data_A1A8G
# 
_chem_comp.id                                    A1A8G 
_chem_comp.name                                  "[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-19 
_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                        286.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8G 
_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        7HDI 
_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 
A1A8G N2  N1  N 0 1 Y N N N N N 14.976 -0.204 3.670  -1.432 -1.169 -1.017 N2  A1A8G 1  
A1A8G C3  C1  C 0 1 N N N N N N 14.210 0.179  -0.650 2.232  -0.998 0.549  C3  A1A8G 2  
A1A8G C6  C2  C 0 1 N N N N N N 12.580 1.817  -2.782 4.523  0.928  0.535  C6  A1A8G 3  
A1A8G C9  C3  C 0 1 N N N N N N 12.457 1.963  0.197  2.200  0.756  -1.254 C9  A1A8G 4  
A1A8G C12 C4  C 0 1 Y N N N N N 14.982 -0.162 5.054  -2.528 -1.095 -1.751 C12 A1A8G 5  
A1A8G C14 C5  C 0 1 Y N N N N N 15.376 2.175  3.654  -2.227 0.606  0.296  C14 A1A8G 6  
A1A8G C1  C6  C 0 1 N N N N N N 16.221 -1.092 0.411  0.539  -2.797 1.089  C1  A1A8G 7  
A1A8G C10 C7  C 0 1 N N N N N N 14.790 2.089  0.697  0.664  0.841  0.738  C10 A1A8G 8  
A1A8G C11 C8  C 0 1 Y N N N N N 15.161 0.941  2.954  -1.238 -0.347 0.009  C11 A1A8G 9  
A1A8G C13 C9  C 0 1 Y N N N N N 15.353 2.043  5.049  -3.378 0.649  -0.514 C13 A1A8G 10 
A1A8G C15 C10 C 0 1 Y N N N N N 15.632 3.580  3.412  -2.395 1.657  1.298  C15 A1A8G 11 
A1A8G C16 C11 C 0 1 Y N N N N N 15.732 4.234  4.617  -3.576 2.246  1.050  C16 A1A8G 12 
A1A8G C2  C12 C 0 1 N N S N N N 14.889 -0.307 0.702  0.793  -1.513 0.296  C2  A1A8G 13 
A1A8G C4  C13 C 0 1 N N N N N N 13.821 1.678  -0.470 2.081  0.509  0.244  C4  A1A8G 14 
A1A8G C5  C14 C 0 1 N N N N N N 13.720 2.313  -1.880 3.120  1.309  1.017  C5  A1A8G 15 
A1A8G C7  C15 C 0 1 N N N N N N 11.209 1.555  -2.081 4.639  1.211  -0.965 C7  A1A8G 16 
A1A8G C8  C16 C 0 1 N N N N N N 11.251 1.332  -0.543 3.606  0.377  -1.726 C8  A1A8G 17 
A1A8G N1  N2  N 0 1 N N N N N N 15.175 0.908  1.507  -0.090 -0.428 0.776  N1  A1A8G 18 
A1A8G N3  N3  N 0 1 Y N N N N N 15.165 0.927  5.817  -3.480 -0.218 -1.520 N3  A1A8G 19 
A1A8G N4  N4  N 0 1 Y N N N N N 15.568 3.290  5.670  -4.174 1.651  -0.031 N4  A1A8G 20 
A1A8G O1  O1  O 0 1 N N N N N N 15.841 -2.344 -0.092 -0.748 -3.318 0.753  O1  A1A8G 21 
A1A8G H6  H1  H 0 1 N N N N N N 13.310 -0.420 -0.854 2.527  -1.158 1.586  H6  A1A8G 22 
A1A8G H5  H2  H 0 1 N N N N N N 14.918 0.073  -1.485 2.941  -1.466 -0.134 H5  A1A8G 23 
A1A8G H9  H3  H 0 1 N N N N N N 12.905 0.874  -3.246 5.265  1.515  1.074  H9  A1A8G 24 
A1A8G H10 H4  H 0 1 N N N N N N 12.418 2.573  -3.564 4.695  -0.133 0.719  H10 A1A8G 25 
A1A8G H15 H5  H 0 1 N N N N N N 12.310 3.053  0.232  1.464  0.149  -1.781 H15 A1A8G 26 
A1A8G H16 H6  H 0 1 N N N N N N 12.482 1.563  1.221  2.019  1.810  -1.464 H16 A1A8G 27 
A1A8G H19 H7  H 0 1 N N N N N N 14.824 -1.097 5.570  -2.646 -1.782 -2.576 H19 A1A8G 28 
A1A8G H3  H8  H 0 1 N N N N N N 16.801 -1.214 1.338  1.305  -3.533 0.845  H3  A1A8G 29 
A1A8G H4  H9  H 0 1 N N N N N N 16.827 -0.552 -0.331 0.574  -2.577 2.156  H4  A1A8G 30 
A1A8G H18 H10 H 0 1 N N N N N N 15.696 2.543  0.269  0.710  1.275  1.736  H18 A1A8G 31 
A1A8G H17 H11 H 0 1 N N N N N N 14.284 2.820  1.345  0.182  1.538  0.052  H17 A1A8G 32 
A1A8G H20 H12 H 0 1 N N N N N N 15.729 4.040  2.440  -1.701 1.912  2.086  H20 A1A8G 33 
A1A8G H21 H13 H 0 1 N N N N N N 15.907 5.292  4.744  -3.993 3.064  1.617  H21 A1A8G 34 
A1A8G H1  H14 H 0 1 N N N N N N 14.190 -0.966 1.238  0.635  -1.689 -0.769 H1  A1A8G 35 
A1A8G H8  H15 H 0 1 N N N N N N 14.668 2.116  -2.403 3.030  1.090  2.081  H8  A1A8G 36 
A1A8G H7  H16 H 0 1 N N N N N N 13.592 3.398  -1.748 2.957  2.374  0.850  H7  A1A8G 37 
A1A8G H11 H17 H 0 1 N N N N N N 10.562 2.423  -2.276 4.458  2.269  -1.149 H11 A1A8G 38 
A1A8G H12 H18 H 0 1 N N N N N N 10.766 0.658  -2.537 5.640  0.949  -1.307 H12 A1A8G 39 
A1A8G H14 H19 H 0 1 N N N N N N 10.332 1.758  -0.115 3.781  -0.682 -1.534 H14 A1A8G 40 
A1A8G H13 H20 H 0 1 N N N N N N 11.272 0.248  -0.360 3.697  0.573  -2.794 H13 A1A8G 41 
A1A8G H22 H21 H 0 1 N N N N N N 15.599 3.474  6.652  -5.034 1.904  -0.400 H22 A1A8G 42 
A1A8G H2  H22 H 0 1 N N N N N N 16.617 -2.857 -0.284 -0.977 -4.134 1.220  H2  A1A8G 43 
# 
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 
A1A8G C6  C7  SING N N 1  
A1A8G C6  C5  SING N N 2  
A1A8G C7  C8  SING N N 3  
A1A8G C5  C4  SING N N 4  
A1A8G C3  C4  SING N N 5  
A1A8G C3  C2  SING N N 6  
A1A8G C8  C9  SING N N 7  
A1A8G C4  C9  SING N N 8  
A1A8G C4  C10 SING N N 9  
A1A8G O1  C1  SING N N 10 
A1A8G C1  C2  SING N N 11 
A1A8G C10 N1  SING N N 12 
A1A8G C2  N1  SING N N 13 
A1A8G N1  C11 SING N N 14 
A1A8G C11 C14 DOUB Y N 15 
A1A8G C11 N2  SING Y N 16 
A1A8G C15 C14 SING Y N 17 
A1A8G C15 C16 DOUB Y N 18 
A1A8G C14 C13 SING Y N 19 
A1A8G N2  C12 DOUB Y N 20 
A1A8G C16 N4  SING Y N 21 
A1A8G C13 N4  SING Y N 22 
A1A8G C13 N3  DOUB Y N 23 
A1A8G C12 N3  SING Y N 24 
A1A8G C3  H6  SING N N 25 
A1A8G C3  H5  SING N N 26 
A1A8G C6  H9  SING N N 27 
A1A8G C6  H10 SING N N 28 
A1A8G C9  H15 SING N N 29 
A1A8G C9  H16 SING N N 30 
A1A8G C12 H19 SING N N 31 
A1A8G C1  H3  SING N N 32 
A1A8G C1  H4  SING N N 33 
A1A8G C10 H18 SING N N 34 
A1A8G C10 H17 SING N N 35 
A1A8G C15 H20 SING N N 36 
A1A8G C16 H21 SING N N 37 
A1A8G C2  H1  SING N N 38 
A1A8G C5  H8  SING N N 39 
A1A8G C5  H7  SING N N 40 
A1A8G C7  H11 SING N N 41 
A1A8G C7  H12 SING N N 42 
A1A8G C8  H14 SING N N 43 
A1A8G C8  H13 SING N N 44 
A1A8G N4  H22 SING N N 45 
A1A8G O1  H2  SING N N 46 
# 
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 
A1A8G SMILES           ACDLabs              14.52   "OCC1CC2(CCCCC2)CN1c1ncnc2[NH]ccc21"                                                                                                          
A1A8G InChI            InChI                1.06    "InChI=1S/C16H22N4O/c21-9-12-8-16(5-2-1-3-6-16)10-20(12)15-13-4-7-17-14(13)18-11-19-15/h4,7,11-12,21H,1-3,5-6,8-10H2,(H,17,18,19)/t12-/m0/s1" 
A1A8G InChIKey         InChI                1.06    PLOGNNSDJGUVLL-LBPRGKRZSA-N                                                                                                                   
A1A8G SMILES_CANONICAL CACTVS               3.385   "OC[C@@H]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34"                                                                                                     
A1A8G SMILES           CACTVS               3.385   "OC[CH]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34"                                                                                                       
A1A8G SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)C[C@H]3CO"                                                                                                    
A1A8G SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)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 
A1A8G "SYSTEMATIC NAME" ACDLabs              14.52   "[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol"       
A1A8G "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-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 
A1A8G "Create component" 2024-09-19 RCSB 
A1A8G "Initial release"  2025-06-11 RCSB 
# 
