data_A1BJ5
# 
_chem_comp.id                                    A1BJ5 
_chem_comp.name                                  "(2S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 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                        262.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJ5 
_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        7HPM 
_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 
A1BJ5 N2  N1  N 0 1 Y N N N N N -45.524 -29.200 6.865  3.209  -2.126 0.084  N2  A1BJ5 1  
A1BJ5 C3  C1  C 0 1 Y N N N N N -48.190 -28.865 4.474  2.478  1.342  -0.180 C3  A1BJ5 2  
A1BJ5 C6  C2  C 0 1 Y N N N N N -44.457 -29.388 6.100  2.044  -2.736 0.089  C6  A1BJ5 3  
A1BJ5 C9  C3  C 0 1 N N S N N N -43.673 -30.858 1.823  -2.767 0.157  -0.268 C9  A1BJ5 4  
A1BJ5 C12 C4  C 0 1 N N N N N N -44.036 -33.343 1.575  -4.131 -1.309 1.227  C12 A1BJ5 5  
A1BJ5 C14 C5  C 0 1 Y N N N N N -46.807 -29.082 4.757  2.087  -0.064 -0.095 C14 A1BJ5 6  
A1BJ5 C1  C6  C 0 1 N N N N N N -50.380 -28.638 3.283  1.095  2.950  1.105  C1  A1BJ5 7  
A1BJ5 C10 C7  C 0 1 N N N N N N -42.665 -30.840 0.661  -2.663 1.198  0.848  C10 A1BJ5 8  
A1BJ5 C11 C8  C 0 1 N N N N N N -44.723 -31.978 1.573  -4.086 -0.607 -0.132 C11 A1BJ5 9  
A1BJ5 C13 C9  C 0 1 N N N N N N -45.513 -31.870 0.283  -5.256 0.373  -0.238 C13 A1BJ5 10 
A1BJ5 C2  C10 C 0 1 N N N N N N -48.869 -28.835 3.172  1.553  2.527  -0.292 C2  A1BJ5 11 
A1BJ5 C4  C11 C 0 1 Y N N N N N -48.838 -28.726 5.703  3.820  1.375  -0.140 C4  A1BJ5 12 
A1BJ5 C5  C12 C 0 1 Y N N N N N -46.669 -29.047 6.169  3.283  -0.799 -0.006 C5  A1BJ5 13 
A1BJ5 C7  C13 C 0 1 Y N N N N N -45.588 -29.307 4.058  0.868  -0.758 -0.086 C7  A1BJ5 14 
A1BJ5 C8  C14 C 0 1 N N N N N N -44.344 -29.449 1.907  -1.597 -0.823 -0.162 C8  A1BJ5 15 
A1BJ5 N1  N2  N 0 1 Y N N N N N -47.901 -28.819 6.728  4.313  0.101  -0.035 N1  A1BJ5 16 
A1BJ5 N3  N3  N 0 1 Y N N N N N -44.408 -29.451 4.735  0.897  -2.084 0.007  N3  A1BJ5 17 
A1BJ5 N4  N4  N 0 1 N N N N N N -45.555 -29.357 2.694  -0.335 -0.080 -0.173 N4  A1BJ5 18 
A1BJ5 O1  O1  O 0 1 N N N N N N -43.026 -31.086 3.047  -2.726 0.812  -1.537 O1  A1BJ5 19 
A1BJ5 H8  H1  H 0 1 N N N N N N -43.516 -29.505 6.616  2.023  -3.813 0.164  H8  A1BJ5 20 
A1BJ5 H17 H2  H 0 1 N N N N N N -43.451 -33.458 2.499  -3.297 -2.007 1.302  H17 A1BJ5 21 
A1BJ5 H18 H3  H 0 1 N N N N N N -44.796 -34.136 1.521  -4.057 -0.567 2.022  H18 A1BJ5 22 
A1BJ5 H19 H4  H 0 1 N N N N N N -43.366 -33.418 0.706  -5.070 -1.853 1.324  H19 A1BJ5 23 
A1BJ5 H1  H5  H 0 1 N N N N N N -50.824 -28.625 2.276  0.570  2.122  1.582  H1  A1BJ5 24 
A1BJ5 H2  H6  H 0 1 N N N N N N -50.816 -29.464 3.865  1.964  3.222  1.705  H2  A1BJ5 25 
A1BJ5 H3  H7  H 0 1 N N N N N N -50.589 -27.683 3.788  0.426  3.806  1.024  H3  A1BJ5 26 
A1BJ5 H13 H8  H 0 1 N N N N N N -41.920 -30.049 0.833  -1.724 1.742  0.751  H13 A1BJ5 27 
A1BJ5 H14 H9  H 0 1 N N N N N N -42.158 -31.814 0.600  -3.497 1.896  0.772  H14 A1BJ5 28 
A1BJ5 H12 H10 H 0 1 N N N N N N -43.196 -30.644 -0.282 -2.695 0.698  1.816  H12 A1BJ5 29 
A1BJ5 H16 H11 H 0 1 N N N N N N -45.435 -31.958 2.411  -4.160 -1.349 -0.927 H16 A1BJ5 30 
A1BJ5 H21 H12 H 0 1 N N N N N N -46.024 -30.896 0.246  -5.182 1.115  0.557  H21 A1BJ5 31 
A1BJ5 H22 H13 H 0 1 N N N N N N -44.829 -31.959 -0.574 -5.224 0.874  -1.206 H22 A1BJ5 32 
A1BJ5 H20 H14 H 0 1 N N N N N N -46.259 -32.677 0.242  -6.196 -0.171 -0.141 H20 A1BJ5 33 
A1BJ5 H4  H15 H 0 1 N N N N N N -48.678 -29.788 2.657  2.078  3.354  -0.768 H4  A1BJ5 34 
A1BJ5 H5  H16 H 0 1 N N N N N N -48.452 -28.008 2.580  0.684  2.254  -0.892 H5  A1BJ5 35 
A1BJ5 H6  H17 H 0 1 N N N N N N -49.898 -28.571 5.837  4.421  2.272  -0.183 H6  A1BJ5 36 
A1BJ5 H11 H18 H 0 1 N N N N N N -43.610 -28.754 2.341  -1.679 -1.388 0.767  H11 A1BJ5 37 
A1BJ5 H10 H19 H 0 1 N N N N N N -44.587 -29.133 0.882  -1.621 -1.511 -1.008 H10 A1BJ5 38 
A1BJ5 H7  H20 H 0 1 N N N N N N -48.093 -28.734 7.706  5.254  -0.130 0.011  H7  A1BJ5 39 
A1BJ5 H9  H21 H 0 1 N N N N N N -46.015 -28.525 2.383  -0.343 0.887  -0.240 H9  A1BJ5 40 
A1BJ5 H15 H22 H 0 1 N N N N N N -43.667 -31.093 3.748  -2.787 0.212  -2.293 H15 A1BJ5 41 
# 
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 
A1BJ5 C13 C11 SING N N 1  
A1BJ5 C10 C9  SING N N 2  
A1BJ5 C11 C12 SING N N 3  
A1BJ5 C11 C9  SING N N 4  
A1BJ5 C9  C8  SING N N 5  
A1BJ5 C9  O1  SING N N 6  
A1BJ5 C8  N4  SING N N 7  
A1BJ5 N4  C7  SING N N 8  
A1BJ5 C2  C1  SING N N 9  
A1BJ5 C2  C3  SING N N 10 
A1BJ5 C7  N3  DOUB Y N 11 
A1BJ5 C7  C14 SING Y N 12 
A1BJ5 C3  C14 SING Y N 13 
A1BJ5 C3  C4  DOUB Y N 14 
A1BJ5 N3  C6  SING Y N 15 
A1BJ5 C14 C5  DOUB Y N 16 
A1BJ5 C4  N1  SING Y N 17 
A1BJ5 C6  N2  DOUB Y N 18 
A1BJ5 C5  N1  SING Y N 19 
A1BJ5 C5  N2  SING Y N 20 
A1BJ5 C6  H8  SING N N 21 
A1BJ5 C12 H17 SING N N 22 
A1BJ5 C12 H18 SING N N 23 
A1BJ5 C12 H19 SING N N 24 
A1BJ5 C1  H1  SING N N 25 
A1BJ5 C1  H2  SING N N 26 
A1BJ5 C1  H3  SING N N 27 
A1BJ5 C10 H13 SING N N 28 
A1BJ5 C10 H14 SING N N 29 
A1BJ5 C10 H12 SING N N 30 
A1BJ5 C11 H16 SING N N 31 
A1BJ5 C13 H21 SING N N 32 
A1BJ5 C13 H22 SING N N 33 
A1BJ5 C13 H20 SING N N 34 
A1BJ5 C2  H4  SING N N 35 
A1BJ5 C2  H5  SING N N 36 
A1BJ5 C4  H6  SING N N 37 
A1BJ5 C8  H11 SING N N 38 
A1BJ5 C8  H10 SING N N 39 
A1BJ5 N1  H7  SING N N 40 
A1BJ5 N4  H9  SING N N 41 
A1BJ5 O1  H15 SING N N 42 
# 
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 
A1BJ5 SMILES           ACDLabs              14.52   "CC(C)C(C)(O)CNc1ncnc2[NH]cc(CC)c21"                                                                                           
A1BJ5 InChI            InChI                1.06    "InChI=1S/C14H22N4O/c1-5-10-6-15-12-11(10)13(18-8-17-12)16-7-14(4,19)9(2)3/h6,8-9,19H,5,7H2,1-4H3,(H2,15,16,17,18)/t14-/m1/s1" 
A1BJ5 InChIKey         InChI                1.06    QMNRCOSRBUPJSZ-CQSZACIVSA-N                                                                                                    
A1BJ5 SMILES_CANONICAL CACTVS               3.385   "CCc1c[nH]c2ncnc(NC[C@@](C)(O)C(C)C)c12"                                                                                       
A1BJ5 SMILES           CACTVS               3.385   "CCc1c[nH]c2ncnc(NC[C](C)(O)C(C)C)c12"                                                                                         
A1BJ5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1c[nH]c2c1c(ncn2)NC[C@](C)(C(C)C)O"                                                                                        
A1BJ5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1c[nH]c2c1c(ncn2)NCC(C)(C(C)C)O"                                                                                           
# 
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 
A1BJ5 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol"        
A1BJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-1-[(5-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethyl-butan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJ5 "Create component" 2024-12-09 RCSB 
A1BJ5 "Initial release"  2025-08-20 RCSB 
# 
