data_A1A6Q
# 
_chem_comp.id                                    A1A6Q 
_chem_comp.name                                  "(3R,4S)-4-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]oxolan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-13 
_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                        220.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6Q 
_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        7HCW 
_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 
A1A6Q N2  N1  N 0 1 Y N N N N N 14.779 0.123  4.195  -0.646 -1.571 0.106  N2  A1A6Q 1  
A1A6Q C3  C1  C 0 1 N N N N N N 14.110 0.897  -0.195 2.326  -0.697 -1.251 C3  A1A6Q 2  
A1A6Q C6  C2  C 0 1 Y N N N N N 14.850 0.080  5.579  -1.798 -2.216 0.076  C6  A1A6Q 3  
A1A6Q C9  C3  C 0 1 Y N N N N N 15.518 3.946  4.146  -2.196 1.873  0.009  C9  A1A6Q 4  
A1A6Q C1  C4  C 0 1 N N R N N N 15.661 -0.665 0.867  3.001  0.564  0.721  C1  A1A6Q 5  
A1A6Q C10 C5  C 0 1 Y N N N N N 15.687 4.500  5.417  -3.537 1.915  -0.036 C10 A1A6Q 6  
A1A6Q C2  C6  C 0 1 N N N N N N 16.287 -0.051 -0.414 4.021  0.621  -0.437 C2  A1A6Q 7  
A1A6Q C4  C7  C 0 1 N N S N N N 14.479 0.294  1.202  1.860  -0.323 0.173  C4  A1A6Q 8  
A1A6Q C5  C8  C 0 1 Y N N N N N 14.969 1.319  3.531  -0.604 -0.242 0.090  C5  A1A6Q 9  
A1A6Q C7  C9  C 0 1 Y N N N N N 15.282 2.292  5.732  -3.020 -0.268 0.010  C7  A1A6Q 10 
A1A6Q C8  C10 C 0 1 Y N N N N N 15.243 2.514  4.308  -1.818 0.462  0.040  C8  A1A6Q 11 
A1A6Q N1  N2  N 0 1 N N N N N N 14.894 1.371  2.127  0.604  0.430  0.121  N1  A1A6Q 12 
A1A6Q N3  N3  N 0 1 Y N N N N N 15.090 1.114  6.394  -2.958 -1.598 0.029  N3  A1A6Q 13 
A1A6Q N4  N4  N 0 1 Y N N N N N 15.550 3.493  6.314  -4.042 0.640  -0.036 N4  A1A6Q 14 
A1A6Q O1  O1  O 0 1 N N N N N N 15.149 -1.961 0.656  3.587  -0.033 1.880  O1  A1A6Q 15 
A1A6Q O2  O2  O 0 1 N N N N N N 15.247 0.706  -1.045 3.246  0.352  -1.626 O2  A1A6Q 16 
A1A6Q H6  H1  H 0 1 N N N N N N 13.887 1.970  -0.097 2.834  -1.661 -1.243 H6  A1A6Q 17 
A1A6Q H7  H2  H 0 1 N N N N N N 13.235 0.377  -0.612 1.477  -0.721 -1.934 H7  A1A6Q 18 
A1A6Q H9  H3  H 0 1 N N N N N N 14.697 -0.882 6.045  -1.787 -3.296 0.091  H9  A1A6Q 19 
A1A6Q H10 H4  H 0 1 N N N N N N 15.579 4.478  3.208  -1.525 2.720  0.019  H10 A1A6Q 20 
A1A6Q H1  H5  H 0 1 N N N N N N 16.396 -0.645 1.685  2.630  1.562  0.953  H1  A1A6Q 21 
A1A6Q H11 H6  H 0 1 N N N N N N 15.889 5.537  5.643  -4.130 2.818  -0.068 H11 A1A6Q 22 
A1A6Q H5  H7  H 0 1 N N N N N N 16.640 -0.848 -1.085 4.474  1.610  -0.495 H5  A1A6Q 23 
A1A6Q H4  H8  H 0 1 N N N N N N 17.129 0.605  -0.150 4.790  -0.141 -0.303 H4  A1A6Q 24 
A1A6Q H2  H9  H 0 1 N N N N N N 13.629 -0.276 1.605  1.745  -1.218 0.785  H2  A1A6Q 25 
A1A6Q H8  H10 H 0 1 N N N N N N 15.817 1.618  1.832  0.621  1.400  0.109  H8  A1A6Q 26 
A1A6Q H12 H11 H 0 1 N N N N N N 15.637 3.619  7.302  -4.985 0.415  -0.064 H12 A1A6Q 27 
A1A6Q H3  H12 H 0 1 N N N N N N 14.779 -2.291 1.466  4.309  0.482  2.265  H3  A1A6Q 28 
# 
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 
A1A6Q O2  C2  SING N N 1  
A1A6Q O2  C3  SING N N 2  
A1A6Q C2  C1  SING N N 3  
A1A6Q C3  C4  SING N N 4  
A1A6Q O1  C1  SING N N 5  
A1A6Q C1  C4  SING N N 6  
A1A6Q C4  N1  SING N N 7  
A1A6Q N1  C5  SING N N 8  
A1A6Q C5  N2  DOUB Y N 9  
A1A6Q C5  C8  SING Y N 10 
A1A6Q C9  C8  SING Y N 11 
A1A6Q C9  C10 DOUB Y N 12 
A1A6Q N2  C6  SING Y N 13 
A1A6Q C8  C7  DOUB Y N 14 
A1A6Q C10 N4  SING Y N 15 
A1A6Q C6  N3  DOUB Y N 16 
A1A6Q C7  N4  SING Y N 17 
A1A6Q C7  N3  SING Y N 18 
A1A6Q C3  H6  SING N N 19 
A1A6Q C3  H7  SING N N 20 
A1A6Q C6  H9  SING N N 21 
A1A6Q C9  H10 SING N N 22 
A1A6Q C1  H1  SING N N 23 
A1A6Q C10 H11 SING N N 24 
A1A6Q C2  H5  SING N N 25 
A1A6Q C2  H4  SING N N 26 
A1A6Q C4  H2  SING N N 27 
A1A6Q N1  H8  SING N N 28 
A1A6Q N4  H12 SING N N 29 
A1A6Q O1  H3  SING N N 30 
# 
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 
A1A6Q SMILES           ACDLabs              14.52   "OC1COCC1Nc1ncnc2[NH]ccc12"                                                                                             
A1A6Q InChI            InChI                1.06    "InChI=1S/C10H12N4O2/c15-8-4-16-3-7(8)14-10-6-1-2-11-9(6)12-5-13-10/h1-2,5,7-8,15H,3-4H2,(H2,11,12,13,14)/t7-,8-/m0/s1" 
A1A6Q InChIKey         InChI                1.06    IAFBRHXTGIBZNC-YUMQZZPRSA-N                                                                                             
A1A6Q SMILES_CANONICAL CACTVS               3.385   "O[C@H]1COC[C@@H]1Nc2ncnc3[nH]ccc23"                                                                                    
A1A6Q SMILES           CACTVS               3.385   "O[CH]1COC[CH]1Nc2ncnc3[nH]ccc23"                                                                                       
A1A6Q SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@H]3COC[C@@H]3O"                                                                                  
A1A6Q SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC3COCC3O"                                                                                           
# 
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 
A1A6Q "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,4S)-4-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]oxolan-3-ol"        
A1A6Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},4~{S})-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxolan-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 
A1A6Q "Create component" 2024-09-13 RCSB 
A1A6Q "Initial release"  2025-06-11 RCSB 
# 
