data_A1A86
# 
_chem_comp.id                                    A1A86 
_chem_comp.name                                  "(2S)-4,4-dimethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                     2024-09-22 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        248.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A86 
_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        7HDX 
_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 
A1A86 N2  N1  N 0 1 Y N N N N N 15.003 -0.163 3.864  -0.938 -1.168 -1.204 N2  A1A86 1  
A1A86 C3  C1  C 0 1 N N N N N N 12.034 -0.847 1.741  4.276  1.805  -0.110 C3  A1A86 2  
A1A86 C6  C2  C 0 1 N N S N N N 14.951 -0.421 0.879  1.604  -0.963 -0.047 C6  A1A86 3  
A1A86 C9  C3  C 0 1 Y N N N N N 14.975 -0.068 5.247  -2.113 -1.305 -1.793 C9  A1A86 4  
A1A86 C12 C4  C 0 1 Y N N N N N 15.816 3.594  3.480  -2.173 1.234  1.438  C12 A1A86 5  
A1A86 C1  C5  C 0 1 N N N N N N 12.218 1.564  1.102  1.796  2.019  0.110  C1  A1A86 6  
A1A86 C10 C6  C 0 1 Y N N N N N 15.446 2.140  5.208  -3.148 0.129  -0.320 C10 A1A86 7  
A1A86 C11 C7  C 0 1 Y N N N N N 15.504 2.196  3.766  -1.917 0.306  0.339  C11 A1A86 8  
A1A86 C13 C8  C 0 1 Y N N N N N 15.918 4.274  4.687  -3.477 1.550  1.384  C13 A1A86 9  
A1A86 C2  C9  C 0 1 N N N N N N 12.299 0.108  0.565  2.934  1.125  -0.387 C2  A1A86 10 
A1A86 C4  C10 C 0 1 N N N N N N 11.230 -0.053 -0.538 2.780  0.894  -1.892 C4  A1A86 11 
A1A86 C5  C11 C 0 1 N N N N N N 13.699 -0.217 -0.072 2.883  -0.219 0.343  C5  A1A86 12 
A1A86 C7  C12 C 0 1 N N N N N N 16.204 -0.837 0.024  1.633  -2.373 0.546  C7  A1A86 13 
A1A86 C8  C13 C 0 1 Y N N N N N 15.262 0.944  3.086  -0.791 -0.380 -0.143 C8  A1A86 14 
A1A86 N1  N2  N 0 1 N N N N N N 15.283 0.800  1.676  0.440  -0.239 0.471  N1  A1A86 15 
A1A86 N3  N3  N 0 1 Y N N N N N 15.181 1.036  5.974  -3.194 -0.683 -1.376 N3  A1A86 16 
A1A86 N4  N4  N 0 1 Y N N N N N 15.697 3.373  5.676  -4.071 0.895  0.336  N4  A1A86 17 
A1A86 O1  O1  O 0 1 N N N N N N 17.181 -1.463 0.818  1.837  -2.291 1.958  O1  A1A86 18 
A1A86 H7  H1  H 0 1 N N N N N N 12.810 -0.709 2.508  4.385  1.970  0.962  H7  A1A86 19 
A1A86 H6  H2  H 0 1 N N N N N N 11.047 -0.629 2.175  5.086  1.168  -0.465 H6  A1A86 20 
A1A86 H5  H3  H 0 1 N N N N N N 12.055 -1.886 1.381  4.312  2.763  -0.630 H5  A1A86 21 
A1A86 H1  H4  H 0 1 N N N N N N 14.720 -1.247 1.568  1.538  -1.027 -1.133 H1  A1A86 22 
A1A86 H17 H5  H 0 1 N N N N N N 14.766 -0.977 5.792  -2.188 -1.954 -2.652 H17 A1A86 23 
A1A86 H18 H6  H 0 1 N N N N N N 15.945 4.025  2.498  -1.452 1.596  2.156  H18 A1A86 24 
A1A86 H2  H7  H 0 1 N N N N N N 12.971 1.707  1.891  1.918  3.023  -0.297 H2  A1A86 25 
A1A86 H4  H8  H 0 1 N N N N N N 12.411 2.269  0.280  0.841  1.608  -0.217 H4  A1A86 26 
A1A86 H3  H9  H 0 1 N N N N N N 11.215 1.747  1.515  1.818  2.063  1.199  H3  A1A86 27 
A1A86 H19 H10 H 0 1 N N N N N N 16.133 5.325  4.814  -3.982 2.219  2.065  H19 A1A86 28 
A1A86 H9  H11 H 0 1 N N N N N N 10.236 0.169  -0.121 2.816  1.851  -2.412 H9  A1A86 29 
A1A86 H8  H12 H 0 1 N N N N N N 11.446 0.643  -1.362 3.590  0.257  -2.246 H8  A1A86 30 
A1A86 H10 H13 H 0 1 N N N N N N 11.247 -1.086 -0.917 1.824  0.409  -2.089 H10 A1A86 31 
A1A86 H12 H14 H 0 1 N N N N N N 13.581 -1.144 -0.652 2.890  -0.048 1.419  H12 A1A86 32 
A1A86 H11 H15 H 0 1 N N N N N N 13.943 0.612  -0.752 3.750  -0.817 0.064  H11 A1A86 33 
A1A86 H13 H16 H 0 1 N N N N N N 16.639 0.063  -0.435 0.685  -2.872 0.344  H13 A1A86 34 
A1A86 H14 H17 H 0 1 N N N N N N 15.884 -1.533 -0.765 2.446  -2.941 0.094  H14 A1A86 35 
A1A86 H16 H18 H 0 1 N N N N N N 16.219 1.032  1.410  0.534  0.339  1.244  H16 A1A86 36 
A1A86 H20 H19 H 0 1 N N N N N N 15.719 3.602  6.649  -5.008 0.965  0.096  H20 A1A86 37 
A1A86 H15 H20 H 0 1 N N N N N N 17.924 -1.703 0.277  1.866  -3.150 2.401  H15 A1A86 38 
# 
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 
A1A86 C4  C2  SING N N 1  
A1A86 C5  C2  SING N N 2  
A1A86 C5  C6  SING N N 3  
A1A86 C7  O1  SING N N 4  
A1A86 C7  C6  SING N N 5  
A1A86 C2  C1  SING N N 6  
A1A86 C2  C3  SING N N 7  
A1A86 C6  N1  SING N N 8  
A1A86 N1  C8  SING N N 9  
A1A86 C8  C11 DOUB Y N 10 
A1A86 C8  N2  SING Y N 11 
A1A86 C12 C11 SING Y N 12 
A1A86 C12 C13 DOUB Y N 13 
A1A86 C11 C10 SING Y N 14 
A1A86 N2  C9  DOUB Y N 15 
A1A86 C13 N4  SING Y N 16 
A1A86 C10 N4  SING Y N 17 
A1A86 C10 N3  DOUB Y N 18 
A1A86 C9  N3  SING Y N 19 
A1A86 C3  H7  SING N N 20 
A1A86 C3  H6  SING N N 21 
A1A86 C3  H5  SING N N 22 
A1A86 C6  H1  SING N N 23 
A1A86 C9  H17 SING N N 24 
A1A86 C12 H18 SING N N 25 
A1A86 C1  H2  SING N N 26 
A1A86 C1  H4  SING N N 27 
A1A86 C1  H3  SING N N 28 
A1A86 C13 H19 SING N N 29 
A1A86 C4  H9  SING N N 30 
A1A86 C4  H8  SING N N 31 
A1A86 C4  H10 SING N N 32 
A1A86 C5  H12 SING N N 33 
A1A86 C5  H11 SING N N 34 
A1A86 C7  H13 SING N N 35 
A1A86 C7  H14 SING N N 36 
A1A86 N1  H16 SING N N 37 
A1A86 N4  H20 SING N N 38 
A1A86 O1  H15 SING N N 39 
# 
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 
A1A86 SMILES           ACDLabs              14.52   "CC(C)(C)CC(CO)Nc1ncnc2[NH]ccc21"                                                                                            
A1A86 InChI            InChI                1.06    "InChI=1S/C13H20N4O/c1-13(2,3)6-9(7-18)17-12-10-4-5-14-11(10)15-8-16-12/h4-5,8-9,18H,6-7H2,1-3H3,(H2,14,15,16,17)/t9-/m0/s1" 
A1A86 InChIKey         InChI                1.06    VNBBVLLBKKRQPG-VIFPVBQESA-N                                                                                                  
A1A86 SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)C[C@@H](CO)Nc1ncnc2[nH]ccc12"                                                                                       
A1A86 SMILES           CACTVS               3.385   "CC(C)(C)C[CH](CO)Nc1ncnc2[nH]ccc12"                                                                                         
A1A86 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)C[C@@H](CO)Nc1c2cc[nH]c2ncn1"                                                                                       
A1A86 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)CC(CO)Nc1c2cc[nH]c2ncn1"                                                                                            
# 
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 
A1A86 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-4,4-dimethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol"     
A1A86 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-4,4-dimethyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentan-1-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 
A1A86 "Create component" 2024-09-22 RCSB 
A1A86 "Initial release"  2025-06-11 RCSB 
# 
