data_A1A81
# 
_chem_comp.id                                    A1A81 
_chem_comp.name                                  "(2S)-3-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-21 
_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                        246.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A81 
_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        7HDS 
_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 
A1A81 N2  N1  N 0 1 Y N N N N N 14.861 -0.202 3.969  -1.188 -1.259 -1.195 N2  A1A81 1  
A1A81 C3  C1  C 0 1 N N N N N N 13.626 -0.137 -0.230 2.804  -0.676 0.074  C3  A1A81 2  
A1A81 C6  C2  C 0 1 N N N N N N 10.544 0.717  -0.526 3.632  2.624  -0.506 C6  A1A81 3  
A1A81 C9  C3  C 0 1 Y N N N N N 14.911 -0.089 5.341  -2.405 -1.292 -1.708 C9  A1A81 4  
A1A81 C12 C4  C 0 1 Y N N N N N 15.704 3.539  3.502  -1.975 1.423  1.347  C12 A1A81 5  
A1A81 C1  C5  C 0 1 N N N N N N 15.617 -1.481 0.626  1.332  -2.653 0.488  C1  A1A81 6  
A1A81 C10 C6  C 0 1 Y N N N N N 15.403 2.099  5.253  -3.177 0.338  -0.279 C10 A1A81 7  
A1A81 C11 C7  C 0 1 Y N N N N N 15.387 2.152  3.810  -1.895 0.408  0.299  C11 A1A81 8  
A1A81 C13 C8  C 0 1 Y N N N N N 15.873 4.232  4.695  -3.235 1.887  1.344  C13 A1A81 9  
A1A81 C2  C9  C 0 1 N N S N N N 14.466 -0.491 1.065  1.427  -1.287 -0.195 C2  A1A81 10 
A1A81 C4  C10 C 0 1 N N N N N N 12.649 1.056  -0.033 2.945  0.630  -0.709 C4  A1A81 11 
A1A81 C5  C11 C 0 1 N N N N N N 11.374 0.762  0.794  4.342  1.264  -0.604 C5  A1A81 12 
A1A81 C7  C12 C 0 1 N N N N N N 11.743 1.400  -1.244 2.416  1.861  0.046  C7  A1A81 13 
A1A81 C8  C13 C 0 1 Y N N N N N 15.089 0.893  3.169  -0.887 -0.432 -0.197 C8  A1A81 14 
A1A81 N1  N2  N 0 1 N N N N N N 15.025 0.710  1.769  0.388  -0.401 0.337  N1  A1A81 15 
A1A81 N3  N3  N 0 1 Y N N N N N 15.170 1.018  6.042  -3.380 -0.523 -1.274 N3  A1A81 16 
A1A81 N4  N4  N 0 1 Y N N N N N 15.697 3.339  5.707  -3.964 1.245  0.376  N4  A1A81 17 
A1A81 O1  O1  O 0 1 N N N N N N 16.515 -0.770 -0.192 1.631  -2.512 1.878  O1  A1A81 18 
A1A81 H6  H1  H 0 1 N N N N N N 13.040 -1.023 -0.517 2.910  -0.474 1.140  H6  A1A81 19 
A1A81 H5  H2  H 0 1 N N N N N N 14.326 0.117  -1.040 3.579  -1.375 -0.241 H5  A1A81 20 
A1A81 H10 H3  H 0 1 N N N N N N 9.622  1.317  -0.506 4.085  3.303  0.216  H10 A1A81 21 
A1A81 H11 H4  H 0 1 N N N N N N 10.314 -0.297 -0.886 3.452  3.093  -1.474 H11 A1A81 22 
A1A81 H15 H5  H 0 1 N N N N N N 14.721 -0.988 5.908  -2.607 -1.978 -2.517 H15 A1A81 23 
A1A81 H16 H6  H 0 1 N N N N N N 15.793 3.960  2.511  -1.174 1.740  1.999  H16 A1A81 24 
A1A81 H4  H7  H 0 1 N N N N N N 15.189 -2.325 0.065  0.323  -3.048 0.371  H4  A1A81 25 
A1A81 H3  H8  H 0 1 N N N N N N 16.142 -1.860 1.515  2.046  -3.338 0.030  H3  A1A81 26 
A1A81 H17 H9  H 0 1 N N N N N N 16.101 5.282  4.799  -3.618 2.650  2.006  H17 A1A81 27 
A1A81 H1  H10 H 0 1 N N N N N N 13.804 -1.031 1.757  1.287  -1.407 -1.269 H1  A1A81 28 
A1A81 H7  H11 H 0 1 N N N N N N 13.175 1.947  0.341  2.577  0.552  -1.732 H7  A1A81 29 
A1A81 H8  H12 H 0 1 N N N N N N 11.085 1.571  1.481  4.943  1.149  -1.506 H8  A1A81 30 
A1A81 H9  H13 H 0 1 N N N N N N 11.402 -0.191 1.342  4.880  0.987  0.303  H9  A1A81 31 
A1A81 H13 H14 H 0 1 N N N N N N 12.042 0.913  -2.184 2.427  1.747  1.130  H13 A1A81 32 
A1A81 H12 H15 H 0 1 N N N N N N 11.611 2.478  -1.416 1.462  2.228  -0.332 H12 A1A81 33 
A1A81 H14 H16 H 0 1 N N N N N N 15.970 0.785  1.451  0.595  0.206  1.065  H14 A1A81 34 
A1A81 H18 H17 H 0 1 N N N N N N 15.776 3.573  6.676  -4.900 1.411  0.183  H18 A1A81 35 
A1A81 H2  H18 H 0 1 N N N N N N 17.217 -1.347 -0.468 1.590  -3.341 2.375  H2  A1A81 36 
# 
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 
A1A81 C7  C6  SING N N 1  
A1A81 C7  C4  SING N N 2  
A1A81 C6  C5  SING N N 3  
A1A81 C3  C4  SING N N 4  
A1A81 C3  C2  SING N N 5  
A1A81 O1  C1  SING N N 6  
A1A81 C4  C5  SING N N 7  
A1A81 C1  C2  SING N N 8  
A1A81 C2  N1  SING N N 9  
A1A81 N1  C8  SING N N 10 
A1A81 C8  C11 DOUB Y N 11 
A1A81 C8  N2  SING Y N 12 
A1A81 C12 C11 SING Y N 13 
A1A81 C12 C13 DOUB Y N 14 
A1A81 C11 C10 SING Y N 15 
A1A81 N2  C9  DOUB Y N 16 
A1A81 C13 N4  SING Y N 17 
A1A81 C10 N4  SING Y N 18 
A1A81 C10 N3  DOUB Y N 19 
A1A81 C9  N3  SING Y N 20 
A1A81 C3  H6  SING N N 21 
A1A81 C3  H5  SING N N 22 
A1A81 C6  H10 SING N N 23 
A1A81 C6  H11 SING N N 24 
A1A81 C9  H15 SING N N 25 
A1A81 C12 H16 SING N N 26 
A1A81 C1  H4  SING N N 27 
A1A81 C1  H3  SING N N 28 
A1A81 C13 H17 SING N N 29 
A1A81 C2  H1  SING N N 30 
A1A81 C4  H7  SING N N 31 
A1A81 C5  H8  SING N N 32 
A1A81 C5  H9  SING N N 33 
A1A81 C7  H13 SING N N 34 
A1A81 C7  H12 SING N N 35 
A1A81 N1  H14 SING N N 36 
A1A81 N4  H18 SING N N 37 
A1A81 O1  H2  SING N N 38 
# 
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 
A1A81 SMILES           ACDLabs              14.52   "OCC(CC1CCC1)Nc1ncnc2[NH]ccc21"                                                                                                
A1A81 InChI            InChI                1.06    "InChI=1S/C13H18N4O/c18-7-10(6-9-2-1-3-9)17-13-11-4-5-14-12(11)15-8-16-13/h4-5,8-10,18H,1-3,6-7H2,(H2,14,15,16,17)/t10-/m0/s1" 
A1A81 InChIKey         InChI                1.06    ZCWWPABXDZEEKQ-JTQLQIEISA-N                                                                                                    
A1A81 SMILES_CANONICAL CACTVS               3.385   "OC[C@H](CC1CCC1)Nc2ncnc3[nH]ccc23"                                                                                            
A1A81 SMILES           CACTVS               3.385   "OC[CH](CC1CCC1)Nc2ncnc3[nH]ccc23"                                                                                             
A1A81 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@@H](CC3CCC3)CO"                                                                                         
A1A81 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC(CC3CCC3)CO"                                                                                              
# 
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 
A1A81 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-cyclobutyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-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 
A1A81 "Create component" 2024-09-21 RCSB 
A1A81 "Initial release"  2025-06-11 RCSB 
# 
