2.054  -1.025 2.547  0.515  H4  A1BKL 35 
A1BKL H9  H17 H 0 1 N N N N N N -42.591 -32.088 0.718  2.773  1.771  0.890  H9  A1BKL 36 
A1BKL H8  H18 H 0 1 N N N N N N -43.575 -30.658 0.258  2.773  1.771  -0.890 H8  A1BKL 37 
A1BKL H7  H19 H 0 1 N N N N N N -44.791 -29.424 2.118  0.250  1.443  0.000  H7  A1BKL 38 
A1BKL H20 H20 H 0 1 N N N N N N -47.697 -28.840 7.289  -4.945 -0.899 -0.000 H20 A1BKL 39 
# 
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 
A1BKL C11 C9  SING N N 1  
A1BKL C9  C12 SING N N 2  
A1BKL C9  C8  SING N N 3  
A1BKL C9  C10 SING N N 4  
A1BKL C8  C7  SING N N 5  
A1BKL C7  N1  SING N N 6  
A1BKL C7  O1  DOUB N N 7  
A1BKL C4  C3  SING N N 8  
A1BKL N1  C6  SING N N 9  
A1BKL C6  C5  DOUB Y N 10 
A1BKL C6  N2  SING Y N 11 
A1BKL C3  C5  SING Y N 12 
A1BKL C3  C2  DOUB Y N 13 
A1BKL C5  C14 SING Y N 14 
A1BKL N2  C13 DOUB Y N 15 
A1BKL C2  C1  SING N N 16 
A1BKL C2  N4  SING Y N 17 
A1BKL C14 N4  SING Y N 18 
A1BKL C14 N3  DOUB Y N 19 
A1BKL C13 N3  SING Y N 20 
A1BKL C12 H17 SING N N 21 
A1BKL C12 H16 SING N N 22 
A1BKL C12 H18 SING N N 23 
A1BKL C1  H2  SING N N 24 
A1BKL C1  H1  SING N N 25 
A1BKL C1  H3  SING N N 26 
A1BKL C10 H12 SING N N 27 
A1BKL C10 H10 SING N N 28 
A1BKL C10 H11 SING N N 29 
A1BKL C11 H14 SING N N 30 
A1BKL C11 H13 SING N N 31 
A1BKL C11 H15 SING N N 32 
A1BKL C13 H19 SING N N 33 
A1BKL C4  H5  SING N N 34 
A1BKL C4  H6  SING N N 35 
A1BKL C4  H4  SING N N 36 
A1BKL C8  H9  SING N N 37 
A1BKL C8  H8  SING N N 38 
A1BKL N1  H7  SING N N 39 
A1BKL N4  H20 SING N N 40 
# 
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 
A1BKL SMILES           ACDLabs              14.52   "CC(C)(C)CC(=O)Nc1ncnc2[NH]c(C)c(C)c21"                                                                      
A1BKL InChI            InChI                1.06    "InChI=1S/C14H20N4O/c1-8-9(2)17-12-11(8)13(16-7-15-12)18-10(19)6-14(3,4)5/h7H,6H2,1-5H3,(H2,15,16,17,18,19)" 
A1BKL InChIKey         InChI                1.06    XYLAWDVAZFXABK-UHFFFAOYSA-N                                                                                  
A1BKL SMILES_CANONICAL CACTVS               3.385   "Cc1[nH]c2ncnc(NC(=O)CC(C)(C)C)c2c1C"                                                                        
A1BKL SMILES           CACTVS               3.385   "Cc1[nH]c2ncnc(NC(=O)CC(C)(C)C)c2c1C"                                                                        
A1BKL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c2c1c(ncn2)NC(=O)CC(C)(C)C)C"                                                                      
A1BKL SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c2c1c(ncn2)NC(=O)CC(C)(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 
A1BKL "SYSTEMATIC NAME" ACDLabs              14.52   "N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-dimethylbutanamide"        
A1BKL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-dimethyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BKL "Create component" 2024-12-09 RCSB 
A1BKL "Initial release"  2025-08-20 RCSB 
# 
