data_A1A68
# 
_chem_comp.id                                    A1A68 
_chem_comp.name                                  "(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(thiophen-2-yl)propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-16 
_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                        274.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A68 
_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        7HD8 
_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 
A1A68 N2  N1  N 0 1 Y N N N N N 14.907 -0.162 3.791  -1.380 -0.833 -1.478 N2  A1A68 1  
A1A68 C3  C1  C 0 1 N N N N N N 14.206 0.019  -0.453 2.288  -1.270 0.583  C3  A1A68 2  
A1A68 C6  C2  C 0 1 Y N N N N N 10.610 1.236  -0.954 2.845  2.422  0.679  C6  A1A68 3  
A1A68 C9  C3  C 0 1 Y N N N N N 14.941 -0.063 5.153  -2.460 -0.524 -2.173 C9  A1A68 4  
A1A68 C12 C4  C 0 1 Y N N N N N 15.693 3.552  3.405  -2.472 0.982  1.651  C12 A1A68 5  
A1A68 C1  C5  C 0 1 N N N N N N 16.031 -1.215 0.719  0.612  -3.039 0.036  C1  A1A68 6  
A1A68 C10 C6  C 0 1 Y N N N N N 15.393 2.111  5.110  -3.385 0.659  -0.430 C10 A1A68 7  
A1A68 C11 C7  C 0 1 Y N N N N N 15.399 2.199  3.716  -2.253 0.354  0.349  C11 A1A68 8  
A1A68 C13 C8  C 0 1 Y N N N N N 15.839 4.245  4.580  -3.663 1.600  1.588  C13 A1A68 9  
A1A68 C2  C9  C 0 1 N N S N N N 14.772 -0.346 0.946  0.955  -1.556 -0.112 C2  A1A68 10 
A1A68 C4  C10 C 0 1 Y N N N N N 12.869 0.709  -0.475 2.687  0.162  0.333  C4  A1A68 11 
A1A68 C5  C11 C 0 1 Y N N N N N 11.737 0.344  -1.149 2.362  1.197  1.109  C5  A1A68 12 
A1A68 C7  C12 C 0 1 Y N N N N N 10.869 2.261  -0.127 3.562  2.381  -0.445 C7  A1A68 13 
A1A68 C8  C13 C 0 1 Y N N N N N 15.136 0.971  3.057  -1.232 -0.420 -0.222 C8  A1A68 14 
A1A68 N1  N2  N 0 1 N N N N N N 15.100 0.854  1.699  -0.100 -0.747 0.502  N1  A1A68 15 
A1A68 N3  N3  N 0 1 Y N N N N N 15.174 1.016  5.909  -3.441 0.199  -1.679 N3  A1A68 16 
A1A68 N4  N4  N 0 1 Y N N N N N 15.666 3.362  5.691  -4.219 1.413  0.349  N4  A1A68 17 
A1A68 O1  O1  O 0 1 N N N N N N 15.608 -2.397 0.152  0.620  -3.395 1.420  O1  A1A68 18 
A1A68 S1  S1  S 0 1 Y N N N N N 12.504 2.181  0.430  3.661  0.722  -1.020 S1  A1A68 19 
A1A68 H6  H1  H 0 1 N N N N N N 14.111 -0.913 -1.029 2.182  -1.436 1.655  H6  A1A68 20 
A1A68 H5  H2  H 0 1 N N N N N N 14.933 0.682  -0.945 3.055  -1.935 0.186  H5  A1A68 21 
A1A68 H8  H3  H 0 1 N N N N N N 9.652  1.089  -1.430 2.652  3.341  1.212  H8  A1A68 22 
A1A68 H11 H4  H 0 1 N N N N N N 14.755 -0.980 5.693  -2.540 -0.879 -3.190 H11 A1A68 23 
A1A68 H12 H5  H 0 1 N N N N N N 15.786 3.966  2.412  -1.804 0.955  2.499  H12 A1A68 24 
A1A68 H4  H6  H 0 1 N N N N N N 16.531 -1.414 1.679  -0.378 -3.226 -0.381 H4  A1A68 25 
A1A68 H3  H7  H 0 1 N N N N N N 16.729 -0.700 0.042  1.350  -3.638 -0.498 H3  A1A68 26 
A1A68 H13 H8  H 0 1 N N N N N N 16.053 5.301  4.655  -4.115 2.159  2.394  H13 A1A68 27 
A1A68 H1  H9  H 0 1 N N N N N N 14.022 -0.940 1.488  1.036  -1.305 -1.170 H1  A1A68 28 
A1A68 H7  H10 H 0 1 N N N N N N 11.686 -0.535 -1.774 1.768  1.089  2.004  H7  A1A68 29 
A1A68 H9  H11 H 0 1 N N N N N N 10.159 3.026  0.151  4.011  3.235  -0.928 H9  A1A68 30 
A1A68 H10 H12 H 0 1 N N N N N N 16.015 1.113  1.391  -0.004 -0.439 1.418  H10 A1A68 31 
A1A68 H14 H13 H 0 1 N N N N N N 15.726 3.584  6.664  -5.077 1.765  0.066  H14 A1A68 32 
A1A68 H2  H14 H 0 1 N N N N N N 16.357 -2.960 -0.003 0.410  -4.323 1.589  H2  A1A68 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 
A1A68 C5  C6  SING Y N 1  
A1A68 C5  C4  DOUB Y N 2  
A1A68 C6  C7  DOUB Y N 3  
A1A68 C4  C3  SING N N 4  
A1A68 C4  S1  SING Y N 5  
A1A68 C3  C2  SING N N 6  
A1A68 C7  S1  SING Y N 7  
A1A68 O1  C1  SING N N 8  
A1A68 C1  C2  SING N N 9  
A1A68 C2  N1  SING N N 10 
A1A68 N1  C8  SING N N 11 
A1A68 C8  C11 DOUB Y N 12 
A1A68 C8  N2  SING Y N 13 
A1A68 C12 C11 SING Y N 14 
A1A68 C12 C13 DOUB Y N 15 
A1A68 C11 C10 SING Y N 16 
A1A68 N2  C9  DOUB Y N 17 
A1A68 C13 N4  SING Y N 18 
A1A68 C10 N4  SING Y N 19 
A1A68 C10 N3  DOUB Y N 20 
A1A68 C9  N3  SING Y N 21 
A1A68 C3  H6  SING N N 22 
A1A68 C3  H5  SING N N 23 
A1A68 C6  H8  SING N N 24 
A1A68 C9  H11 SING N N 25 
A1A68 C12 H12 SING N N 26 
A1A68 C1  H4  SING N N 27 
A1A68 C1  H3  SING N N 28 
A1A68 C13 H13 SING N N 29 
A1A68 C2  H1  SING N N 30 
A1A68 C5  H7  SING N N 31 
A1A68 C7  H9  SING N N 32 
A1A68 N1  H10 SING N N 33 
A1A68 N4  H14 SING N N 34 
A1A68 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 
A1A68 SMILES           ACDLabs              14.52   "OCC(Nc1ncnc2[NH]ccc12)Cc1cccs1"                                                                                              
A1A68 InChI            InChI                1.06    "InChI=1S/C13H14N4OS/c18-7-9(6-10-2-1-5-19-10)17-13-11-3-4-14-12(11)15-8-16-13/h1-5,8-9,18H,6-7H2,(H2,14,15,16,17)/t9-/m0/s1" 
A1A68 InChIKey         InChI                1.06    PBCUVDASBQODKV-VIFPVBQESA-N                                                                                                   
A1A68 SMILES_CANONICAL CACTVS               3.385   "OC[C@H](Cc1sccc1)Nc2ncnc3[nH]ccc23"                                                                                          
A1A68 SMILES           CACTVS               3.385   "OC[CH](Cc1sccc1)Nc2ncnc3[nH]ccc23"                                                                                           
A1A68 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2"                                                                                       
A1A68 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)CC(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 
A1A68 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(thiophen-2-yl)propan-1-ol"    
A1A68 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-thiophen-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 
A1A68 "Create component" 2024-09-16 RCSB 
A1A68 "Initial release"  2025-06-11 RCSB 
# 
