data_A1A6X
# 
_chem_comp.id                                    A1A6X 
_chem_comp.name                                  "[(8R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N4 O3" 
_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                        276.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6X 
_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        7HCZ 
_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 
A1A6X N2  N1  N 0 1 Y N N N N N 14.989 -0.398 4.610  -1.468 -1.350 0.763  N2  A1A6X 1  
A1A6X C3  C1  C 0 1 N N N N N N 14.950 -0.404 0.140  2.424  -1.020 -0.414 C3  A1A6X 2  
A1A6X C6  C2  C 0 1 Y N N N N N 15.054 0.680  3.792  -1.099 -0.327 -0.002 C6  A1A6X 3  
A1A6X C9  C3  C 0 1 Y N N N N N 15.190 1.994  4.372  -2.024 0.704  -0.226 C9  A1A6X 4  
A1A6X C12 C4  C 0 1 N N N N N N 11.734 0.903  -0.396 4.488  1.398  -0.138 C12 A1A6X 5  
A1A6X C1  C5  C 0 1 N N N N N N 14.383 -2.026 2.060  0.616  -2.661 -1.093 C1  A1A6X 6  
A1A6X C10 C6  C 0 1 Y N N N N N 15.313 3.384  4.016  -2.015 1.959  -0.976 C10 A1A6X 7  
A1A6X C11 C7  C 0 1 Y N N N N N 15.426 4.143  5.150  -3.222 2.523  -0.803 C11 A1A6X 8  
A1A6X C13 C8  C 0 1 N N N N N N 12.550 2.010  -1.044 4.325  0.626  1.190  C13 A1A6X 9  
A1A6X C2  C9  C 0 1 N N R N N N 15.296 -0.781 1.614  0.960  -1.477 -0.186 C2  A1A6X 10 
A1A6X C4  C10 C 0 1 N N N N N N 13.968 0.765  0.264  2.393  0.452  0.030  C4  A1A6X 11 
A1A6X C5  C11 C 0 1 N N N N N N 14.521 1.507  1.489  0.926  0.886  -0.058 C5  A1A6X 12 
A1A6X C7  C12 C 0 1 Y N N N N N 15.050 -0.213 5.970  -2.673 -1.399 1.300  C7  A1A6X 13 
A1A6X C8  C13 C 0 1 Y N N N N N 15.242 2.017  5.770  -3.297 0.610  0.368  C8  A1A6X 14 
A1A6X N1  N2  N 0 1 N N N N N N 14.982 0.464  2.403  0.165  -0.280 -0.563 N1  A1A6X 15 
A1A6X N3  N3  N 0 1 Y N N N N N 15.171 0.935  6.617  -3.572 -0.456 1.117  N3  A1A6X 16 
A1A6X N4  N4  N 0 1 Y N N N N N 15.386 3.311  6.302  -3.997 1.725  -0.001 N4  A1A6X 17 
A1A6X O1  O1  O 0 1 N N N N N N 14.945 -2.718 3.158  -0.696 -3.135 -0.781 O1  A1A6X 18 
A1A6X O2  O2  O 0 1 N N N N N N 12.648 0.364  0.546  3.222  1.255  -0.812 O2  A1A6X 19 
A1A6X O3  O3  O 0 1 N N N N N N 13.875 1.551  -0.889 2.886  0.585  1.370  O3  A1A6X 20 
A1A6X H5  H1  H 0 1 N N N N N N 14.481 -1.253 -0.379 3.110  -1.596 0.208  H5  A1A6X 21 
A1A6X H6  H2  H 0 1 N N N N N N 15.854 -0.096 -0.405 2.694  -1.101 -1.467 H6  A1A6X 22 
A1A6X H14 H3  H 0 1 N N N N N N 10.840 1.307  0.102  4.695  2.450  0.059  H14 A1A6X 23 
A1A6X H13 H4  H 0 1 N N N N N N 11.431 0.147  -1.135 5.287  0.961  -0.736 H13 A1A6X 24 
A1A6X H4  H5  H 0 1 N N N N N N 13.387 -1.655 2.344  0.649  -2.341 -2.134 H4  A1A6X 25 
A1A6X H3  H6  H 0 1 N N N N N N 14.287 -2.720 1.212  1.339  -3.461 -0.935 H3  A1A6X 26 
A1A6X H10 H7  H 0 1 N N N N N N 15.316 3.769  3.007  -1.196 2.356  -1.557 H10 A1A6X 27 
A1A6X H11 H8  H 0 1 N N N N N N 15.530 5.218  5.167  -3.534 3.464  -1.230 H11 A1A6X 28 
A1A6X H16 H9  H 0 1 N N N N N N 12.399 2.969  -0.526 4.731  -0.382 1.102  H16 A1A6X 29 
A1A6X H15 H10 H 0 1 N N N N N N 12.291 2.123  -2.107 4.800  1.164  2.010  H15 A1A6X 30 
A1A6X H1  H11 H 0 1 N N N N N N 16.359 -1.049 1.702  0.796  -1.736 0.861  H1  A1A6X 31 
A1A6X H7  H12 H 0 1 N N N N N N 15.357 2.160  1.198  0.562  1.171  0.929  H7  A1A6X 32 
A1A6X H8  H13 H 0 1 N N N N N N 13.732 2.111  1.961  0.826  1.724  -0.748 H8  A1A6X 33 
A1A6X H9  H14 H 0 1 N N N N N N 14.993 -1.103 6.579  -2.932 -2.249 1.915  H9  A1A6X 34 
A1A6X H12 H15 H 0 1 N N N N N N 15.446 3.582  7.263  -4.908 1.923  0.266  H12 A1A6X 35 
A1A6X H2  H16 H 0 1 N N N N N N 14.382 -3.446 3.396  -0.980 -3.886 -1.319 H2  A1A6X 36 
# 
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 
A1A6X C13 O3  SING N N 1  
A1A6X C13 C12 SING N N 2  
A1A6X O3  C4  SING N N 3  
A1A6X C12 O2  SING N N 4  
A1A6X C3  C4  SING N N 5  
A1A6X C3  C2  SING N N 6  
A1A6X C4  O2  SING N N 7  
A1A6X C4  C5  SING N N 8  
A1A6X C5  N1  SING N N 9  
A1A6X C2  C1  SING N N 10 
A1A6X C2  N1  SING N N 11 
A1A6X C1  O1  SING N N 12 
A1A6X N1  C6  SING N N 13 
A1A6X C6  C9  DOUB Y N 14 
A1A6X C6  N2  SING Y N 15 
A1A6X C10 C9  SING Y N 16 
A1A6X C10 C11 DOUB Y N 17 
A1A6X C9  C8  SING Y N 18 
A1A6X N2  C7  DOUB Y N 19 
A1A6X C11 N4  SING Y N 20 
A1A6X C8  N4  SING Y N 21 
A1A6X C8  N3  DOUB Y N 22 
A1A6X C7  N3  SING Y N 23 
A1A6X C3  H5  SING N N 24 
A1A6X C3  H6  SING N N 25 
A1A6X C12 H14 SING N N 26 
A1A6X C12 H13 SING N N 27 
A1A6X C1  H4  SING N N 28 
A1A6X C1  H3  SING N N 29 
A1A6X C10 H10 SING N N 30 
A1A6X C11 H11 SING N N 31 
A1A6X C13 H16 SING N N 32 
A1A6X C13 H15 SING N N 33 
A1A6X C2  H1  SING N N 34 
A1A6X C5  H7  SING N N 35 
A1A6X C5  H8  SING N N 36 
A1A6X C7  H9  SING N N 37 
A1A6X N4  H12 SING N N 38 
A1A6X O1  H2  SING N N 39 
# 
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 
A1A6X SMILES           ACDLabs              14.52   "OCC1CC2(CN1c1ncnc3[NH]ccc31)OCCO2"                                                                                            
A1A6X InChI            InChI                1.06    "InChI=1S/C13H16N4O3/c18-6-9-5-13(19-3-4-20-13)7-17(9)12-10-1-2-14-11(10)15-8-16-12/h1-2,8-9,18H,3-7H2,(H,14,15,16)/t9-/m1/s1" 
A1A6X InChIKey         InChI                1.06    KCPPNACDFMGYSX-SECBINFHSA-N                                                                                                    
A1A6X SMILES_CANONICAL CACTVS               3.385   "OC[C@H]1CC2(CN1c3ncnc4[nH]ccc34)OCCO2"                                                                                        
A1A6X SMILES           CACTVS               3.385   "OC[CH]1CC2(CN1c3ncnc4[nH]ccc34)OCCO2"                                                                                         
A1A6X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4(C[C@@H]3CO)OCCO4"                                                                                     
A1A6X SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4(CC3CO)OCCO4"                                                                                          
# 
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 
A1A6X "SYSTEMATIC NAME" ACDLabs              14.52   "[(8R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol"       
A1A6X "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(8~{R})-7-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A6X "Create component" 2024-09-16 RCSB 
A1A6X "Initial release"  2025-06-11 RCSB 
# 
