data_A1A6Y
# 
_chem_comp.id                                    A1A6Y 
_chem_comp.name                                  "(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-5-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                     2024-09-16 
_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                        275.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6Y 
_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        7HD0 
_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 
A1A6Y N2  N1  N 0 1 N N N N N N 15.076 0.835  1.658  -0.110 -0.753 0.497  N2  A1A6Y 1  
A1A6Y C3  C1  C 0 1 N N N N N N 14.021 -0.042 -0.452 2.276  -1.284 0.573  C3  A1A6Y 2  
A1A6Y C6  C2  C 0 1 Y N N N N N 10.774 2.294  -0.049 3.538  2.333  -0.406 C6  A1A6Y 3  
A1A6Y C9  C3  C 0 1 Y N N N N N 15.386 2.085  5.159  -3.393 0.665  -0.424 C9  A1A6Y 4  
A1A6Y C12 C4  C 0 1 Y N N N N N 15.839 4.220  4.651  -3.673 1.585  1.603  C12 A1A6Y 5  
A1A6Y C1  C5  C 0 1 N N N N N N 15.987 -1.257 0.612  0.594  -3.045 0.015  C1  A1A6Y 6  
A1A6Y C10 C6  C 0 1 Y N N N N N 15.387 2.169  3.728  -2.263 0.351  0.352  C10 A1A6Y 7  
A1A6Y C11 C7  C 0 1 Y N N N N N 15.692 3.558  3.443  -2.483 0.965  1.660  C11 A1A6Y 8  
A1A6Y C2  C8  C 0 1 N N S N N N 14.724 -0.387 0.928  0.942  -1.562 -0.123 C2  A1A6Y 9  
A1A6Y C4  C9  C 0 1 Y N N N N N 12.713 0.715  -0.402 2.680  0.148  0.333  C4  A1A6Y 10 
A1A6Y C5  C10 C 0 1 Y N N N N N 11.522 0.406  -1.027 2.353  1.196  1.095  C5  A1A6Y 11 
A1A6Y C7  C11 C 0 1 Y N N N N N 15.117 0.947  3.045  -1.242 -0.418 -0.226 C7  A1A6Y 12 
A1A6Y C8  C12 C 0 1 Y N N N N N 14.912 -0.115 5.148  -2.467 -0.500 -2.180 C8  A1A6Y 13 
A1A6Y N1  N2  N 0 1 Y N N N N N 10.432 1.290  -0.832 2.832  2.349  0.674  N1  A1A6Y 14 
A1A6Y N3  N3  N 0 1 Y N N N N N 14.883 -0.184 3.776  -1.388 -0.817 -1.486 N3  A1A6Y 15 
A1A6Y N4  N4  N 0 1 Y N N N N N 15.151 0.960  5.897  -3.446 0.222  -1.680 N4  A1A6Y 16 
A1A6Y N5  N5  N 0 1 Y N N N N N 15.662 3.314  5.665  -4.227 1.412  0.361  N5  A1A6Y 17 
A1A6Y O1  O1  O 0 1 N N N N N N 15.549 -2.408 -0.045 0.601  -3.409 1.397  O1  A1A6Y 18 
A1A6Y S1  S1  S 0 1 Y N N N N N 12.443 2.213  0.481  3.655  0.738  -1.011 S1  A1A6Y 19 
A1A6Y H9  H1  H 0 1 N N N N N N 15.993 1.081  1.342  -0.016 -0.455 1.415  H9  A1A6Y 20 
A1A6Y H6  H2  H 0 1 N N N N N N 13.831 -0.993 -0.971 2.169  -1.456 1.644  H6  A1A6Y 21 
A1A6Y H5  H3  H 0 1 N N N N N N 14.728 0.562  -1.040 3.040  -1.949 0.173  H5  A1A6Y 22 
A1A6Y H8  H4  H 0 1 N N N N N N 10.096 3.085  0.236  3.986  3.202  -0.865 H8  A1A6Y 23 
A1A6Y H12 H5  H 0 1 N N N N N N 16.056 5.271  4.773  -4.126 2.136  2.414  H12 A1A6Y 24 
A1A6Y H3  H6  H 0 1 N N N N N N 16.499 -1.530 1.547  -0.397 -3.226 -0.402 H3  A1A6Y 25 
A1A6Y H4  H7  H 0 1 N N N N N N 16.678 -0.696 -0.034 1.330  -3.643 -0.522 H4  A1A6Y 26 
A1A6Y H11 H8  H 0 1 N N N N N N 15.788 3.999  2.462  -1.816 0.929  2.509  H11 A1A6Y 27 
A1A6Y H1  H9  H 0 1 N N N N N N 14.027 -0.990 1.528  1.023  -1.305 -1.179 H1  A1A6Y 28 
A1A6Y H7  H10 H 0 1 N N N N N N 11.424 -0.477 -1.642 1.752  1.104  1.988  H7  A1A6Y 29 
A1A6Y H10 H11 H 0 1 N N N N N N 14.719 -1.036 5.679  -2.544 -0.840 -3.201 H10 A1A6Y 30 
A1A6Y H13 H12 H 0 1 N N N N N N 15.727 3.528  6.640  -5.083 1.771  0.079  H13 A1A6Y 31 
A1A6Y H2  H13 H 0 1 N N N N N N 16.295 -2.959 -0.251 0.388  -4.338 1.561  H2  A1A6Y 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 
A1A6Y C5  N1  SING Y N 1  
A1A6Y C5  C4  DOUB Y N 2  
A1A6Y N1  C6  DOUB Y N 3  
A1A6Y C3  C4  SING N N 4  
A1A6Y C3  C2  SING N N 5  
A1A6Y C4  S1  SING Y N 6  
A1A6Y C6  S1  SING Y N 7  
A1A6Y O1  C1  SING N N 8  
A1A6Y C1  C2  SING N N 9  
A1A6Y C2  N2  SING N N 10 
A1A6Y N2  C7  SING N N 11 
A1A6Y C7  C10 DOUB Y N 12 
A1A6Y C7  N3  SING Y N 13 
A1A6Y C11 C10 SING Y N 14 
A1A6Y C11 C12 DOUB Y N 15 
A1A6Y C10 C9  SING Y N 16 
A1A6Y N3  C8  DOUB Y N 17 
A1A6Y C12 N5  SING Y N 18 
A1A6Y C8  N4  SING Y N 19 
A1A6Y C9  N5  SING Y N 20 
A1A6Y C9  N4  DOUB Y N 21 
A1A6Y N2  H9  SING N N 22 
A1A6Y C3  H6  SING N N 23 
A1A6Y C3  H5  SING N N 24 
A1A6Y C6  H8  SING N N 25 
A1A6Y C12 H12 SING N N 26 
A1A6Y C1  H3  SING N N 27 
A1A6Y C1  H4  SING N N 28 
A1A6Y C11 H11 SING N N 29 
A1A6Y C2  H1  SING N N 30 
A1A6Y C5  H7  SING N N 31 
A1A6Y C8  H10 SING N N 32 
A1A6Y N5  H13 SING N N 33 
A1A6Y 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 
A1A6Y SMILES           ACDLabs              14.52   "OCC(Nc1ncnc2[NH]ccc12)Cc1cncs1"                                                                                               
A1A6Y InChI            InChI                1.06    "InChI=1S/C12H13N5OS/c18-5-8(3-9-4-13-7-19-9)17-12-10-1-2-14-11(10)15-6-16-12/h1-2,4,6-8,18H,3,5H2,(H2,14,15,16,17)/t8-/m0/s1" 
A1A6Y InChIKey         InChI                1.06    VUGUFPNPGFGKQU-QMMMGPOBSA-N                                                                                                    
A1A6Y SMILES_CANONICAL CACTVS               3.385   "OC[C@H](Cc1scnc1)Nc2ncnc3[nH]ccc23"                                                                                           
A1A6Y SMILES           CACTVS               3.385   "OC[CH](Cc1scnc1)Nc2ncnc3[nH]ccc23"                                                                                            
A1A6Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@@H](Cc3cncs3)CO"                                                                                        
A1A6Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC(Cc3cncs3)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 
A1A6Y "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-5-yl)propan-1-ol"     
A1A6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-(1,3-thiazol-5-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 
A1A6Y "Create component" 2024-09-16 RCSB 
A1A6Y "Initial release"  2025-06-11 RCSB 
# 
