data_A1A83
# 
_chem_comp.id                                    A1A83 
_chem_comp.name                                  "(2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-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                     2024-09-22 
_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                        206.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A83 
_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        7HDU 
_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 
A1A83 N2  N1  N 0 1 Y N N N N N 14.329 -0.360 4.171  -0.200 -1.444 -0.512 N2  A1A83 1  
A1A83 C3  C1  C 0 1 N N R N N N 13.568 -0.727 1.468  2.301  -0.186 -0.438 C3  A1A83 2  
A1A83 C6  C2  C 0 1 Y N N N N N 14.635 -0.162 5.486  -1.349 -2.093 -0.561 C6  A1A83 3  
A1A83 C9  C3  C 0 1 Y N N N N N 15.376 3.247  3.325  -1.745 1.903  0.315  C9  A1A83 4  
A1A83 C1  C4  C 0 1 N N N N N N 15.712 -1.406 0.295  1.778  -1.912 1.291  C1  A1A83 5  
A1A83 C10 C5  C 0 1 Y N N N N N 15.814 4.004  4.406  -3.084 1.923  0.422  C10 A1A83 6  
A1A83 C2  C6  C 0 1 N N N N N N 14.222 -1.140 0.121  2.780  -0.839 0.859  C2  A1A83 7  
A1A83 C4  C7  C 0 1 N N N N N N 12.046 -0.523 1.197  3.362  0.798  -0.936 C4  A1A83 8  
A1A83 C5  C8  C 0 1 Y N N N N N 14.526 0.698  3.320  -0.158 -0.143 -0.240 C5  A1A83 9  
A1A83 C7  C9  C 0 1 Y N N N N N 15.278 1.964  5.205  -2.568 -0.205 -0.067 C7  A1A83 10 
A1A83 C8  C10 C 0 1 Y N N N N N 15.026 1.938  3.799  -1.368 0.527  -0.005 C8  A1A83 11 
A1A83 N1  N2  N 0 1 N N N N N N 14.218 0.497  1.976  1.048  0.532  -0.190 N1  A1A83 12 
A1A83 N3  N3  N 0 1 Y N N N N N 15.096 0.941  6.068  -2.507 -1.506 -0.347 N3  A1A83 13 
A1A83 N4  N4  N 0 1 Y N N N N N 15.747 3.216  5.541  -3.588 0.669  0.196  N4  A1A83 14 
A1A83 O1  O1  O 0 1 N N N N N N 11.479 -0.005 2.369  3.663  1.737  0.097  O1  A1A83 15 
A1A83 H1  H1  H 0 1 N N N N N N 13.693 -1.546 2.191  2.135  -0.955 -1.193 H1  A1A83 16 
A1A83 H11 H2  H 0 1 N N N N N N 14.483 -1.010 6.138  -1.338 -3.149 -0.786 H11 A1A83 17 
A1A83 H12 H3  H 0 1 N N N N N N 15.310 3.586  2.302  -1.076 2.741  0.441  H12 A1A83 18 
A1A83 H3  H4  H 0 1 N N N N N N 16.149 -1.696 -0.672 2.119  -2.377 2.215  H3  A1A83 19 
A1A83 H2  H5  H 0 1 N N N N N N 16.207 -0.495 0.662  0.802  -1.453 1.454  H2  A1A83 20 
A1A83 H4  H6  H 0 1 N N N N N N 15.857 -2.220 1.021  1.697  -2.669 0.511  H4  A1A83 21 
A1A83 H13 H7  H 0 1 N N N N N N 16.149 5.030  4.366  -3.675 2.797  0.653  H13 A1A83 22 
A1A83 H6  H8  H 0 1 N N N N N N 14.084 -0.329 -0.609 3.755  -1.298 0.696  H6  A1A83 23 
A1A83 H5  H9  H 0 1 N N N N N N 13.735 -2.054 -0.250 2.860  -0.082 1.640  H5  A1A83 24 
A1A83 H7  H10 H 0 1 N N N N N N 11.903 0.183  0.366  4.266  0.251  -1.206 H7  A1A83 25 
A1A83 H8  H11 H 0 1 N N N N N N 11.576 -1.485 0.945  2.984  1.328  -1.810 H8  A1A83 26 
A1A83 H10 H12 H 0 1 N N N N N N 15.084 0.573  1.482  1.064  1.481  0.010  H10 A1A83 27 
A1A83 H14 H13 H 0 1 N N N N N N 16.000 3.509  6.463  -4.529 0.435  0.219  H14 A1A83 28 
A1A83 H9  H14 H 0 1 N N N N N N 10.548 0.132  2.237  4.330  2.392  -0.149 H9  A1A83 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 
A1A83 C2  C1  SING N N 1  
A1A83 C2  C3  SING N N 2  
A1A83 C4  C3  SING N N 3  
A1A83 C4  O1  SING N N 4  
A1A83 C3  N1  SING N N 5  
A1A83 N1  C5  SING N N 6  
A1A83 C5  C8  DOUB Y N 7  
A1A83 C5  N2  SING Y N 8  
A1A83 C9  C8  SING Y N 9  
A1A83 C9  C10 DOUB Y N 10 
A1A83 C8  C7  SING Y N 11 
A1A83 N2  C6  DOUB Y N 12 
A1A83 C10 N4  SING Y N 13 
A1A83 C7  N4  SING Y N 14 
A1A83 C7  N3  DOUB Y N 15 
A1A83 C6  N3  SING Y N 16 
A1A83 C3  H1  SING N N 17 
A1A83 C6  H11 SING N N 18 
A1A83 C9  H12 SING N N 19 
A1A83 C1  H3  SING N N 20 
A1A83 C1  H2  SING N N 21 
A1A83 C1  H4  SING N N 22 
A1A83 C10 H13 SING N N 23 
A1A83 C2  H6  SING N N 24 
A1A83 C2  H5  SING N N 25 
A1A83 C4  H7  SING N N 26 
A1A83 C4  H8  SING N N 27 
A1A83 N1  H10 SING N N 28 
A1A83 N4  H14 SING N N 29 
A1A83 O1  H9  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 
A1A83 SMILES           ACDLabs              14.52   "CCC(CO)Nc1ncnc2[NH]ccc21"                                                                                       
A1A83 InChI            InChI                1.06    "InChI=1S/C10H14N4O/c1-2-7(5-15)14-10-8-3-4-11-9(8)12-6-13-10/h3-4,6-7,15H,2,5H2,1H3,(H2,11,12,13,14)/t7-/m1/s1" 
A1A83 InChIKey         InChI                1.06    WSZBYLKYHUGZRO-SSDOTTSWSA-N                                                                                      
A1A83 SMILES_CANONICAL CACTVS               3.385   "CC[C@H](CO)Nc1ncnc2[nH]ccc12"                                                                                   
A1A83 SMILES           CACTVS               3.385   "CC[CH](CO)Nc1ncnc2[nH]ccc12"                                                                                    
A1A83 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@H](CO)Nc1c2cc[nH]c2ncn1"                                                                                   
A1A83 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(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 
A1A83 "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol"     
A1A83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-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 
A1A83 "Create component" 2024-09-22 RCSB 
A1A83 "Initial release"  2025-06-11 RCSB 
# 
