data_A1A7Z
# 
_chem_comp.id                                    A1A7Z 
_chem_comp.name                                  "(2S)-2-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 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                     2024-09-18 
_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                        254.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7Z 
_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        7HDA 
_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 
A1A7Z N2  N1  N 0 1 Y N N N N N 15.057 -0.301 3.773  -1.500 -1.624 -0.453 N2  A1A7Z 1  
A1A7Z C3  C1  C 0 1 Y N N N N N 15.377 0.777  2.977  -1.238 -0.365 -0.113 C3  A1A7Z 2  
A1A7Z C6  C2  C 0 1 Y N N N N N 15.579 2.058  3.625  -2.308 0.538  -0.026 C6  A1A7Z 3  
A1A7Z C9  C3  C 0 1 Y N N N N N 13.566 -0.380 0.214  2.445  -0.177 -0.232 C9  A1A7Z 4  
A1A7Z C12 C4  C 0 1 Y N N N N N 10.983 0.087  -0.891 4.798  1.178  -0.751 C12 A1A7Z 5  
A1A7Z C14 C5  C 0 1 Y N N N N N 12.623 -1.433 0.090  3.363  -0.703 -1.121 C14 A1A7Z 6  
A1A7Z C1  C6  C 0 1 N N N N N N 16.025 -0.984 -0.343 1.292  -1.677 1.371  C1  A1A7Z 7  
A1A7Z C10 C7  C 0 1 Y N N N N N 13.174 0.902  -0.225 2.700  1.029  0.393  C10 A1A7Z 8  
A1A7Z C11 C8  C 0 1 Y N N N N N 11.899 1.149  -0.773 3.877  1.707  0.133  C11 A1A7Z 9  
A1A7Z C13 C9  C 0 1 Y N N N N N 11.341 -1.202 -0.457 4.540  -0.026 -1.380 C13 A1A7Z 10 
A1A7Z C2  C10 C 0 1 N N S N N N 15.003 -0.629 0.829  1.162  -0.915 0.051  C2  A1A7Z 11 
A1A7Z C4  C11 C 0 1 Y N N N N N 14.933 -0.149 5.139  -2.736 -2.018 -0.702 C4  A1A7Z 12 
A1A7Z C5  C12 C 0 1 Y N N N N N 15.414 2.029  5.036  -3.608 0.073  -0.301 C5  A1A7Z 13 
A1A7Z C7  C13 C 0 1 Y N N N N N 15.913 3.436  3.333  -2.443 1.956  0.303  C7  A1A7Z 14 
A1A7Z C8  C14 C 0 1 Y N N N N N 15.936 4.161  4.512  -3.749 2.253  0.214  C8  A1A7Z 15 
A1A7Z N1  N2  N 0 1 N N N N N N 15.488 0.548  1.596  0.058  0.043  0.147  N1  A1A7Z 16 
A1A7Z N3  N3  N 0 1 Y N N N N N 15.088 0.970  5.851  -3.769 -1.207 -0.633 N3  A1A7Z 17 
A1A7Z N4  N4  N 0 1 Y N N N N N 15.633 3.294  5.580  -4.456 1.135  -0.147 N4  A1A7Z 18 
A1A7Z O1  O1  O 0 1 N N N N N N 17.158 -1.631 0.189  1.669  -0.771 2.409  O1  A1A7Z 19 
A1A7Z H12 H1  H 0 1 N N N N N N 10.005 0.262  -1.315 5.717  1.707  -0.954 H12 A1A7Z 20 
A1A7Z H14 H2  H 0 1 N N N N N N 12.889 -2.427 0.419  3.161  -1.643 -1.613 H14 A1A7Z 21 
A1A7Z H4  H3  H 0 1 N N N N N N 16.337 -0.058 -0.848 0.337  -2.139 1.620  H4  A1A7Z 22 
A1A7Z H3  H4  H 0 1 N N N N N N 15.532 -1.649 -1.068 2.054  -2.451 1.270  H3  A1A7Z 23 
A1A7Z H10 H5  H 0 1 N N N N N N 13.873 1.721  -0.138 1.981  1.443  1.084  H10 A1A7Z 24 
A1A7Z H11 H6  H 0 1 N N N N N N 11.628 2.142  -1.099 4.078  2.647  0.625  H11 A1A7Z 25 
A1A7Z H13 H7  H 0 1 N N N N N N 10.636 -2.015 -0.542 5.260  -0.439 -2.071 H13 A1A7Z 26 
A1A7Z H1  H8  H 0 1 N N N N N N 14.941 -1.499 1.499  0.962  -1.619 -0.757 H1  A1A7Z 27 
A1A7Z H6  H9  H 0 1 N N N N N N 14.681 -1.039 5.697  -2.905 -3.049 -0.975 H6  A1A7Z 28 
A1A7Z H7  H10 H 0 1 N N N N N N 16.113 3.836  2.350  -1.645 2.634  0.568  H7  A1A7Z 29 
A1A7Z H8  H11 H 0 1 N N N N N N 16.151 5.216  4.599  -4.179 3.226  0.399  H8  A1A7Z 30 
A1A7Z H5  H12 H 0 1 N N N N N N 16.470 0.587  1.410  0.236  0.965  0.394  H5  A1A7Z 31 
A1A7Z H9  H13 H 0 1 N N N N N N 15.584 3.540  6.548  -5.417 1.101  -0.274 H9  A1A7Z 32 
A1A7Z H2  H14 H 0 1 N N N N N N 17.763 -1.840 -0.513 1.770  -1.186 3.276  H2  A1A7Z 33 
# 
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 
A1A7Z C12 C11 DOUB Y N 1  
A1A7Z C12 C13 SING Y N 2  
A1A7Z C11 C10 SING Y N 3  
A1A7Z C13 C14 DOUB Y N 4  
A1A7Z C1  O1  SING N N 5  
A1A7Z C1  C2  SING N N 6  
A1A7Z C10 C9  DOUB Y N 7  
A1A7Z C14 C9  SING Y N 8  
A1A7Z C9  C2  SING N N 9  
A1A7Z C2  N1  SING N N 10 
A1A7Z N1  C3  SING N N 11 
A1A7Z C3  C6  DOUB Y N 12 
A1A7Z C3  N2  SING Y N 13 
A1A7Z C7  C6  SING Y N 14 
A1A7Z C7  C8  DOUB Y N 15 
A1A7Z C6  C5  SING Y N 16 
A1A7Z N2  C4  DOUB Y N 17 
A1A7Z C8  N4  SING Y N 18 
A1A7Z C5  N4  SING Y N 19 
A1A7Z C5  N3  DOUB Y N 20 
A1A7Z C4  N3  SING Y N 21 
A1A7Z C12 H12 SING N N 22 
A1A7Z C14 H14 SING N N 23 
A1A7Z C1  H4  SING N N 24 
A1A7Z C1  H3  SING N N 25 
A1A7Z C10 H10 SING N N 26 
A1A7Z C11 H11 SING N N 27 
A1A7Z C13 H13 SING N N 28 
A1A7Z C2  H1  SING N N 29 
A1A7Z C4  H6  SING N N 30 
A1A7Z C7  H7  SING N N 31 
A1A7Z C8  H8  SING N N 32 
A1A7Z N1  H5  SING N N 33 
A1A7Z N4  H9  SING N N 34 
A1A7Z O1  H2  SING N N 35 
# 
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 
A1A7Z SMILES           ACDLabs              14.52   "OCC(Nc1ncnc2[NH]ccc21)c1ccccc1"                                                                                             
A1A7Z InChI            InChI                1.06    "InChI=1S/C14H14N4O/c19-8-12(10-4-2-1-3-5-10)18-14-11-6-7-15-13(11)16-9-17-14/h1-7,9,12,19H,8H2,(H2,15,16,17,18)/t12-/m1/s1" 
A1A7Z InChIKey         InChI                1.06    IPVGUCNFSVUJNP-GFCCVEGCSA-N                                                                                                  
A1A7Z SMILES_CANONICAL CACTVS               3.385   "OC[C@@H](Nc1ncnc2[nH]ccc12)c3ccccc3"                                                                                        
A1A7Z SMILES           CACTVS               3.385   "OC[CH](Nc1ncnc2[nH]ccc12)c3ccccc3"                                                                                          
A1A7Z SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@@H](CO)Nc2c3cc[nH]c3ncn2"                                                                                      
A1A7Z SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(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 
A1A7Z "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol"  
A1A7Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-phenyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A7Z "Create component" 2024-09-18 RCSB 
A1A7Z "Initial release"  2025-06-11 RCSB 
# 
