data_A1BJQ
# 
_chem_comp.id                                    A1BJQ 
_chem_comp.name                                  "5-ethyl-N-(4,4,4-trifluoro-2,2-dimethylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 F3 N4" 
_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                        300.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJQ 
_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        7HQC 
_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 
A1BJQ N2  N1  N 0 1 Y N N N N N -45.393 -29.122 7.001  4.163  -2.018 0.123  N2  A1BJQ 1  
A1BJQ C3  C1  C 0 1 Y N N N N N -48.103 -28.878 4.635  3.178  1.371  -0.299 C3  A1BJQ 2  
A1BJQ C6  C2  C 0 1 Y N N N N N -44.342 -29.298 6.211  3.045  -2.700 0.244  C6  A1BJQ 3  
A1BJQ C9  C3  C 0 1 N N N N N N -43.901 -30.883 1.562  -1.967 -0.155 0.043  C9  A1BJQ 4  
A1BJQ C12 C4  C 0 1 N N N N N N -45.190 -31.399 0.856  -3.226 -1.013 0.190  C12 A1BJQ 5  
A1BJQ C14 C5  C 0 1 Y N N N N N -46.712 -29.057 4.899  2.892  -0.049 -0.103 C14 A1BJQ 6  
A1BJQ C1  C6  C 0 1 N N N N N N -50.294 -28.651 3.445  1.773  2.965  0.979  C1  A1BJQ 7  
A1BJQ C10 C7  C 0 1 N N N N N N -42.728 -30.789 0.593  -1.992 0.556  -1.312 C10 A1BJQ 8  
A1BJQ C11 C8  C 0 1 N N N N N N -43.578 -31.784 2.754  -1.924 0.884  1.164  C11 A1BJQ 9  
A1BJQ C13 C9  C 0 1 N N N N N N -45.101 -32.791 0.170  -4.465 -0.145 -0.036 C13 A1BJQ 10 
A1BJQ C2  C10 C 0 1 N N N N N N -48.791 -28.874 3.322  2.168  2.484  -0.418 C2  A1BJQ 11 
A1BJQ C4  C11 C 0 1 Y N N N N N -48.754 -28.735 5.850  4.515  1.494  -0.352 C4  A1BJQ 12 
A1BJQ C5  C12 C 0 1 Y N N N N N -46.568 -28.996 6.309  4.139  -0.697 -0.052 C5  A1BJQ 13 
A1BJQ C7  C13 C 0 1 Y N N N N N -45.504 -29.259 4.191  1.726  -0.819 0.030  C7  A1BJQ 14 
A1BJQ C8  C14 C 0 1 N N N N N N -44.235 -29.452 2.058  -0.728 -1.049 0.127  C8  A1BJQ 15 
A1BJQ F1  F1  F 0 1 N N N N N N -44.237 -32.777 -0.863 -4.444 0.936  0.852  F1  A1BJQ 16 
A1BJQ F2  F2  F 0 1 N N N N N N -44.692 -33.805 0.927  -4.467 0.331  -1.351 F2  A1BJQ 17 
A1BJQ F3  F3  F 0 1 N N N N N N -46.262 -33.190 -0.373 -5.616 -0.908 0.186  F3  A1BJQ 18 
A1BJQ N1  N2  N 0 1 Y N N N N N -47.808 -28.799 6.888  5.100  0.263  -0.205 N1  A1BJQ 19 
A1BJQ N3  N3  N 0 1 Y N N N N N -44.313 -29.363 4.852  1.853  -2.131 0.201  N3  A1BJQ 20 
A1BJQ N4  N4  N 0 1 N N N N N N -45.463 -29.337 2.822  0.477  -0.227 -0.014 N4  A1BJQ 21 
A1BJQ H8  H1  H 0 1 N N N N N N -43.389 -29.403 6.709  3.103  -3.769 0.384  H8  A1BJQ 22 
A1BJQ H18 H2  H 0 1 N N N N N N -45.464 -30.664 0.085  -3.206 -1.817 -0.546 H18 A1BJQ 23 
A1BJQ H19 H3  H 0 1 N N N N N N -45.987 -31.451 1.613  -3.259 -1.440 1.193  H19 A1BJQ 24 
A1BJQ H3  H4  H 0 1 N N N N N N -50.749 -28.658 2.444  1.043  3.770  0.893  H3  A1BJQ 25 
A1BJQ H2  H5  H 0 1 N N N N N N -50.735 -29.454 4.054  1.338  2.138  1.539  H2  A1BJQ 26 
A1BJQ H1  H6  H 0 1 N N N N N N -50.482 -27.680 3.927  2.657  3.332  1.501  H1  A1BJQ 27 
A1BJQ H13 H7  H 0 1 N N N N N N -41.839 -30.422 1.127  -2.168 -0.173 -2.102 H13 A1BJQ 28 
A1BJQ H14 H8  H 0 1 N N N N N N -42.519 -31.784 0.173  -2.790 1.298  -1.318 H14 A1BJQ 29 
A1BJQ H12 H9  H 0 1 N N N N N N -42.980 -30.093 -0.221 -1.035 1.050  -1.480 H12 A1BJQ 30 
A1BJQ H17 H10 H 0 1 N N N N N N -44.446 -31.826 3.428  -0.948 1.368  1.174  H17 A1BJQ 31 
A1BJQ H15 H11 H 0 1 N N N N N N -43.343 -32.797 2.395  -2.699 1.633  0.996  H15 A1BJQ 32 
A1BJQ H16 H12 H 0 1 N N N N N N -42.712 -31.377 3.297  -2.096 0.393  2.122  H16 A1BJQ 33 
A1BJQ H5  H13 H 0 1 N N N N N N -48.618 -29.843 2.831  2.604  3.311  -0.978 H5  A1BJQ 34 
A1BJQ H4  H14 H 0 1 N N N N N N -48.365 -28.069 2.704  1.284  2.117  -0.940 H4  A1BJQ 35 
A1BJQ H6  H15 H 0 1 N N N N N N -49.817 -28.597 5.979  5.048  2.423  -0.491 H6  A1BJQ 36 
A1BJQ H10 H16 H 0 1 N N N N N N -43.405 -29.109 2.693  -0.711 -1.556 1.092  H10 A1BJQ 37 
A1BJQ H11 H17 H 0 1 N N N N N N -44.318 -28.797 1.178  -0.759 -1.789 -0.672 H11 A1BJQ 38 
A1BJQ H7  H18 H 0 1 N N N N N N -47.997 -28.717 7.866  6.056  0.098  -0.210 H7  A1BJQ 39 
A1BJQ H9  H19 H 0 1 N N N N N N -45.915 -28.509 2.489  0.398  0.732  -0.139 H9  A1BJQ 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 
A1BJQ F1  C13 SING N N 1  
A1BJQ F3  C13 SING N N 2  
A1BJQ C13 C12 SING N N 3  
A1BJQ C13 F2  SING N N 4  
A1BJQ C10 C9  SING N N 5  
A1BJQ C12 C9  SING N N 6  
A1BJQ C9  C8  SING N N 7  
A1BJQ C9  C11 SING N N 8  
A1BJQ C8  N4  SING N N 9  
A1BJQ N4  C7  SING N N 10 
A1BJQ C2  C1  SING N N 11 
A1BJQ C2  C3  SING N N 12 
A1BJQ C7  N3  DOUB Y N 13 
A1BJQ C7  C14 SING Y N 14 
A1BJQ C3  C14 SING Y N 15 
A1BJQ C3  C4  DOUB Y N 16 
A1BJQ N3  C6  SING Y N 17 
A1BJQ C14 C5  DOUB Y N 18 
A1BJQ C4  N1  SING Y N 19 
A1BJQ C6  N2  DOUB Y N 20 
A1BJQ C5  N1  SING Y N 21 
A1BJQ C5  N2  SING Y N 22 
A1BJQ C6  H8  SING N N 23 
A1BJQ C12 H18 SING N N 24 
A1BJQ C12 H19 SING N N 25 
A1BJQ C1  H3  SING N N 26 
A1BJQ C1  H2  SING N N 27 
A1BJQ C1  H1  SING N N 28 
A1BJQ C10 H13 SING N N 29 
A1BJQ C10 H14 SING N N 30 
A1BJQ C10 H12 SING N N 31 
A1BJQ C11 H17 SING N N 32 
A1BJQ C11 H15 SING N N 33 
A1BJQ C11 H16 SING N N 34 
A1BJQ C2  H5  SING N N 35 
A1BJQ C2  H4  SING N N 36 
A1BJQ C4  H6  SING N N 37 
A1BJQ C8  H10 SING N N 38 
A1BJQ C8  H11 SING N N 39 
A1BJQ N1  H7  SING N N 40 
A1BJQ N4  H9  SING N N 41 
# 
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 
A1BJQ SMILES           ACDLabs              14.52   "FC(F)(F)CC(C)(C)CNc1ncnc2[NH]cc(CC)c21"                                                                               
A1BJQ InChI            InChI                1.06    "InChI=1S/C14H19F3N4/c1-4-9-5-18-11-10(9)12(21-8-20-11)19-7-13(2,3)6-14(15,16)17/h5,8H,4,6-7H2,1-3H3,(H2,18,19,20,21)" 
A1BJQ InChIKey         InChI                1.06    RNMNQKUTWUVHFB-UHFFFAOYSA-N                                                                                            
A1BJQ SMILES_CANONICAL CACTVS               3.385   "CCc1c[nH]c2ncnc(NCC(C)(C)CC(F)(F)F)c12"                                                                               
A1BJQ SMILES           CACTVS               3.385   "CCc1c[nH]c2ncnc(NCC(C)(C)CC(F)(F)F)c12"                                                                               
A1BJQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1c[nH]c2c1c(ncn2)NCC(C)(C)CC(F)(F)F"                                                                               
A1BJQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1c[nH]c2c1c(ncn2)NCC(C)(C)CC(F)(F)F"                                                                               
# 
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 
A1BJQ "SYSTEMATIC NAME" ACDLabs              14.52   "5-ethyl-N-(4,4,4-trifluoro-2,2-dimethylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine"              
A1BJQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-ethyl-~{N}-[4,4,4-tris(fluoranyl)-2,2-dimethyl-butyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJQ "Create component" 2024-12-09 RCSB 
A1BJQ "Initial release"  2025-08-20 RCSB 
# 
