data_A1A61
# 
_chem_comp.id                                    A1A61 
_chem_comp.name                                  "[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-16 
_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                        288.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A61 
_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        7HD3 
_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 
A1A61 N2  N1  N 0 1 Y N N N N N 14.941 -0.251 4.208  -1.467 -1.160 -1.026 N2  A1A61 1  
A1A61 C3  C1  C 0 1 N N N N N N 14.085 -0.353 -0.089 2.195  -1.039 0.551  C3  A1A61 2  
A1A61 C6  C2  C 0 1 N N N N N N 12.526 1.044  -2.372 4.498  0.919  0.497  C6  A1A61 3  
A1A61 C9  C3  C 0 1 N N N N N N 14.716 1.710  0.951  0.644  0.814  0.751  C9  A1A61 4  
A1A61 C12 C4  C 0 1 Y N N N N N 15.406 2.105  5.397  -3.395 0.673  -0.513 C12 A1A61 5  
A1A61 C14 C5  C 0 1 Y N N N N N 15.649 3.505  3.590  -2.407 1.657  1.309  C14 A1A61 6  
A1A61 C1  C6  C 0 1 N N N N N N 15.471 -1.918 1.564  0.482  -2.825 1.072  C1  A1A61 7  
A1A61 C10 C7  C 0 1 Y N N N N N 15.132 0.819  3.357  -1.267 -0.348 0.008  C10 A1A61 8  
A1A61 C11 C8  C 0 1 Y N N N N N 14.993 -0.102 5.586  -2.560 -1.069 -1.763 C11 A1A61 9  
A1A61 C13 C9  C 0 1 Y N N N N N 15.381 2.112  3.964  -2.248 0.612  0.299  C13 A1A61 10 
A1A61 C15 C10 C 0 1 Y N N N N N 15.804 4.236  4.774  -3.582 2.259  1.063  C15 A1A61 11 
A1A61 C2  C11 C 0 1 N N S N N N 14.448 -0.677 1.406  0.751  -1.538 0.289  C2  A1A61 12 
A1A61 C4  C12 C 0 1 N N N N N N 13.637 1.131  -0.065 2.059  0.472  0.260  C4  A1A61 13 
A1A61 C5  C13 C 0 1 N N N N N N 13.620 1.708  -1.493 3.106  1.256  1.040  C5  A1A61 14 
A1A61 C7  C14 C 0 1 N N N N N N 11.146 1.675  -0.537 3.621  0.419  -1.681 C7  A1A61 15 
A1A61 C8  C15 C 0 1 N N N N N N 12.235 1.448  0.524  2.189  0.734  -1.235 C8  A1A61 16 
A1A61 N1  N2  N 0 1 N N N N N N 15.059 0.601  1.958  -0.122 -0.448 0.777  N1  A1A61 17 
A1A61 N3  N3  N 0 1 Y N N N N N 15.214 1.038  6.213  -3.504 -0.184 -1.527 N3  A1A61 18 
A1A61 N4  N4  N 0 1 Y N N N N N 15.655 3.368  5.793  -4.183 1.679  -0.024 N4  A1A61 19 
A1A61 O1  O1  O 0 1 N N N N N N 15.203 -2.646 2.764  -0.809 -3.331 0.728  O1  A1A61 20 
A1A61 O2  O2  O 0 1 N N N N N N 11.316 0.826  -1.656 4.538  1.194  -0.905 O2  A1A61 21 
A1A61 H5  H1  H 0 1 N N N N N N 13.268 -1.000 -0.440 2.486  -1.212 1.587  H5  A1A61 22 
A1A61 H6  H2  H 0 1 N N N N N N 14.962 -0.484 -0.740 2.900  -1.507 -0.135 H6  A1A61 23 
A1A61 H9  H3  H 0 1 N N N N N N 12.902 0.076  -2.734 5.245  1.526  1.008  H9  A1A61 24 
A1A61 H10 H4  H 0 1 N N N N N N 12.316 1.699  -3.230 4.709  -0.137 0.667  H10 A1A61 25 
A1A61 H16 H5  H 0 1 N N N N N N 15.621 2.011  0.403  0.692  1.240  1.753  H16 A1A61 26 
A1A61 H15 H6  H 0 1 N N N N N N 14.302 2.581  1.480  0.172  1.521  0.069  H15 A1A61 27 
A1A61 H18 H7  H 0 1 N N N N N N 15.715 3.895  2.585  -1.713 1.898  2.101  H18 A1A61 28 
A1A61 H4  H8  H 0 1 N N N N N N 15.358 -2.591 0.701  1.241  -3.567 0.823  H4  A1A61 29 
A1A61 H3  H9  H 0 1 N N N N N N 16.501 -1.534 1.597  0.517  -2.614 2.141  H3  A1A61 30 
A1A61 H17 H10 H 0 1 N N N N N N 14.841 -0.984 6.190  -2.682 -1.748 -2.594 H17 A1A61 31 
A1A61 H19 H11 H 0 1 N N N N N N 16.005 5.294  4.855  -3.992 3.078  1.636  H19 A1A61 32 
A1A61 H1  H12 H 0 1 N N N N N N 13.525 -0.914 1.956  0.594  -1.704 -0.776 H1  A1A61 33 
A1A61 H8  H13 H 0 1 N N N N N N 14.602 1.537  -1.958 3.051  0.987  2.095  H8  A1A61 34 
A1A61 H7  H14 H 0 1 N N N N N N 13.424 2.789  -1.438 2.920  2.324  0.927  H7  A1A61 35 
A1A61 H11 H15 H 0 1 N N N N N N 11.190 2.721  -0.874 3.824  -0.641 -1.532 H11 A1A61 36 
A1A61 H12 H16 H 0 1 N N N N N N 10.163 1.476  -0.086 3.737  0.667  -2.736 H12 A1A61 37 
A1A61 H14 H17 H 0 1 N N N N N N 12.315 2.358  1.137  1.491  0.098  -1.779 H14 A1A61 38 
A1A61 H13 H18 H 0 1 N N N N N N 11.928 0.604  1.159  1.965  1.781  -1.442 H13 A1A61 39 
A1A61 H20 H19 H 0 1 N N N N N N 15.723 3.636  6.754  -5.040 1.944  -0.393 H20 A1A61 40 
A1A61 H2  H20 H 0 1 N N N N N N 15.814 -3.370 2.839  -1.047 -4.148 1.188  H2  A1A61 41 
# 
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 
A1A61 C6  O2  SING N N 1  
A1A61 C6  C5  SING N N 2  
A1A61 O2  C7  SING N N 3  
A1A61 C5  C4  SING N N 4  
A1A61 C7  C8  SING N N 5  
A1A61 C3  C4  SING N N 6  
A1A61 C3  C2  SING N N 7  
A1A61 C4  C8  SING N N 8  
A1A61 C4  C9  SING N N 9  
A1A61 C9  N1  SING N N 10 
A1A61 C2  C1  SING N N 11 
A1A61 C2  N1  SING N N 12 
A1A61 C1  O1  SING N N 13 
A1A61 N1  C10 SING N N 14 
A1A61 C10 C13 DOUB Y N 15 
A1A61 C10 N2  SING Y N 16 
A1A61 C14 C13 SING Y N 17 
A1A61 C14 C15 DOUB Y N 18 
A1A61 C13 C12 SING Y N 19 
A1A61 N2  C11 DOUB Y N 20 
A1A61 C15 N4  SING Y N 21 
A1A61 C12 N4  SING Y N 22 
A1A61 C12 N3  DOUB Y N 23 
A1A61 C11 N3  SING Y N 24 
A1A61 C3  H5  SING N N 25 
A1A61 C3  H6  SING N N 26 
A1A61 C6  H9  SING N N 27 
A1A61 C6  H10 SING N N 28 
A1A61 C9  H16 SING N N 29 
A1A61 C9  H15 SING N N 30 
A1A61 C14 H18 SING N N 31 
A1A61 C1  H4  SING N N 32 
A1A61 C1  H3  SING N N 33 
A1A61 C11 H17 SING N N 34 
A1A61 C15 H19 SING N N 35 
A1A61 C2  H1  SING N N 36 
A1A61 C5  H8  SING N N 37 
A1A61 C5  H7  SING N N 38 
A1A61 C7  H11 SING N N 39 
A1A61 C7  H12 SING N N 40 
A1A61 C8  H14 SING N N 41 
A1A61 C8  H13 SING N N 42 
A1A61 N4  H20 SING N N 43 
A1A61 O1  H2  SING N N 44 
# 
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 
A1A61 SMILES           ACDLabs              14.52   "OCC1CC2(CN1c1ncnc3[NH]ccc31)CCOCC2"                                                                                                      
A1A61 InChI            InChI                1.06    "InChI=1S/C15H20N4O2/c20-8-11-7-15(2-5-21-6-3-15)9-19(11)14-12-1-4-16-13(12)17-10-18-14/h1,4,10-11,20H,2-3,5-9H2,(H,16,17,18)/t11-/m0/s1" 
A1A61 InChIKey         InChI                1.06    SUOQSJFVCUYJSL-NSHDSACASA-N                                                                                                               
A1A61 SMILES_CANONICAL CACTVS               3.385   "OC[C@@H]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34"                                                                                                 
A1A61 SMILES           CACTVS               3.385   "OC[CH]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34"                                                                                                   
A1A61 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)C[C@H]3CO"                                                                                                
A1A61 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)CC3CO"                                                                                                    
# 
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 
A1A61 "SYSTEMATIC NAME" ACDLabs              14.52   "[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol"       
A1A61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-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 
A1A61 "Create component" 2024-09-16 RCSB 
A1A61 "Initial release"  2025-06-11 RCSB 
# 
