data_A1A60
# 
_chem_comp.id                                    A1A60 
_chem_comp.name                                  "(2S)-3-(furan-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 H14 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                        258.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A60 
_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        7HD2 
_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 
A1A60 N2  N1  N 0 1 Y N N N N N 14.947 -0.155 3.826  -1.176 -0.911 -1.447 N2  A1A60 1  
A1A60 C3  C1  C 0 1 N N N N N N 14.184 0.023  -0.458 2.617  -1.040 0.422  C3  A1A60 2  
A1A60 C6  C2  C 0 1 Y N N N N N 10.681 1.191  -0.765 3.648  2.207  -0.966 C6  A1A60 3  
A1A60 C9  C3  C 0 1 Y N N N N N 14.982 -0.041 5.188  -2.307 -0.698 -2.094 C9  A1A60 4  
A1A60 C12 C4  C 0 1 Y N N N N N 15.712 3.604  3.486  -2.201 0.996  1.649  C12 A1A60 5  
A1A60 C1  C5  C 0 1 N N N N N N 16.050 -1.256 0.769  1.019  -2.925 0.055  C1  A1A60 6  
A1A60 C10 C6  C 0 1 Y N N N N N 15.420 2.133  5.191  -3.205 0.518  -0.359 C10 A1A60 7  
A1A60 C11 C7  C 0 1 Y N N N N N 15.426 2.223  3.766  -2.017 0.316  0.368  C11 A1A60 8  
A1A60 C13 C8  C 0 1 Y N N N N N 15.855 4.298  4.670  -3.428 1.543  1.625  C13 A1A60 9  
A1A60 C2  C9  C 0 1 N N S N N N 14.794 -0.340 0.962  1.268  -1.435 -0.183 C2  A1A60 10 
A1A60 C4  C10 C 0 1 Y N N N N N 12.865 0.711  -0.402 2.918  0.397  0.082  C4  A1A60 11 
A1A60 C5  C11 C 0 1 Y N N N N N 12.470 1.871  0.221  2.581  1.479  0.806  C5  A1A60 12 
A1A60 C7  C12 C 0 1 Y N N N N N 11.659 0.272  -1.061 3.603  0.866  -1.062 C7  A1A60 13 
A1A60 C8  C13 C 0 1 Y N N N N N 15.171 0.986  3.099  -0.984 -0.428 -0.223 C8  A1A60 14 
A1A60 N1  N2  N 0 1 N N N N N N 15.139 0.860  1.729  0.202  -0.655 0.452  N1  A1A60 15 
A1A60 N3  N3  N 0 1 Y N N N N N 15.194 1.021  5.955  -3.301 -0.006 -1.579 N3  A1A60 16 
A1A60 N4  N4  N 0 1 Y N N N N N 15.677 3.380  5.713  -4.038 1.263  0.429  N4  A1A60 17 
A1A60 O1  O1  O 0 1 N N N N N N 15.652 -2.366 0.040  1.122  -3.210 1.451  O1  A1A60 18 
A1A60 O2  O2  O 0 1 Y N N N N N 11.163 2.168  0.029  3.030  2.573  0.169  O2  A1A60 19 
A1A60 H5  H1  H 0 1 N N N N N N 14.062 -0.909 -1.029 2.578  -1.158 1.505  H5  A1A60 20 
A1A60 H6  H2  H 0 1 N N N N N N 14.894 0.682  -0.979 3.399  -1.681 0.014  H6  A1A60 21 
A1A60 H8  H3  H 0 1 N N N N N N 9.663  1.138  -1.121 4.106  2.876  -1.679 H8  A1A60 22 
A1A60 H11 H4  H 0 1 N N N N N N 14.810 -0.962 5.725  -2.421 -1.108 -3.087 H11 A1A60 23 
A1A60 H12 H5  H 0 1 N N N N N N 15.801 4.033  2.499  -1.489 1.048  2.459  H12 A1A60 24 
A1A60 H3  H6  H 0 1 N N N N N N 16.439 -1.571 1.749  0.021  -3.188 -0.296 H3  A1A60 25 
A1A60 H4  H7  H 0 1 N N N N N N 16.832 -0.709 0.222  1.761  -3.509 -0.491 H4  A1A60 26 
A1A60 H13 H8  H 0 1 N N N N N N 16.065 5.352  4.773  -3.868 2.116  2.427  H13 A1A60 27 
A1A60 H1  H9  H 0 1 N N N N N N 14.036 -0.916 1.513  1.277  -1.234 -1.254 H1  A1A60 28 
A1A60 H7  H10 H 0 1 N N N N N N 13.137 2.486  0.807  2.042  1.470  1.742  H7  A1A60 29 
A1A60 H9  H11 H 0 1 N N N N N N 11.546 -0.612 -1.671 4.011  0.264  -1.860 H9  A1A60 30 
A1A60 H10 H12 H 0 1 N N N N N N 16.060 1.103  1.426  0.328  -0.297 1.344  H10 A1A60 31 
A1A60 H14 H13 H 0 1 N N N N N N 15.729 3.598  6.688  -4.929 1.553  0.178  H14 A1A60 32 
A1A60 H2  H14 H 0 1 N N N N N N 16.396 -2.942 -0.093 0.976  -4.139 1.676  H2  A1A60 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 
A1A60 C7  C6  DOUB Y N 1  
A1A60 C7  C4  SING Y N 2  
A1A60 C6  O2  SING Y N 3  
A1A60 C3  C4  SING N N 4  
A1A60 C3  C2  SING N N 5  
A1A60 C4  C5  DOUB Y N 6  
A1A60 O2  C5  SING Y N 7  
A1A60 O1  C1  SING N N 8  
A1A60 C1  C2  SING N N 9  
A1A60 C2  N1  SING N N 10 
A1A60 N1  C8  SING N N 11 
A1A60 C8  C11 DOUB Y N 12 
A1A60 C8  N2  SING Y N 13 
A1A60 C12 C11 SING Y N 14 
A1A60 C12 C13 DOUB Y N 15 
A1A60 C11 C10 SING Y N 16 
A1A60 N2  C9  DOUB Y N 17 
A1A60 C13 N4  SING Y N 18 
A1A60 C9  N3  SING Y N 19 
A1A60 C10 N4  SING Y N 20 
A1A60 C10 N3  DOUB Y N 21 
A1A60 C3  H5  SING N N 22 
A1A60 C3  H6  SING N N 23 
A1A60 C6  H8  SING N N 24 
A1A60 C9  H11 SING N N 25 
A1A60 C12 H12 SING N N 26 
A1A60 C1  H3  SING N N 27 
A1A60 C1  H4  SING N N 28 
A1A60 C13 H13 SING N N 29 
A1A60 C2  H1  SING N N 30 
A1A60 C5  H7  SING N N 31 
A1A60 C7  H9  SING N N 32 
A1A60 N1  H10 SING N N 33 
A1A60 N4  H14 SING N N 34 
A1A60 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 
A1A60 SMILES           ACDLabs              14.52   "OCC(Nc1ncnc2[NH]ccc12)Cc1ccoc1"                                                                                                 
A1A60 InChI            InChI                1.06    "InChI=1S/C13H14N4O2/c18-6-10(5-9-2-4-19-7-9)17-13-11-1-3-14-12(11)15-8-16-13/h1-4,7-8,10,18H,5-6H2,(H2,14,15,16,17)/t10-/m0/s1" 
A1A60 InChIKey         InChI                1.06    DRRISQDXFXMSDV-JTQLQIEISA-N                                                                                                      
A1A60 SMILES_CANONICAL CACTVS               3.385   "OC[C@H](Cc1cocc1)Nc2ncnc3[nH]ccc23"                                                                                             
A1A60 SMILES           CACTVS               3.385   "OC[CH](Cc1cocc1)Nc2ncnc3[nH]ccc23"                                                                                              
A1A60 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@@H](Cc3ccoc3)CO"                                                                                          
A1A60 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 
A1A60 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-(furan-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-(furan-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 
A1A60 "Create component" 2024-09-16 RCSB 
A1A60 "Initial release"  2025-06-11 RCSB 
# 
