data_A1A9G
# 
_chem_comp.id                                    A1A9G 
_chem_comp.name                                  "(2S)-3-(1,3-dioxolan-2-yl)-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                               "C12 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-23 
_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                        264.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9G 
_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        7HE4 
_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 
A1A9G N2  N1  N 0 1 Y N N N N N 14.760 -0.255 4.098  -1.391 -0.655 -1.491 N2  A1A9G 1  
A1A9G C3  C1  C 0 1 N N N N N N 13.510 -0.494 0.080  2.359  -0.990 0.438  C3  A1A9G 2  
A1A9G C6  C2  C 0 1 N N N N N N 11.596 1.878  0.750  4.557  1.835  0.217  C6  A1A9G 3  
A1A9G C9  C3  C 0 1 Y N N N N N 15.413 2.075  5.252  -3.448 0.644  -0.297 C9  A1A9G 4  
A1A9G C12 C4  C 0 1 Y N N N N N 15.876 4.178  4.574  -3.719 1.442  1.783  C12 A1A9G 5  
A1A9G C1  C5  C 0 1 N N N N N N 15.895 -1.195 0.700  0.775  -2.823 -0.172 C1  A1A9G 6  
A1A9G C10 C6  C 0 1 Y N N N N N 15.307 2.082  3.830  -2.276 0.363  0.430  C10 A1A9G 7  
A1A9G C11 C7  C 0 1 Y N N N N N 15.617 3.437  3.419  -2.491 0.896  1.773  C11 A1A9G 8  
A1A9G C2  C8  C 0 1 N N S N N N 14.553 -0.611 1.266  1.025  -1.315 -0.237 C2  A1A9G 9  
A1A9G C4  C9  C 0 1 N N N N N N 12.010 -0.384 0.548  2.669  0.498  0.265  C4  A1A9G 10 
A1A9G C5  C10 C 0 1 N N N N N N 11.105 1.385  -0.627 3.704  2.022  -1.057 C5  A1A9G 11 
A1A9G C7  C11 C 0 1 Y N N N N N 14.956 0.833  3.277  -1.229 -0.311 -0.216 C7  A1A9G 12 
A1A9G C8  C12 C 0 1 Y N N N N N 14.895 -0.100 5.438  -2.508 -0.372 -2.136 C8  A1A9G 13 
A1A9G N1  N2  N 0 1 N N N N N N 14.820 0.678  1.890  -0.057 -0.611 0.456  N1  A1A9G 14 
A1A9G N3  N3  N 0 1 Y N N N N N 15.221 1.026  6.091  -3.515 0.258  -1.570 N3  A1A9G 15 
A1A9G N4  N4  N 0 1 Y N N N N N 15.758 3.345  5.657  -4.301 1.297  0.550  N4  A1A9G 16 
A1A9G O1  O1  O 0 1 N N N N N N 15.582 -2.442 0.141  0.848  -3.260 1.186  O1  A1A9G 17 
A1A9G O2  O2  O 0 1 N N N N N N 11.229 -0.038 -0.589 2.946  0.790  -1.122 O2  A1A9G 18 
A1A9G O3  O3  O 0 1 N N N N N N 11.801 0.670  1.497  3.860  0.843  0.992  O3  A1A9G 19 
A1A9G H6  H1  H 0 1 N N N N N N 13.609 -1.386 -0.555 2.296  -1.227 1.500  H6  A1A9G 20 
A1A9G H5  H2  H 0 1 N N N N N N 13.755 0.403  -0.507 3.152  -1.582 -0.020 H5  A1A9G 21 
A1A9G H11 H3  H 0 1 N N N N N N 12.536 2.441  0.652  5.554  1.480  -0.044 H11 A1A9G 22 
A1A9G H10 H4  H 0 1 N N N N N N 10.837 2.512  1.232  4.622  2.772  0.771  H10 A1A9G 23 
A1A9G H15 H5  H 0 1 N N N N N N 16.127 5.228  4.608  -4.178 1.922  2.634  H15 A1A9G 24 
A1A9G H3  H6  H 0 1 N N N N N N 16.629 -1.315 1.511  -0.214 -3.045 -0.573 H3  A1A9G 25 
A1A9G H4  H7  H 0 1 N N N N N N 16.306 -0.526 -0.070 1.531  -3.342 -0.762 H4  A1A9G 26 
A1A9G H14 H8  H 0 1 N N N N N N 15.643 3.806  2.404  -1.797 0.859  2.600  H14 A1A9G 27 
A1A9G H1  H9  H 0 1 N N N N N N 14.153 -1.314 2.011  1.058  -0.996 -1.279 H1  A1A9G 28 
A1A9G H7  H10 H 0 1 N N N N N N 11.695 -1.353 0.963  1.829  1.099  0.614  H7  A1A9G 29 
A1A9G H8  H11 H 0 1 N N N N N N 11.729 1.804  -1.430 3.039  2.879  -0.953 H8  A1A9G 30 
A1A9G H9  H12 H 0 1 N N N N N N 10.056 1.675  -0.788 4.340  2.130  -1.935 H9  A1A9G 31 
A1A9G H13 H13 H 0 1 N N N N N N 14.722 -0.976 6.045  -2.598 -0.669 -3.170 H13 A1A9G 32 
A1A9G H12 H14 H 0 1 N N N N N N 15.675 1.008  1.489  0.048  -0.354 1.385  H12 A1A9G 33 
A1A9G H16 H15 H 0 1 N N N N N N 15.902 3.621  6.607  -5.187 1.612  0.312  H16 A1A9G 34 
A1A9G H2  H16 H 0 1 N N N N N N 16.369 -2.836 -0.217 0.699  -4.209 1.303  H2  A1A9G 35 
# 
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 
A1A9G C5  O2  SING N N 1  
A1A9G C5  C6  SING N N 2  
A1A9G O2  C4  SING N N 3  
A1A9G C3  C4  SING N N 4  
A1A9G C3  C2  SING N N 5  
A1A9G O1  C1  SING N N 6  
A1A9G C4  O3  SING N N 7  
A1A9G C1  C2  SING N N 8  
A1A9G C6  O3  SING N N 9  
A1A9G C2  N1  SING N N 10 
A1A9G N1  C7  SING N N 11 
A1A9G C7  C10 DOUB Y N 12 
A1A9G C7  N2  SING Y N 13 
A1A9G C11 C10 SING Y N 14 
A1A9G C11 C12 DOUB Y N 15 
A1A9G C10 C9  SING Y N 16 
A1A9G N2  C8  DOUB Y N 17 
A1A9G C12 N4  SING Y N 18 
A1A9G C9  N4  SING Y N 19 
A1A9G C9  N3  DOUB Y N 20 
A1A9G C8  N3  SING Y N 21 
A1A9G C3  H6  SING N N 22 
A1A9G C3  H5  SING N N 23 
A1A9G C6  H11 SING N N 24 
A1A9G C6  H10 SING N N 25 
A1A9G C12 H15 SING N N 26 
A1A9G C1  H3  SING N N 27 
A1A9G C1  H4  SING N N 28 
A1A9G C11 H14 SING N N 29 
A1A9G C2  H1  SING N N 30 
A1A9G C4  H7  SING N N 31 
A1A9G C5  H8  SING N N 32 
A1A9G C5  H9  SING N N 33 
A1A9G C8  H13 SING N N 34 
A1A9G N1  H12 SING N N 35 
A1A9G N4  H16 SING N N 36 
A1A9G O1  H2  SING N N 37 
# 
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 
A1A9G SMILES           ACDLabs              14.52   "OCC(Nc1ncnc2[NH]ccc12)CC1OCCO1"                                                                                                
A1A9G InChI            InChI                1.06    "InChI=1S/C12H16N4O3/c17-6-8(5-10-18-3-4-19-10)16-12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8,10,17H,3-6H2,(H2,13,14,15,16)/t8-/m0/s1" 
A1A9G InChIKey         InChI                1.06    KWDGFLYGMXPXHM-QMMMGPOBSA-N                                                                                                     
A1A9G SMILES_CANONICAL CACTVS               3.385   "OC[C@H](CC1OCCO1)Nc2ncnc3[nH]ccc23"                                                                                            
A1A9G SMILES           CACTVS               3.385   "OC[CH](CC1OCCO1)Nc2ncnc3[nH]ccc23"                                                                                             
A1A9G SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@@H](CC3OCCO3)CO"                                                                                         
A1A9G SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC(CC3OCCO3)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 
A1A9G "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-(1,3-dioxolan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-(1,3-dioxolan-2-yl)-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 
A1A9G "Create component" 2024-09-23 RCSB 
A1A9G "Initial release"  2025-06-11 RCSB 
# 
