data_A1A9L
# 
_chem_comp.id                                    A1A9L 
_chem_comp.name                                  "(2S)-3-[(3S)-oxolan-3-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                               "C13 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                     2024-09-23 
_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                        262.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9L 
_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        7HE9 
_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 
A1A9L N2  N1  N 0 1 Y N N N N N 15.014 -0.307 3.956  -1.357 -0.583 -1.511 N2  A1A9L 1  
A1A9L C3  C1  C 0 1 N N N N N N 14.151 -0.331 -0.031 2.355  -1.050 0.463  C3  A1A9L 2  
A1A9L C6  C2  C 0 1 N N N N N N 10.464 0.383  0.394  4.519  2.000  0.245  C6  A1A9L 3  
A1A9L C9  C3  C 0 1 Y N N N N N 14.931 -0.182 5.315  -2.460 -0.257 -2.160 C9  A1A9L 4  
A1A9L C12 C4  C 0 1 Y N N N N N 15.762 3.469  3.635  -2.498 0.827  1.804  C12 A1A9L 5  
A1A9L C1  C5  C 0 1 N N N N N N 16.717 -0.568 0.276  0.762  -2.834 -0.259 C1  A1A9L 6  
A1A9L C10 C6  C 0 1 Y N N N N N 15.350 2.025  5.333  -3.421 0.683  -0.292 C10 A1A9L 7  
A1A9L C11 C7  C 0 1 Y N N N N N 15.467 2.078  3.921  -2.265 0.354  0.440  C11 A1A9L 8  
A1A9L C13 C8  C 0 1 Y N N N N N 15.798 4.168  4.818  -3.719 1.386  1.817  C13 A1A9L 9  
A1A9L C2  C9  C 0 1 N N S N N N 15.320 -0.419 0.981  1.029  -1.328 -0.249 C2  A1A9L 10 
A1A9L C4  C10 C 0 1 N N S N N N 12.862 0.259  0.583  2.683  0.441  0.365  C4  A1A9L 11 
A1A9L C5  C11 C 0 1 N N N N N N 11.745 0.537  -0.422 4.049  0.759  1.033  C5  A1A9L 12 
A1A9L C7  C12 C 0 1 N N N N N N 12.129 -0.686 1.548  2.970  0.855  -1.101 C7  A1A9L 13 
A1A9L C8  C13 C 0 1 Y N N N N N 15.289 0.827  3.214  -1.214 -0.300 -0.219 C8  A1A9L 14 
A1A9L N1  N2  N 0 1 N N N N N N 15.380 0.749  1.864  -0.057 -0.644 0.458  N1  A1A9L 15 
A1A9L N3  N3  N 0 1 Y N N N N N 15.074 0.899  6.046  -3.470 0.358  -1.583 N3  A1A9L 16 
A1A9L N4  N4  N 0 1 Y N N N N N 15.557 3.274  5.846  -4.281 1.305  0.569  N4  A1A9L 17 
A1A9L O1  O1  O 0 1 N N N N N N 16.801 -1.750 -0.408 0.807  -3.335 1.078  O1  A1A9L 18 
A1A9L O2  O2  O 0 1 N N N N N N 10.790 -0.324 1.558  3.819  2.009  -1.005 O2  A1A9L 19 
A1A9L H6  H1  H 0 1 N N N N N N 13.931 -1.343 -0.401 2.271  -1.335 1.512  H6  A1A9L 20 
A1A9L H7  H2  H 0 1 N N N N N N 14.462 0.307  -0.871 3.149  -1.629 -0.009 H7  A1A9L 21 
A1A9L H11 H3  H 0 1 N N N N N N 10.064 1.374  0.656  4.285  2.905  0.806  H11 A1A9L 22 
A1A9L H10 H4  H 0 1 N N N N N N 9.714  -0.174 -0.186 5.593  1.942  0.067  H10 A1A9L 23 
A1A9L H15 H5  H 0 1 N N N N N N 14.720 -1.091 5.858  -2.535 -0.504 -3.209 H15 A1A9L 24 
A1A9L H16 H6  H 0 1 N N N N N N 15.927 3.887  2.653  -1.819 0.743  2.639  H16 A1A9L 25 
A1A9L H5  H7  H 0 1 N N N N N N 17.509 -0.537 1.039  -0.222 -3.026 -0.686 H5  A1A9L 26 
A1A9L H4  H8  H 0 1 N N N N N N 16.854 0.265  -0.429 1.522  -3.334 -0.860 H4  A1A9L 27 
A1A9L H17 H9  H 0 1 N N N N N N 15.982 5.227  4.926  -4.189 1.831  2.682  H17 A1A9L 28 
A1A9L H1  H10 H 0 1 N N N N N N 15.163 -1.318 1.595  1.083  -0.961 -1.274 H1  A1A9L 29 
A1A9L H2  H11 H 0 1 N N N N N N 13.112 1.190  1.112  1.885  1.046  0.795  H2  A1A9L 30 
A1A9L H9  H12 H 0 1 N N N N N N 11.772 -0.190 -1.247 4.746  -0.069 0.904  H9  A1A9L 31 
A1A9L H8  H13 H 0 1 N N N N N N 11.829 1.556  -0.828 3.918  0.996  2.089  H8  A1A9L 32 
A1A9L H13 H14 H 0 1 N N N N N N 12.233 -1.726 1.205  3.483  0.050  -1.628 H13 A1A9L 33 
A1A9L H12 H15 H 0 1 N N N N N N 12.551 -0.589 2.559  2.041  1.110  -1.610 H12 A1A9L 34 
A1A9L H14 H16 H 0 1 N N N N N N 16.264 1.168  1.655  0.034  -0.433 1.400  H14 A1A9L 35 
A1A9L H18 H17 H 0 1 N N N N N N 15.537 3.507  6.818  -5.160 1.641  0.332  H18 A1A9L 36 
A1A9L H3  H18 H 0 1 N N N N N N 17.653 -1.816 -0.824 0.646  -4.286 1.148  H3  A1A9L 37 
# 
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 
A1A9L C5  C6  SING N N 1  
A1A9L C5  C4  SING N N 2  
A1A9L O1  C1  SING N N 3  
A1A9L C3  C4  SING N N 4  
A1A9L C3  C2  SING N N 5  
A1A9L C1  C2  SING N N 6  
A1A9L C6  O2  SING N N 7  
A1A9L C4  C7  SING N N 8  
A1A9L C2  N1  SING N N 9  
A1A9L C7  O2  SING N N 10 
A1A9L N1  C8  SING N N 11 
A1A9L C8  C11 DOUB Y N 12 
A1A9L C8  N2  SING Y N 13 
A1A9L C12 C11 SING Y N 14 
A1A9L C12 C13 DOUB Y N 15 
A1A9L C11 C10 SING Y N 16 
A1A9L N2  C9  DOUB Y N 17 
A1A9L C13 N4  SING Y N 18 
A1A9L C9  N3  SING Y N 19 
A1A9L C10 N4  SING Y N 20 
A1A9L C10 N3  DOUB Y N 21 
A1A9L C3  H6  SING N N 22 
A1A9L C3  H7  SING N N 23 
A1A9L C6  H11 SING N N 24 
A1A9L C6  H10 SING N N 25 
A1A9L C9  H15 SING N N 26 
A1A9L C12 H16 SING N N 27 
A1A9L C1  H5  SING N N 28 
A1A9L C1  H4  SING N N 29 
A1A9L C13 H17 SING N N 30 
A1A9L C2  H1  SING N N 31 
A1A9L C4  H2  SING N N 32 
A1A9L C5  H9  SING N N 33 
A1A9L C5  H8  SING N N 34 
A1A9L C7  H13 SING N N 35 
A1A9L C7  H12 SING N N 36 
A1A9L N1  H14 SING N N 37 
A1A9L N4  H18 SING N N 38 
A1A9L O1  H3  SING N N 39 
# 
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 
A1A9L SMILES           ACDLabs              14.52   "OCC(Nc1ncnc2[NH]ccc12)CC1CCOC1"                                                                                                    
A1A9L InChI            InChI                1.06    "InChI=1S/C13H18N4O2/c18-6-10(5-9-2-4-19-7-9)17-13-11-1-3-14-12(11)15-8-16-13/h1,3,8-10,18H,2,4-7H2,(H2,14,15,16,17)/t9-,10+/m1/s1" 
A1A9L InChIKey         InChI                1.06    IQSKJCULNBRZEE-ZJUUUORDSA-N                                                                                                         
A1A9L SMILES_CANONICAL CACTVS               3.385   "OC[C@H](C[C@H]1CCOC1)Nc2ncnc3[nH]ccc23"                                                                                            
A1A9L SMILES           CACTVS               3.385   "OC[CH](C[CH]1CCOC1)Nc2ncnc3[nH]ccc23"                                                                                              
A1A9L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@@H](C[C@H]3CCOC3)CO"                                                                                         
A1A9L SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC(CC3CCOC3)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 
A1A9L "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-[(3S)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"        
A1A9L "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-[(3~{S})-oxolan-3-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 
A1A9L "Create component" 2024-09-23 RCSB 
A1A9L "Initial release"  2025-06-11 RCSB 
# 
