data_A1BJY
# 
_chem_comp.id                                    A1BJY 
_chem_comp.name                                  "N-[(1R)-2,2-dimethylcyclopentyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 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                        258.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJY 
_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        7HQJ 
_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 
A1BJY N2  N1  N 0 1 Y N N N N N -44.276 -29.525 5.170  -0.160 -2.006 -0.211 N2  A1BJY 1  
A1BJY C3  C1  C 0 1 Y N N N N N -48.125 -29.666 5.167  -2.191 1.160  0.139  C3  A1BJY 2  
A1BJY C6  C2  C 0 1 Y N N N N N -45.504 -29.685 4.573  -0.310 -0.693 -0.065 C6  A1BJY 3  
A1BJY C9  C3  C 0 1 N N N N N N -43.068 -29.711 0.488  4.115  -0.479 1.399  C9  A1BJY 4  
A1BJY C12 C4  C 0 1 N N N N N N -44.488 -32.830 1.966  3.832  0.163  -1.801 C12 A1BJY 5  
A1BJY C14 C5  C 0 1 Y N N N N N -44.275 -29.265 6.497  -1.207 -2.806 -0.300 C14 A1BJY 6  
A1BJY C1  C6  C 0 1 N N N N N N -50.109 -29.392 6.910  -4.526 2.129  0.246  C1  A1BJY 7  
A1BJY C10 C7  C 0 1 N N N N N N -43.385 -31.200 0.429  4.167  0.846  0.599  C10 A1BJY 8  
A1BJY C11 C8  C 0 1 N N N N N N -44.539 -31.426 1.415  3.133  0.647  -0.529 C11 A1BJY 9  
A1BJY C13 C9  C 0 1 N N N N N N -45.863 -31.193 0.690  2.398  1.960  -0.803 C13 A1BJY 10 
A1BJY C15 C10 C 0 1 Y N N N N N -46.509 -29.303 6.677  -2.698 -1.064 -0.107 C15 A1BJY 11 
A1BJY C2  C11 C 0 1 Y N N N N N -48.720 -29.445 6.402  -3.526 1.009  0.122  C2  A1BJY 12 
A1BJY C4  C12 C 0 1 N N N N N N -48.865 -29.925 3.957  -1.435 2.456  0.284  C4  A1BJY 13 
A1BJY C5  C13 C 0 1 Y N N N N N -46.711 -29.578 5.317  -1.613 -0.174 -0.008 C5  A1BJY 14 
A1BJY C7  C14 C 0 1 N N R N N N -44.306 -30.364 2.501  2.141  -0.420 -0.034 C7  A1BJY 15 
A1BJY C8  C15 C 0 1 N N N N N N -43.780 -29.174 1.717  2.607  -0.832 1.378  C8  A1BJY 16 
A1BJY N1  N2  N 0 1 N N N N N N -45.488 -29.949 3.241  0.790  0.141  0.028  N1  A1BJY 17 
A1BJY N3  N3  N 0 1 Y N N N N N -45.326 -29.140 7.297  -2.445 -2.364 -0.252 N3  A1BJY 18 
A1BJY N4  N4  N 0 1 Y N N N N N -47.714 -29.219 7.330  -3.841 -0.317 -0.026 N4  A1BJY 19 
A1BJY H12 H1  H 0 1 N N N N N N -41.983 -29.556 0.578  4.700  -1.253 0.903  H12 A1BJY 20 
A1BJY H11 H2  H 0 1 N N N N N N -43.437 -29.207 -0.417 4.462  -0.330 2.422  H11 A1BJY 21 
A1BJY H15 H3  H 0 1 N N N N N N -45.320 -32.978 2.671  4.354  -0.772 -1.595 H15 A1BJY 22 
A1BJY H16 H4  H 0 1 N N N N N N -44.574 -33.551 1.140  3.091  0.001  -2.584 H16 A1BJY 23 
A1BJY H17 H5  H 0 1 N N N N N N -43.533 -32.984 2.489  4.549  0.914  -2.130 H17 A1BJY 24 
A1BJY H21 H6  H 0 1 N N N N N N -43.306 -29.145 6.959  -1.040 -3.866 -0.418 H21 A1BJY 25 
A1BJY H3  H7  H 0 1 N N N N N N -50.418 -30.395 7.240  -4.767 2.513  -0.746 H3  A1BJY 26 
A1BJY H2  H8  H 0 1 N N N N N N -50.163 -28.694 7.758  -5.433 1.756  0.721  H2  A1BJY 27 
A1BJY H4  H9  H 0 1 N N N N N N -50.779 -29.047 6.109  -4.102 2.930  0.851  H4  A1BJY 28 
A1BJY H14 H10 H 0 1 N N N N N N -43.690 -31.486 -0.588 3.883  1.686  1.233  H14 A1BJY 29 
A1BJY H13 H11 H 0 1 N N N N N N -42.506 -31.790 0.728  5.162  1.001  0.182  H13 A1BJY 30 
A1BJY H19 H12 H 0 1 N N N N N N -46.697 -31.353 1.389  3.112  2.716  -1.131 H19 A1BJY 31 
A1BJY H20 H13 H 0 1 N N N N N N -45.896 -30.161 0.309  1.652  1.803  -1.583 H20 A1BJY 32 
A1BJY H18 H14 H 0 1 N N N N N N -45.949 -31.897 -0.151 1.904  2.298  0.108  H18 A1BJY 33 
A1BJY H7  H15 H 0 1 N N N N N N -49.016 -31.009 3.844  -1.252 2.882  -0.703 H7  A1BJY 34 
A1BJY H6  H16 H 0 1 N N N N N N -49.842 -29.422 4.010  -2.023 3.155  0.878  H6  A1BJY 35 
A1BJY H5  H17 H 0 1 N N N N N N -48.302 -29.541 3.094  -0.483 2.268  0.780  H5  A1BJY 36 
A1BJY H1  H18 H 0 1 N N N N N N -43.528 -30.719 3.193  2.158  -1.283 -0.700 H1  A1BJY 37 
A1BJY H10 H19 H 0 1 N N N N N N -43.076 -28.598 2.336  2.464  -1.902 1.530  H10 A1BJY 38 
A1BJY H9  H20 H 0 1 N N N N N N -44.616 -28.526 1.413  2.071  -0.263 2.138  H9  A1BJY 39 
A1BJY H8  H21 H 0 1 N N N N N N -45.804 -29.111 2.796  0.666  1.097  0.134  H8  A1BJY 40 
A1BJY H22 H22 H 0 1 N N N N N N -47.844 -29.028 8.303  -4.742 -0.673 -0.066 H22 A1BJY 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 
A1BJY C10 C9  SING N N 1  
A1BJY C10 C11 SING N N 2  
A1BJY C9  C8  SING N N 3  
A1BJY C13 C11 SING N N 4  
A1BJY C11 C12 SING N N 5  
A1BJY C11 C7  SING N N 6  
A1BJY C8  C7  SING N N 7  
A1BJY C7  N1  SING N N 8  
A1BJY N1  C6  SING N N 9  
A1BJY C4  C3  SING N N 10 
A1BJY C6  N2  DOUB Y N 11 
A1BJY C6  C5  SING Y N 12 
A1BJY C3  C5  SING Y N 13 
A1BJY C3  C2  DOUB Y N 14 
A1BJY N2  C14 SING Y N 15 
A1BJY C5  C15 DOUB Y N 16 
A1BJY C2  C1  SING N N 17 
A1BJY C2  N4  SING Y N 18 
A1BJY C14 N3  DOUB Y N 19 
A1BJY C15 N3  SING Y N 20 
A1BJY C15 N4  SING Y N 21 
A1BJY C9  H12 SING N N 22 
A1BJY C9  H11 SING N N 23 
A1BJY C12 H15 SING N N 24 
A1BJY C12 H16 SING N N 25 
A1BJY C12 H17 SING N N 26 
A1BJY C14 H21 SING N N 27 
A1BJY C1  H3  SING N N 28 
A1BJY C1  H2  SING N N 29 
A1BJY C1  H4  SING N N 30 
A1BJY C10 H14 SING N N 31 
A1BJY C10 H13 SING N N 32 
A1BJY C13 H19 SING N N 33 
A1BJY C13 H20 SING N N 34 
A1BJY C13 H18 SING N N 35 
A1BJY C4  H7  SING N N 36 
A1BJY C4  H6  SING N N 37 
A1BJY C4  H5  SING N N 38 
A1BJY C7  H1  SING N N 39 
A1BJY C8  H10 SING N N 40 
A1BJY C8  H9  SING N N 41 
A1BJY N1  H8  SING N N 42 
A1BJY N4  H22 SING N N 43 
# 
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 
A1BJY SMILES           ACDLabs              14.52   "CC1(C)CCCC1Nc1ncnc2[NH]c(C)c(C)c21"                                                                                        
A1BJY InChI            InChI                1.06    "InChI=1S/C15H22N4/c1-9-10(2)18-13-12(9)14(17-8-16-13)19-11-6-5-7-15(11,3)4/h8,11H,5-7H2,1-4H3,(H2,16,17,18,19)/t11-/m1/s1" 
A1BJY InChIKey         InChI                1.06    OQGOPFFJFGNBKF-LLVKDONJSA-N                                                                                                 
A1BJY SMILES_CANONICAL CACTVS               3.385   "Cc1[nH]c2ncnc(N[C@@H]3CCCC3(C)C)c2c1C"                                                                                     
A1BJY SMILES           CACTVS               3.385   "Cc1[nH]c2ncnc(N[CH]3CCCC3(C)C)c2c1C"                                                                                       
A1BJY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c2c1c(ncn2)N[C@@H]3CCCC3(C)C)C"                                                                                   
A1BJY SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c2c1c(ncn2)NC3CCCC3(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 
A1BJY "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1R)-2,2-dimethylcyclopentyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine"          
A1BJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1~{R})-2,2-dimethylcyclopentyl]-5,6-dimethyl-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 
A1BJY "Create component" 2024-12-09 RCSB 
A1BJY "Initial release"  2025-08-20 RCSB 
# 
