data_A1BAJ
# 
_chem_comp.id                                    A1BAJ 
_chem_comp.name                                  "(2R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-25 
_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                        220.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BAJ 
_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        7HEY 
_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 
A1BAJ O1  O1  O 0 1 N N N N N N 16.052 -1.502 0.586  -3.340 -1.763 -0.350 O1  A1BAJ 1  
A1BAJ C1  C1  C 0 1 N N N N N N 11.795 -1.889 0.417  -1.411 1.887  -1.468 C1  A1BAJ 2  
A1BAJ C2  C2  C 0 1 N N N N N N 12.386 -0.503 0.767  -2.430 0.812  -1.083 C2  A1BAJ 3  
A1BAJ C3  C3  C 0 1 N N S N N N 13.889 -0.575 1.284  -2.019 0.171  0.244  C3  A1BAJ 4  
A1BAJ C4  C4  C 0 1 Y N N N N N 14.621 0.863  3.338  0.447  0.141  0.181  C4  A1BAJ 5  
A1BAJ C5  C5  C 0 1 Y N N N N N 14.791 -0.091 5.543  1.609  2.098  0.563  C5  A1BAJ 6  
A1BAJ C6  C6  C 0 1 Y N N N N N 15.318 2.048  5.323  2.863  0.214  0.146  C6  A1BAJ 7  
A1BAJ C7  C7  C 0 1 Y N N N N N 15.067 2.116  3.923  1.671  -0.524 0.018  C7  A1BAJ 8  
A1BAJ C8  C8  C 0 1 Y N N N N N 15.362 3.483  3.553  2.073  -1.899 -0.275 C8  A1BAJ 9  
A1BAJ C10 C9  C 0 1 N N R N N N 14.855 -1.003 0.059  -3.101 -0.814 0.691  C10 A1BAJ 10 
A1BAJ C11 C10 C 0 1 N N N N N N 15.129 0.216  -0.859 -4.392 -0.051 0.993  C11 A1BAJ 11 
A1BAJ C9  C11 C 0 1 Y N N N N N 15.762 4.173  4.683  3.415  -1.914 -0.306 C9  A1BAJ 12 
A1BAJ N1  N1  N 0 1 N N N N N N 14.308 0.693  1.965  -0.751 -0.542 0.070  N1  A1BAJ 13 
A1BAJ N2  N2  N 0 1 Y N N N N N 14.494 -0.224 4.196  0.467  1.443  0.451  N2  A1BAJ 14 
A1BAJ N3  N3  N 0 1 Y N N N N N 15.210 1.000  6.217  2.780  1.515  0.418  N3  A1BAJ 15 
A1BAJ N4  N4  N 0 1 Y N N N N N 15.747 3.302  5.815  3.899  -0.656 -0.055 N4  A1BAJ 16 
A1BAJ H16 H1  H 0 1 N N N N N N 15.866 -2.247 1.145  -3.639 -1.369 -1.181 H16 A1BAJ 17 
A1BAJ H3  H2  H 0 1 N N N N N N 10.759 -1.769 0.068  -0.426 1.432  -1.573 H3  A1BAJ 18 
A1BAJ H5  H3  H 0 1 N N N N N N 12.398 -2.355 -0.377 -1.704 2.343  -2.413 H5  A1BAJ 19 
A1BAJ H4  H4  H 0 1 N N N N N N 11.809 -2.530 1.311  -1.377 2.650  -0.691 H4  A1BAJ 20 
A1BAJ H6  H5  H 0 1 N N N N N N 12.356 0.127  -0.134 -3.415 1.266  -0.978 H6  A1BAJ 21 
A1BAJ H7  H6  H 0 1 N N N N N N 11.767 -0.048 1.554  -2.464 0.048  -1.860 H7  A1BAJ 22 
A1BAJ H1  H7  H 0 1 N N N N N N 13.936 -1.389 2.022  -1.899 0.947  1.000  H1  A1BAJ 23 
A1BAJ H9  H8  H 0 1 N N N N N N 14.670 -0.986 6.136  1.580  3.155  0.782  H9  A1BAJ 24 
A1BAJ H10 H9  H 0 1 N N N N N N 15.283 3.897  2.558  1.416  -2.741 -0.435 H10 A1BAJ 25 
A1BAJ H2  H10 H 0 1 N N N N N N 14.335 -1.775 -0.527 -2.769 -1.335 1.589  H2  A1BAJ 26 
A1BAJ H15 H11 H 0 1 N N N N N N 14.178 0.593  -1.263 -5.163 -0.753 1.311  H15 A1BAJ 27 
A1BAJ H14 H12 H 0 1 N N N N N N 15.621 1.010  -0.277 -4.210 0.673  1.787  H14 A1BAJ 28 
A1BAJ H13 H13 H 0 1 N N N N N N 15.784 -0.090 -1.689 -4.724 0.470  0.095  H13 A1BAJ 29 
A1BAJ H11 H14 H 0 1 N N N N N N 16.044 5.215  4.706  4.022  -2.786 -0.499 H11 A1BAJ 30 
A1BAJ H8  H15 H 0 1 N N N N N N 15.128 0.989  1.476  -0.752 -1.492 -0.123 H8  A1BAJ 31 
A1BAJ H12 H16 H 0 1 N N N N N N 15.989 3.531  6.758  4.839  -0.417 -0.025 H12 A1BAJ 32 
# 
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 
A1BAJ C11 C10 SING N N 1  
A1BAJ C10 O1  SING N N 2  
A1BAJ C10 C3  SING N N 3  
A1BAJ C1  C2  SING N N 4  
A1BAJ C2  C3  SING N N 5  
A1BAJ C3  N1  SING N N 6  
A1BAJ N1  C4  SING N N 7  
A1BAJ C4  C7  DOUB Y N 8  
A1BAJ C4  N2  SING Y N 9  
A1BAJ C8  C7  SING Y N 10 
A1BAJ C8  C9  DOUB Y N 11 
A1BAJ C7  C6  SING Y N 12 
A1BAJ N2  C5  DOUB Y N 13 
A1BAJ C9  N4  SING Y N 14 
A1BAJ C6  N4  SING Y N 15 
A1BAJ C6  N3  DOUB Y N 16 
A1BAJ C5  N3  SING Y N 17 
A1BAJ O1  H16 SING N N 18 
A1BAJ C1  H3  SING N N 19 
A1BAJ C1  H5  SING N N 20 
A1BAJ C1  H4  SING N N 21 
A1BAJ C2  H6  SING N N 22 
A1BAJ C2  H7  SING N N 23 
A1BAJ C3  H1  SING N N 24 
A1BAJ C5  H9  SING N N 25 
A1BAJ C8  H10 SING N N 26 
A1BAJ C10 H2  SING N N 27 
A1BAJ C11 H15 SING N N 28 
A1BAJ C11 H14 SING N N 29 
A1BAJ C11 H13 SING N N 30 
A1BAJ C9  H11 SING N N 31 
A1BAJ N1  H8  SING N N 32 
A1BAJ N4  H12 SING N N 33 
# 
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 
A1BAJ SMILES           ACDLabs              14.52   "CC(O)C(CC)Nc1ncnc2[NH]ccc21"                                                                                        
A1BAJ InChI            InChI                1.06    "InChI=1S/C11H16N4O/c1-3-9(7(2)16)15-11-8-4-5-12-10(8)13-6-14-11/h4-7,9,16H,3H2,1-2H3,(H2,12,13,14,15)/t7-,9+/m1/s1" 
A1BAJ InChIKey         InChI                1.06    VYTCPBZTRGOQDC-APPZFPTMSA-N                                                                                          
A1BAJ SMILES_CANONICAL CACTVS               3.385   "CC[C@H](Nc1ncnc2[nH]ccc12)[C@@H](C)O"                                                                               
A1BAJ SMILES           CACTVS               3.385   "CC[CH](Nc1ncnc2[nH]ccc12)[CH](C)O"                                                                                  
A1BAJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@@H]([C@@H](C)O)Nc1c2cc[nH]c2ncn1"                                                                              
A1BAJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(C(C)O)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 
A1BAJ "SYSTEMATIC NAME" ACDLabs              14.52   "(2R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol"        
A1BAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R},3~{S})-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentan-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 
A1BAJ "Create component" 2024-09-25 RCSB 
A1BAJ "Initial release"  2025-06-11 RCSB 
# 
