data_A1A63
# 
_chem_comp.id                                    A1A63 
_chem_comp.name                                  "(2S)-3-(benzyloxy)-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                               "C16 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-16 
_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                        298.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A63 
_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        7HD5 
_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 
A1A63 N2  N1  N 0 1 Y N N N N N 14.908 -0.192 3.592  -3.174 -1.528 -0.019 N2  A1A63 1  
A1A63 C3  C1  C 0 1 N N N N N N 13.335 -0.306 0.211  0.840  -1.789 1.289  C3  A1A63 2  
A1A63 C6  C2  C 0 1 Y N N N N N 10.431 0.174  -1.441 3.929  1.460  0.774  C6  A1A63 3  
A1A63 C9  C3  C 0 1 Y N N N N N 8.690  2.252  -2.169 5.654  0.381  -1.097 C9  A1A63 4  
A1A63 C12 C4  C 0 1 Y N N N N N 14.945 -0.199 4.986  -4.472 -1.430 -0.241 C12 A1A63 5  
A1A63 C14 C5  C 0 1 Y N N N N N 15.344 2.190  3.683  -3.043 0.813  0.078  C14 A1A63 6  
A1A63 C1  C6  C 0 1 N N N N N N 15.759 -1.252 0.653  -0.081 -2.343 -0.966 C1  A1A63 7  
A1A63 C10 C7  C 0 1 Y N N N N N 9.899  2.540  -1.490 4.815  -0.445 -0.373 C10 A1A63 8  
A1A63 C11 C8  C 0 1 Y N N N N N 15.100 0.991  2.909  -2.422 -0.444 0.146  C11 A1A63 9  
A1A63 C13 C9  C 0 1 Y N N N N N 15.355 2.026  5.117  -4.428 0.869  -0.161 C13 A1A63 10 
A1A63 C15 C10 C 0 1 Y N N N N N 15.603 3.615  3.458  -2.593 2.198  0.200  C15 A1A63 11 
A1A63 C16 C11 C 0 1 Y N N N N N 15.748 4.222  4.706  -3.677 2.974  0.037  C16 A1A63 12 
A1A63 C2  C12 C 0 1 N N S N N N 14.910 0.061  0.395  -0.434 -1.873 0.446  C2  A1A63 13 
A1A63 C4  C13 C 0 1 N N N N N N 12.159 1.826  -0.355 3.025  -0.804 1.339  C4  A1A63 14 
A1A63 C5  C14 C 0 1 Y N N N N N 10.796 1.504  -1.111 3.948  0.095  0.558  C5  A1A63 15 
A1A63 C7  C15 C 0 1 Y N N N N N 9.215  -0.118 -2.115 4.773  2.286  0.055  C7  A1A63 16 
A1A63 C8  C16 C 0 1 Y N N N N N 8.344  0.924  -2.482 5.635  1.746  -0.881 C8  A1A63 17 
A1A63 N1  N2  N 0 1 N N N N N N 15.093 1.101  1.480  -1.063 -0.552 0.379  N1  A1A63 18 
A1A63 N3  N3  N 0 1 Y N N N N N 15.156 0.858  5.798  -5.095 -0.274 -0.312 N3  A1A63 19 
A1A63 N4  N4  N 0 1 Y N N N N N 15.599 3.256  5.635  -4.781 2.191  -0.179 N4  A1A63 20 
A1A63 O1  O1  O 0 1 N N N N N N 15.380 -2.199 -0.318 0.913  -1.479 -1.521 O1  A1A63 21 
A1A63 O2  O2  O 0 1 N N N N N N 12.490 0.812  0.620  1.792  -0.951 0.631  O2  A1A63 22 
A1A63 H6  H1  H 0 1 N N N N N N 13.140 -0.537 -0.847 0.602  -1.371 2.267  H6  A1A63 23 
A1A63 H5  H2  H 0 1 N N N N N N 13.095 -1.184 0.829  1.260  -2.787 1.414  H5  A1A63 24 
A1A63 H9  H3  H 0 1 N N N N N N 11.093 -0.636 -1.174 3.252  1.883  1.502  H9  A1A63 25 
A1A63 H12 H4  H 0 1 N N N N N N 8.028  3.058  -2.449 6.331  -0.041 -1.825 H12 A1A63 26 
A1A63 H15 H5  H 0 1 N N N N N N 14.788 -1.153 5.468  -5.046 -2.336 -0.369 H15 A1A63 27 
A1A63 H4  H6  H 0 1 N N N N N N 15.550 -1.642 1.660  0.305  -3.361 -0.925 H4  A1A63 28 
A1A63 H3  H7  H 0 1 N N N N N N 16.832 -1.029 0.561  -0.973 -2.318 -1.592 H3  A1A63 29 
A1A63 H13 H8  H 0 1 N N N N N N 10.144 3.565  -1.256 4.836  -1.513 -0.536 H13 A1A63 30 
A1A63 H16 H9  H 0 1 N N N N N N 15.670 4.107  2.499  -1.583 2.533  0.387  H16 A1A63 31 
A1A63 H17 H10 H 0 1 N N N N N N 15.943 5.268  4.893  -3.678 4.054  0.071  H17 A1A63 32 
A1A63 H1  H11 H 0 1 N N N N N N 15.252 0.493  -0.557 -1.125 -2.582 0.902  H1  A1A63 33 
A1A63 H7  H12 H 0 1 N N N N N N 12.970 1.885  -1.095 3.490  -1.782 1.464  H7  A1A63 34 
A1A63 H8  H13 H 0 1 N N N N N N 12.060 2.794  0.159  2.832  -0.365 2.318  H8  A1A63 35 
A1A63 H10 H14 H 0 1 N N N N N N 8.959  -1.141 -2.346 4.758  3.352  0.223  H10 A1A63 36 
A1A63 H11 H15 H 0 1 N N N N N N 7.420  0.707  -2.998 6.291  2.391  -1.447 H11 A1A63 37 
A1A63 H14 H16 H 0 1 N N N N N N 15.981 1.510  1.269  -0.526 0.247  0.497  H14 A1A63 38 
A1A63 H18 H17 H 0 1 N N N N N N 15.663 3.431  6.618  -5.680 2.525  -0.325 H18 A1A63 39 
A1A63 H2  H18 H 0 1 N N N N N N 15.874 -3.000 -0.189 1.186  -1.718 -2.418 H2  A1A63 40 
# 
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 
A1A63 C8  C9  DOUB Y N 1  
A1A63 C8  C7  SING Y N 2  
A1A63 C9  C10 SING Y N 3  
A1A63 C7  C6  DOUB Y N 4  
A1A63 C10 C5  DOUB Y N 5  
A1A63 C6  C5  SING Y N 6  
A1A63 C5  C4  SING N N 7  
A1A63 C4  O2  SING N N 8  
A1A63 O1  C1  SING N N 9  
A1A63 C3  C2  SING N N 10 
A1A63 C3  O2  SING N N 11 
A1A63 C2  C1  SING N N 12 
A1A63 C2  N1  SING N N 13 
A1A63 N1  C11 SING N N 14 
A1A63 C11 N2  DOUB Y N 15 
A1A63 C11 C14 SING Y N 16 
A1A63 C15 C14 SING Y N 17 
A1A63 C15 C16 DOUB Y N 18 
A1A63 N2  C12 SING Y N 19 
A1A63 C14 C13 DOUB Y N 20 
A1A63 C16 N4  SING Y N 21 
A1A63 C12 N3  DOUB Y N 22 
A1A63 C13 N4  SING Y N 23 
A1A63 C13 N3  SING Y N 24 
A1A63 C3  H6  SING N N 25 
A1A63 C3  H5  SING N N 26 
A1A63 C6  H9  SING N N 27 
A1A63 C9  H12 SING N N 28 
A1A63 C12 H15 SING N N 29 
A1A63 C1  H4  SING N N 30 
A1A63 C1  H3  SING N N 31 
A1A63 C10 H13 SING N N 32 
A1A63 C15 H16 SING N N 33 
A1A63 C16 H17 SING N N 34 
A1A63 C2  H1  SING N N 35 
A1A63 C4  H7  SING N N 36 
A1A63 C4  H8  SING N N 37 
A1A63 C7  H10 SING N N 38 
A1A63 C8  H11 SING N N 39 
A1A63 N1  H14 SING N N 40 
A1A63 N4  H18 SING N N 41 
A1A63 O1  H2  SING N N 42 
# 
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 
A1A63 SMILES           ACDLabs              14.52   "OCC(COCc1ccccc1)Nc1ncnc2[NH]ccc21"                                                                                                        
A1A63 InChI            InChI                1.06    "InChI=1S/C16H18N4O2/c21-8-13(10-22-9-12-4-2-1-3-5-12)20-16-14-6-7-17-15(14)18-11-19-16/h1-7,11,13,21H,8-10H2,(H2,17,18,19,20)/t13-/m0/s1" 
A1A63 InChIKey         InChI                1.06    WUFXBETUVASVOF-ZDUSSCGKSA-N                                                                                                                
A1A63 SMILES_CANONICAL CACTVS               3.385   "OC[C@@H](COCc1ccccc1)Nc2ncnc3[nH]ccc23"                                                                                                   
A1A63 SMILES           CACTVS               3.385   "OC[CH](COCc1ccccc1)Nc2ncnc3[nH]ccc23"                                                                                                     
A1A63 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)COC[C@H](CO)Nc2c3cc[nH]c3ncn2"                                                                                                  
A1A63 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)COCC(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 
A1A63 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-(benzyloxy)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"       
A1A63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-phenylmethoxy-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 
A1A63 "Create component" 2024-09-16 RCSB 
A1A63 "Initial release"  2025-06-11 RCSB 
# 
