data_A1BBZ
# 
_chem_comp.id                                    A1BBZ 
_chem_comp.name                                  "(2R,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_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                        206.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBZ 
_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        7HFV 
_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 
A1BBZ O1  O1  O 0 1 N N N N N N 12.697 -0.066 -0.771 -3.687 1.131  -0.638 O1  A1BBZ 1  
A1BBZ C1  C1  C 0 1 N N N N N N 13.776 -2.238 -0.562 -3.060 0.910  1.685  C1  A1BBZ 2  
A1BBZ C2  C2  C 0 1 N N R N N N 13.800 -0.725 -0.178 -3.387 0.177  0.383  C2  A1BBZ 3  
A1BBZ C3  C3  C 0 1 N N R N N N 13.707 -0.481 1.430  -2.183 -0.666 -0.044 C3  A1BBZ 4  
A1BBZ C4  C4  C 0 1 N N N N N N 13.374 -1.866 2.137  -2.462 -1.300 -1.408 C4  A1BBZ 5  
A1BBZ C5  C5  C 0 1 Y N N N N N 15.041 0.594  3.443  0.264  -0.360 0.009  C5  A1BBZ 6  
A1BBZ C6  C6  C 0 1 Y N N N N N 14.962 -0.057 5.753  1.622  -2.192 0.362  C6  A1BBZ 7  
A1BBZ C7  C7  C 0 1 Y N N N N N 15.348 2.103  5.327  2.673  -0.166 0.073  C7  A1BBZ 8  
A1BBZ C8  C8  C 0 1 Y N N N N N 15.294 1.960  3.883  1.412  0.442  -0.076 C8  A1BBZ 9  
A1BBZ C10 C9  C 0 1 Y N N N N N 15.712 4.173  4.458  3.001  2.027  -0.272 C10 A1BBZ 10 
A1BBZ C9  C10 C 0 1 Y N N N N N 15.534 3.315  3.364  1.668  1.864  -0.298 C9  A1BBZ 11 
A1BBZ N1  N1  N 0 1 N N N N N N 14.937 0.174  2.058  -0.997 0.189  -0.136 N1  A1BBZ 12 
A1BBZ N2  N2  N 0 1 Y N N N N N 14.880 -0.377 4.409  0.419  -1.663 0.228  N2  A1BBZ 13 
A1BBZ N3  N3  N 0 1 Y N N N N N 15.194 1.150  6.309  2.725  -1.479 0.289  N3  A1BBZ 14 
A1BBZ N4  N4  N 0 1 Y N N N N N 15.598 3.428  5.606  3.613  0.820  -0.051 N4  A1BBZ 15 
A1BBZ H6  H1  H 0 1 N N N N N N 12.714 0.854  -0.536 -2.963 1.743  -0.830 H6  A1BBZ 16 
A1BBZ H5  H2  H 0 1 N N N N N N 14.634 -2.748 -0.100 -3.918 1.511  1.989  H5  A1BBZ 17 
A1BBZ H3  H3  H 0 1 N N N N N N 12.842 -2.693 -0.201 -2.832 0.183  2.464  H3  A1BBZ 18 
A1BBZ H4  H4  H 0 1 N N N N N N 13.835 -2.340 -1.656 -2.199 1.560  1.530  H4  A1BBZ 19 
A1BBZ H1  H5  H 0 1 N N N N N N 14.746 -0.289 -0.530 -4.249 -0.472 0.538  H1  A1BBZ 20 
A1BBZ H2  H6  H 0 1 N N N N N N 12.847 0.184  1.600  -2.010 -1.450 0.693  H2  A1BBZ 21 
A1BBZ H8  H7  H 0 1 N N N N N N 13.308 -1.716 3.225  -2.636 -0.516 -2.145 H8  A1BBZ 22 
A1BBZ H7  H8  H 0 1 N N N N N N 12.414 -2.248 1.761  -1.605 -1.900 -1.712 H7  A1BBZ 23 
A1BBZ H9  H9  H 0 1 N N N N N N 14.170 -2.592 1.914  -3.345 -1.936 -1.339 H9  A1BBZ 24 
A1BBZ H11 H10 H 0 1 N N N N N N 14.823 -0.876 6.443  1.703  -3.254 0.539  H11 A1BBZ 25 
A1BBZ H13 H11 H 0 1 N N N N N N 15.905 5.234  4.407  3.514  2.968  -0.405 H13 A1BBZ 26 
A1BBZ H12 H12 H 0 1 N N N N N N 15.567 3.599  2.323  0.928  2.635  -0.454 H12 A1BBZ 27 
A1BBZ H10 H13 H 0 1 N N N N N N 15.685 -0.475 1.920  -1.096 1.140  -0.299 H10 A1BBZ 28 
A1BBZ H14 H14 H 0 1 N N N N N N 15.686 3.801  6.530  4.571  0.686  0.010  H14 A1BBZ 29 
# 
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 
A1BBZ O1  C2  SING N N 1  
A1BBZ C1  C2  SING N N 2  
A1BBZ C2  C3  SING N N 3  
A1BBZ C3  N1  SING N N 4  
A1BBZ C3  C4  SING N N 5  
A1BBZ N1  C5  SING N N 6  
A1BBZ C9  C8  SING Y N 7  
A1BBZ C9  C10 DOUB Y N 8  
A1BBZ C5  C8  DOUB Y N 9  
A1BBZ C5  N2  SING Y N 10 
A1BBZ C8  C7  SING Y N 11 
A1BBZ N2  C6  DOUB Y N 12 
A1BBZ C10 N4  SING Y N 13 
A1BBZ C7  N4  SING Y N 14 
A1BBZ C7  N3  DOUB Y N 15 
A1BBZ C6  N3  SING Y N 16 
A1BBZ O1  H6  SING N N 17 
A1BBZ C1  H5  SING N N 18 
A1BBZ C1  H3  SING N N 19 
A1BBZ C1  H4  SING N N 20 
A1BBZ C2  H1  SING N N 21 
A1BBZ C3  H2  SING N N 22 
A1BBZ C4  H8  SING N N 23 
A1BBZ C4  H7  SING N N 24 
A1BBZ C4  H9  SING N N 25 
A1BBZ C6  H11 SING N N 26 
A1BBZ C10 H13 SING N N 27 
A1BBZ C9  H12 SING N N 28 
A1BBZ N1  H10 SING N N 29 
A1BBZ N4  H14 SING N N 30 
# 
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 
A1BBZ SMILES           ACDLabs              14.52   "CC(O)C(C)Nc1ncnc2[NH]ccc21"                                                                                
A1BBZ InChI            InChI                1.06    "InChI=1S/C10H14N4O/c1-6(7(2)15)14-10-8-3-4-11-9(8)12-5-13-10/h3-7,15H,1-2H3,(H2,11,12,13,14)/t6-,7-/m1/s1" 
A1BBZ InChIKey         InChI                1.06    NQVAINCTHXPPAZ-RNFRBKRXSA-N                                                                                 
A1BBZ SMILES_CANONICAL CACTVS               3.385   "C[C@@H](O)[C@@H](C)Nc1ncnc2[nH]ccc12"                                                                      
A1BBZ SMILES           CACTVS               3.385   "C[CH](O)[CH](C)Nc1ncnc2[nH]ccc12"                                                                          
A1BBZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]([C@@H](C)O)Nc1c2cc[nH]c2ncn1"                                                                       
A1BBZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(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 
A1BBZ "SYSTEMATIC NAME" ACDLabs              14.52   "(2R,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol"        
A1BBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R},3~{R})-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)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 
A1BBZ "Create component" 2024-10-01 RCSB 
A1BBZ "Initial release"  2025-06-11 RCSB 
# 
