data_A1A5A
# 
_chem_comp.id                                    A1A5A 
_chem_comp.name                                  "(2R)-3-phenyl-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                               "C15 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                     2024-09-09 
_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                        268.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5A 
_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        7HCF 
_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 
A1A5A O1  O1  O 0 1 N N N N N N 15.602 -2.374 0.165  0.672  3.418  1.429  O1  A1A5A 1  
A1A5A C1  C1  C 0 1 N N N N N N 15.812 -1.331 1.096  0.622  3.102  0.036  C1  A1A5A 2  
A1A5A C2  C2  C 0 1 N N R N N N 14.796 -0.188 0.894  1.003  1.635  -0.169 C2  A1A5A 3  
A1A5A C3  C3  C 0 1 N N N N N N 13.320 -0.634 1.021  2.368  1.368  0.469  C3  A1A5A 4  
A1A5A C4  C4  C 0 1 Y N N N N N 12.343 0.261  0.272  2.799  -0.043 0.162  C4  A1A5A 5  
A1A5A C5  C5  C 0 1 Y N N N N N 12.182 1.614  0.642  3.537  -0.309 -0.976 C5  A1A5A 6  
A1A5A C6  C6  C 0 1 Y N N N N N 11.276 2.439  -0.052 3.931  -1.603 -1.258 C6  A1A5A 7  
A1A5A C7  C7  C 0 1 Y N N N N N 10.518 1.916  -1.117 3.588  -2.632 -0.401 C7  A1A5A 8  
A1A5A C8  C8  C 0 1 Y N N N N N 10.671 0.566  -1.489 2.850  -2.367 0.737  C8  A1A5A 9  
A1A5A C10 C9  C 0 1 Y N N N N N 15.110 0.975  3.142  -1.153 0.438  -0.233 C10 A1A5A 10 
A1A5A C11 C10 C 0 1 Y N N N N N 14.918 -0.105 5.199  -2.450 0.551  -2.139 C11 A1A5A 11 
A1A5A C12 C11 C 0 1 Y N N N N N 15.369 2.078  5.267  -3.278 -0.703 -0.397 C12 A1A5A 12 
A1A5A C13 C12 C 0 1 Y N N N N N 15.368 2.180  3.848  -2.130 -0.383 0.351  C13 A1A5A 13 
A1A5A C14 C13 C 0 1 Y N N N N N 15.648 3.550  3.508  -2.285 -1.050 1.642  C14 A1A5A 14 
A1A5A C15 C14 C 0 1 Y N N N N N 15.803 4.229  4.692  -3.458 -1.703 1.604  C15 A1A5A 15 
A1A5A C9  C15 C 0 1 Y N N N N N 11.578 -0.259 -0.795 2.461  -1.071 1.022  C9  A1A5A 16 
A1A5A N1  N1  N 0 1 N N N N N N 15.089 0.974  1.737  -0.005 0.777  0.459  N1  A1A5A 17 
A1A5A N2  N2  N 0 1 Y N N N N N 14.888 -0.155 3.861  -1.357 0.877  -1.472 N2  A1A5A 18 
A1A5A N3  N3  N 0 1 Y N N N N N 15.148 0.946  5.991  -3.391 -0.215 -1.631 N3  A1A5A 19 
A1A5A N4  N4  N 0 1 Y N N N N N 15.638 3.343  5.745  -4.061 -1.503 0.389  N4  A1A5A 20 
A1A5A H2  H1  H 0 1 N N N N N N 16.240 -3.063 0.311  0.442  4.334  1.633  H2  A1A5A 21 
A1A5A H4  H2  H 0 1 N N N N N N 15.703 -1.732 2.114  -0.387 3.272  -0.339 H4  A1A5A 22 
A1A5A H3  H3  H 0 1 N N N N N N 16.829 -0.934 0.966  1.323  3.738  -0.506 H3  A1A5A 23 
A1A5A H1  H4  H 0 1 N N N N N N 14.919 0.141  -0.149 1.051  1.417  -1.235 H1  A1A5A 24 
A1A5A H5  H5  H 0 1 N N N N N N 13.047 -0.631 2.087  3.100  2.067  0.065  H5  A1A5A 25 
A1A5A H6  H6  H 0 1 N N N N N N 13.231 -1.655 0.623  2.297  1.500  1.548  H6  A1A5A 26 
A1A5A H7  H7  H 0 1 N N N N N N 12.757 2.019  1.462  3.805  0.495  -1.646 H7  A1A5A 27 
A1A5A H8  H8  H 0 1 N N N N N N 11.162 3.474  0.233  4.507  -1.811 -2.147 H8  A1A5A 28 
A1A5A H9  H9  H 0 1 N N N N N N 9.821  2.548  -1.647 3.896  -3.644 -0.621 H9  A1A5A 29 
A1A5A H10 H10 H 0 1 N N N N N N 10.092 0.163  -2.307 2.582  -3.171 1.407  H10 A1A5A 30 
A1A5A H13 H11 H 0 1 N N N N N N 14.731 -1.040 5.706  -2.576 0.930  -3.142 H13 A1A5A 31 
A1A5A H14 H12 H 0 1 N N N N N N 15.722 3.965  2.513  -1.590 -1.024 2.468  H14 A1A5A 32 
A1A5A H15 H13 H 0 1 N N N N N N 16.019 5.283  4.787  -3.865 -2.297 2.409  H15 A1A5A 33 
A1A5A H11 H14 H 0 1 N N N N N N 11.689 -1.295 -1.081 1.884  -0.864 1.912  H11 A1A5A 34 
A1A5A H12 H15 H 0 1 N N N N N N 15.999 1.281  1.458  0.133  0.446  1.361  H12 A1A5A 35 
A1A5A H16 H16 H 0 1 N N N N N N 15.705 3.586  6.713  -4.918 -1.875 0.125  H16 A1A5A 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 
A1A5A C8  C7  DOUB Y N 1  
A1A5A C8  C9  SING Y N 2  
A1A5A C7  C6  SING Y N 3  
A1A5A C9  C4  DOUB Y N 4  
A1A5A C6  C5  DOUB Y N 5  
A1A5A O1  C1  SING N N 6  
A1A5A C4  C5  SING Y N 7  
A1A5A C4  C3  SING N N 8  
A1A5A C2  C3  SING N N 9  
A1A5A C2  C1  SING N N 10 
A1A5A C2  N1  SING N N 11 
A1A5A N1  C10 SING N N 12 
A1A5A C10 C13 DOUB Y N 13 
A1A5A C10 N2  SING Y N 14 
A1A5A C14 C13 SING Y N 15 
A1A5A C14 C15 DOUB Y N 16 
A1A5A C13 C12 SING Y N 17 
A1A5A N2  C11 DOUB Y N 18 
A1A5A C15 N4  SING Y N 19 
A1A5A C11 N3  SING Y N 20 
A1A5A C12 N4  SING Y N 21 
A1A5A C12 N3  DOUB Y N 22 
A1A5A O1  H2  SING N N 23 
A1A5A C1  H4  SING N N 24 
A1A5A C1  H3  SING N N 25 
A1A5A C2  H1  SING N N 26 
A1A5A C3  H5  SING N N 27 
A1A5A C3  H6  SING N N 28 
A1A5A C5  H7  SING N N 29 
A1A5A C6  H8  SING N N 30 
A1A5A C7  H9  SING N N 31 
A1A5A C8  H10 SING N N 32 
A1A5A C11 H13 SING N N 33 
A1A5A C14 H14 SING N N 34 
A1A5A C15 H15 SING N N 35 
A1A5A C9  H11 SING N N 36 
A1A5A N1  H12 SING N N 37 
A1A5A N4  H16 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 
A1A5A SMILES           ACDLabs              14.52   "OCC(Cc1ccccc1)Nc1ncnc2[NH]ccc21"                                                                                                  
A1A5A InChI            InChI                1.06    "InChI=1S/C15H16N4O/c20-9-12(8-11-4-2-1-3-5-11)19-15-13-6-7-16-14(13)17-10-18-15/h1-7,10,12,20H,8-9H2,(H2,16,17,18,19)/t12-/m1/s1" 
A1A5A InChIKey         InChI                1.06    UFJRTIGEGHHQOH-GFCCVEGCSA-N                                                                                                        
A1A5A SMILES_CANONICAL CACTVS               3.385   "OC[C@@H](Cc1ccccc1)Nc2ncnc3[nH]ccc23"                                                                                             
A1A5A SMILES           CACTVS               3.385   "OC[CH](Cc1ccccc1)Nc2ncnc3[nH]ccc23"                                                                                               
A1A5A SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C[C@H](CO)Nc2c3cc[nH]c3ncn2"                                                                                            
A1A5A SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CC(CO)Nc2c3cc[nH]c3ncn2"                                                                                                
# 
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 
A1A5A "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-3-phenyl-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 
A1A5A "Create component" 2024-09-09 RCSB 
A1A5A "Initial release"  2025-06-11 RCSB 
# 
