data_A1A6O
# 
_chem_comp.id                                    A1A6O 
_chem_comp.name                                  "(3R,4R)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-13 
_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                        222.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6O 
_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        7HCU 
_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 
A1A6O N2  N1  N 0 1 Y N N N N N 14.989 -0.069 3.929  -0.738 -1.826 0.175  N2  A1A6O 1  
A1A6O C3  C1  C 0 1 Y N N N N N 15.113 1.092  3.216  -0.509 -0.520 0.278  C3  A1A6O 2  
A1A6O C6  C2  C 0 1 Y N N N N N 15.286 2.323  3.960  -1.593 0.360  0.133  C6  A1A6O 3  
A1A6O C9  C3  C 0 1 N N N N N N 15.493 2.063  0.803  1.217  0.853  -0.575 C9  A1A6O 4  
A1A6O C1  C4  C 0 1 N N R N N N 13.953 0.462  -0.370 3.113  -0.452 0.264  C1  A1A6O 5  
A1A6O C10 C5  C 0 1 N N R N N N 14.941 1.617  -0.594 2.757  0.863  -0.460 C10 A1A6O 6  
A1A6O C2  C6  C 0 1 N N N N N N 14.350 -0.063 1.045  1.758  -1.145 0.525  C2  A1A6O 7  
A1A6O C4  C7  C 0 1 Y N N N N N 15.012 -0.067 5.317  -1.953 -2.287 -0.058 C4  A1A6O 8  
A1A6O C5  C8  C 0 1 Y N N N N N 15.298 2.163  5.392  -2.869 -0.177 -0.114 C5  A1A6O 9  
A1A6O C7  C9  C 0 1 Y N N N N N 15.470 3.761  3.771  -1.762 1.811  0.174  C7  A1A6O 10 
A1A6O C8  C10 C 0 1 Y N N N N N 15.582 4.367  5.022  -3.065 2.056  -0.039 C8  A1A6O 11 
A1A6O F1  F1  F 0 1 N N N N N N 15.994 1.192  -1.398 3.181  1.963  0.294  F1  A1A6O 12 
A1A6O N1  N2  N 0 1 N N N N N N 15.067 1.021  1.773  0.766  -0.040 0.522  N1  A1A6O 13 
A1A6O N3  N3  N 0 1 Y N N N N N 15.160 0.999  6.077  -2.997 -1.501 -0.201 N3  A1A6O 14 
A1A6O N4  N4  N 0 1 Y N N N N N 15.465 3.378  5.952  -3.738 0.875  -0.213 N4  A1A6O 15 
A1A6O O1  O1  O 0 1 N N N N N N 12.639 0.966  -0.416 3.938  -1.271 -0.567 O1  A1A6O 16 
A1A6O H11 H1  H 0 1 N N N N N N 16.591 2.131  0.775  0.820  1.859  -0.435 H11 A1A6O 17 
A1A6O H10 H2  H 0 1 N N N N N N 15.072 3.040  1.084  0.909  0.455  -1.541 H10 A1A6O 18 
A1A6O H1  H3  H 0 1 N N N N N N 14.118 -0.327 -1.119 3.618  -0.241 1.206  H1  A1A6O 19 
A1A6O H2  H4  H 0 1 N N N N N N 14.408 2.464  -1.051 3.211  0.885  -1.451 H2  A1A6O 20 
A1A6O H4  H5  H 0 1 N N N N N N 13.445 -0.347 1.602  1.537  -1.858 -0.269 H4  A1A6O 21 
A1A6O H5  H6  H 0 1 N N N N N N 15.008 -0.939 0.944  1.768  -1.645 1.494  H5  A1A6O 22 
A1A6O H6  H7  H 0 1 N N N N N N 14.899 -1.018 5.815  -2.095 -3.355 -0.134 H6  A1A6O 23 
A1A6O H7  H8  H 0 1 N N N N N N 15.512 4.270  2.819  -0.988 2.545  0.344  H7  A1A6O 24 
A1A6O H8  H9  H 0 1 N N N N N N 15.733 5.419  5.216  -3.515 3.038  -0.069 H8  A1A6O 25 
A1A6O H9  H10 H 0 1 N N N N N N 15.499 3.536  6.939  -4.689 0.797  -0.382 H9  A1A6O 26 
A1A6O H3  H11 H 0 1 N N N N N N 12.022 0.257  -0.278 4.802  -0.886 -0.765 H3  A1A6O 27 
# 
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 
A1A6O F1  C10 SING N N 1  
A1A6O C10 C1  SING N N 2  
A1A6O C10 C9  SING N N 3  
A1A6O O1  C1  SING N N 4  
A1A6O C1  C2  SING N N 5  
A1A6O C9  N1  SING N N 6  
A1A6O C2  N1  SING N N 7  
A1A6O N1  C3  SING N N 8  
A1A6O C3  N2  DOUB Y N 9  
A1A6O C3  C6  SING Y N 10 
A1A6O C7  C6  SING Y N 11 
A1A6O C7  C8  DOUB Y N 12 
A1A6O N2  C4  SING Y N 13 
A1A6O C6  C5  DOUB Y N 14 
A1A6O C8  N4  SING Y N 15 
A1A6O C4  N3  DOUB Y N 16 
A1A6O C5  N4  SING Y N 17 
A1A6O C5  N3  SING Y N 18 
A1A6O C9  H11 SING N N 19 
A1A6O C9  H10 SING N N 20 
A1A6O C1  H1  SING N N 21 
A1A6O C10 H2  SING N N 22 
A1A6O C2  H4  SING N N 23 
A1A6O C2  H5  SING N N 24 
A1A6O C4  H6  SING N N 25 
A1A6O C7  H7  SING N N 26 
A1A6O C8  H8  SING N N 27 
A1A6O N4  H9  SING N N 28 
A1A6O O1  H3  SING N N 29 
# 
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 
A1A6O SMILES           ACDLabs              14.52   "FC1CN(CC1O)c1ncnc2[NH]ccc12"                                                                                       
A1A6O InChI            InChI                1.06    "InChI=1S/C10H11FN4O/c11-7-3-15(4-8(7)16)10-6-1-2-12-9(6)13-5-14-10/h1-2,5,7-8,16H,3-4H2,(H,12,13,14)/t7-,8-/m1/s1" 
A1A6O InChIKey         InChI                1.06    KOJIXPOIZSXHRQ-HTQZYQBOSA-N                                                                                         
A1A6O SMILES_CANONICAL CACTVS               3.385   "O[C@@H]1CN(C[C@H]1F)c2ncnc3[nH]ccc23"                                                                              
A1A6O SMILES           CACTVS               3.385   "O[CH]1CN(C[CH]1F)c2ncnc3[nH]ccc23"                                                                                 
A1A6O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3C[C@H]([C@@H](C3)F)O"                                                                          
A1A6O SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC(C(C3)F)O"                                                                                   
# 
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 
A1A6O "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,4R)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol"             
A1A6O "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},4~{R})-4-fluoranyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-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 
A1A6O "Create component" 2024-09-13 RCSB 
A1A6O "Initial release"  2025-06-11 RCSB 
# 
