data_A1A9R
# 
_chem_comp.id                                    A1A9R 
_chem_comp.name                                  "(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-24 
_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                        275.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9R 
_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        7HEF 
_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 
A1A9R N2  N1  N 0 1 N N N N N N 15.111 0.830  1.718  -0.097 -0.738 0.500  N2  A1A9R 1  
A1A9R C3  C1  C 0 1 N N N N N N 14.076 -0.020 -0.365 2.294  -1.248 0.572  C3  A1A9R 2  
A1A9R C6  C2  C 0 1 Y N N N N N 10.881 2.330  0.069  3.510  2.376  -0.443 C6  A1A9R 3  
A1A9R C9  C3  C 0 1 Y N N N N N 15.381 2.078  5.178  -3.395 0.640  -0.424 C9  A1A9R 4  
A1A9R C12 C4  C 0 1 Y N N N N N 15.810 4.223  4.632  -3.673 1.585  1.592  C12 A1A9R 5  
A1A9R C1  C5  C 0 1 N N N N N N 16.008 -1.220 0.713  0.624  -3.031 0.046  C1  A1A9R 6  
A1A9R C10 C6  C 0 1 Y N N N N N 15.382 2.146  3.744  -2.259 0.346  0.352  C10 A1A9R 7  
A1A9R C11 C7  C 0 1 Y N N N N N 15.668 3.534  3.433  -2.477 0.976  1.652  C11 A1A9R 8  
A1A9R C2  C8  C 0 1 N N S N N N 14.719 -0.378 0.988  0.960  -1.546 -0.114 C2  A1A9R 9  
A1A9R C4  C9  C 0 1 Y N N N N N 12.799 0.762  -0.311 2.685  0.183  0.310  C4  A1A9R 10 
A1A9R C5  C10 C 0 1 Y N N N N N 10.669 1.315  -0.834 2.786  2.375  0.681  C5  A1A9R 11 
A1A9R C7  C11 C 0 1 Y N N N N N 15.135 0.919  3.095  -1.234 -0.422 -0.221 C7  A1A9R 12 
A1A9R C8  C12 C 0 1 Y N N N N N 14.946 -0.119 5.194  -2.467 -0.540 -2.168 C8  A1A9R 13 
A1A9R N1  N2  N 0 1 Y N N N N N 11.747 0.432  -1.046 2.360  1.186  1.055  N1  A1A9R 14 
A1A9R N3  N3  N 0 1 Y N N N N N 14.919 -0.210 3.829  -1.383 -0.839 -1.475 N3  A1A9R 15 
A1A9R N4  N4  N 0 1 Y N N N N N 15.167 0.980  5.920  -3.450 0.181  -1.673 N4  A1A9R 16 
A1A9R N5  N5  N 0 1 Y N N N N N 15.639 3.322  5.651  -4.232 1.391  0.355  N5  A1A9R 17 
A1A9R O1  O1  O 0 1 N N N N N N 15.574 -2.365 0.024  0.641  -3.376 1.433  O1  A1A9R 18 
A1A9R S1  S1  S 0 1 Y N N N N N 12.485 2.204  0.684  3.623  0.715  -1.017 S1  A1A9R 19 
A1A9R H9  H1  H 0 1 N N N N N N 16.040 1.042  1.415  0.000  -0.427 1.414  H9  A1A9R 20 
A1A9R H5  H2  H 0 1 N N N N N N 13.870 -0.961 -0.897 2.194  -1.407 1.646  H5  A1A9R 21 
A1A9R H6  H3  H 0 1 N N N N N N 14.807 0.572  -0.936 3.062  -1.913 0.177  H6  A1A9R 22 
A1A9R H8  H4  H 0 1 N N N N N N 10.159 3.084  0.347  3.945  3.244  -0.917 H8  A1A9R 23 
A1A9R H12 H5  H 0 1 N N N N N N 16.017 5.277  4.741  -4.126 2.144  2.398  H12 A1A9R 24 
A1A9R H4  H6  H 0 1 N N N N N N 16.491 -1.502 1.660  -0.367 -3.225 -0.364 H4  A1A9R 25 
A1A9R H3  H7  H 0 1 N N N N N N 16.716 -0.647 0.097  1.362  -3.630 -0.487 H3  A1A9R 26 
A1A9R H11 H8  H 0 1 N N N N N N 15.755 3.958  2.443  -1.806 0.957  2.498  H11 A1A9R 27 
A1A9R H1  H9  H 0 1 N N N N N N 14.015 -0.978 1.583  1.034  -1.303 -1.174 H1  A1A9R 28 
A1A9R H7  H10 H 0 1 N N N N N N 9.728  1.201  -1.352 2.567  3.275  1.236  H7  A1A9R 29 
A1A9R H10 H11 H 0 1 N N N N N N 14.770 -1.033 5.742  -2.546 -0.895 -3.184 H10 A1A9R 30 
A1A9R H13 H12 H 0 1 N N N N N N 15.697 3.554  6.622  -5.092 1.740  0.073  H13 A1A9R 31 
A1A9R H2  H13 H 0 1 N N N N N N 16.320 -2.919 -0.172 0.437  -4.304 1.610  H2  A1A9R 32 
# 
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 
A1A9R N1  C5  SING Y N 1  
A1A9R N1  C4  DOUB Y N 2  
A1A9R C5  C6  DOUB Y N 3  
A1A9R C3  C4  SING N N 4  
A1A9R C3  C2  SING N N 5  
A1A9R C4  S1  SING Y N 6  
A1A9R O1  C1  SING N N 7  
A1A9R C6  S1  SING Y N 8  
A1A9R C1  C2  SING N N 9  
A1A9R C2  N2  SING N N 10 
A1A9R N2  C7  SING N N 11 
A1A9R C7  C10 DOUB Y N 12 
A1A9R C7  N3  SING Y N 13 
A1A9R C11 C10 SING Y N 14 
A1A9R C11 C12 DOUB Y N 15 
A1A9R C10 C9  SING Y N 16 
A1A9R N3  C8  DOUB Y N 17 
A1A9R C12 N5  SING Y N 18 
A1A9R C9  N5  SING Y N 19 
A1A9R C9  N4  DOUB Y N 20 
A1A9R C8  N4  SING Y N 21 
A1A9R N2  H9  SING N N 22 
A1A9R C3  H5  SING N N 23 
A1A9R C3  H6  SING N N 24 
A1A9R C6  H8  SING N N 25 
A1A9R C12 H12 SING N N 26 
A1A9R C1  H4  SING N N 27 
A1A9R C1  H3  SING N N 28 
A1A9R C11 H11 SING N N 29 
A1A9R C2  H1  SING N N 30 
A1A9R C5  H7  SING N N 31 
A1A9R C8  H10 SING N N 32 
A1A9R N5  H13 SING N N 33 
A1A9R O1  H2  SING N N 34 
# 
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 
A1A9R SMILES           ACDLabs              14.52   "OCC(Nc1ncnc2[NH]ccc12)Cc1nccs1"                                                                                             
A1A9R InChI            InChI                1.06    "InChI=1S/C12H13N5OS/c18-6-8(5-10-13-3-4-19-10)17-12-9-1-2-14-11(9)15-7-16-12/h1-4,7-8,18H,5-6H2,(H2,14,15,16,17)/t8-/m0/s1" 
A1A9R InChIKey         InChI                1.06    VOXUMPLFLCOCJT-QMMMGPOBSA-N                                                                                                  
A1A9R SMILES_CANONICAL CACTVS               3.385   "OC[C@H](Cc1sccn1)Nc2ncnc3[nH]ccc23"                                                                                         
A1A9R SMILES           CACTVS               3.385   "OC[CH](Cc1sccn1)Nc2ncnc3[nH]ccc23"                                                                                          
A1A9R SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@@H](Cc3nccs3)CO"                                                                                      
A1A9R SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC(Cc3nccs3)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 
A1A9R "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-1-ol"     
A1A9R "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-(1,3-thiazol-2-yl)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 
A1A9R "Create component" 2024-09-24 RCSB 
A1A9R "Initial release"  2025-06-11 RCSB 
# 
