data_A1A8H
# 
_chem_comp.id                                    A1A8H 
_chem_comp.name                                  "[(7S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 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                        258.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8H 
_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        7HDJ 
_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 
A1A8H N2  N1  N 0 1 Y N N N N N 14.908 -0.171 3.740  -1.255 -1.405 -0.734 N2  A1A8H 1  
A1A8H C3  C1  C 0 1 N N N N N N 14.129 0.259  -0.614 2.744  -1.092 -0.008 C3  A1A8H 2  
A1A8H C6  C2  C 0 1 N N N N N N 11.790 2.256  -1.489 3.901  2.169  -0.339 C6  A1A8H 3  
A1A8H C9  C3  C 0 1 Y N N N N N 15.063 0.998  3.032  -0.803 -0.351 -0.061 C9  A1A8H 4  
A1A8H C12 C4  C 0 1 Y N N N N N 15.300 2.216  3.778  -1.695 0.699  0.207  C12 A1A8H 5  
A1A8H C14 C5  C 0 1 Y N N N N N 15.689 4.258  4.815  -2.817 2.555  0.817  C14 A1A8H 6  
A1A8H C1  C6  C 0 1 N N N N N N 16.002 -1.079 0.527  1.004  -2.643 0.966  C1  A1A8H 7  
A1A8H C10 C7  C 0 1 Y N N N N N 14.966 -0.164 5.127  -2.510 -1.466 -1.142 C10 A1A8H 8  
A1A8H C11 C8  C 0 1 Y N N N N N 15.334 2.056  5.206  -3.022 0.591  -0.247 C11 A1A8H 9  
A1A8H C13 C9  C 0 1 Y N N N N N 15.535 3.654  3.562  -1.602 1.987  0.892  C13 A1A8H 10 
A1A8H C2  C10 C 0 1 N N S N N N 14.687 -0.242 0.765  1.256  -1.514 -0.035 C2  A1A8H 11 
A1A8H C4  C11 C 0 1 N N N N N N 13.704 1.728  -0.432 2.718  0.430  -0.190 C4  A1A8H 12 
A1A8H C5  C12 C 0 1 N N N N N N 13.293 2.593  -1.701 3.533  1.231  0.826  C5  A1A8H 13 
A1A8H C7  C13 C 0 1 N N N N N N 12.172 1.858  -0.049 3.634  0.981  -1.282 C7  A1A8H 14 
A1A8H C8  C14 C 0 1 N N N N N N 14.649 2.166  0.747  1.239  0.820  -0.306 C8  A1A8H 15 
A1A8H N1  N2  N 0 1 N N N N N N 15.004 0.973  1.582  0.511  -0.292 0.364  N1  A1A8H 16 
A1A8H N3  N3  N 0 1 Y N N N N N 15.177 0.904  5.901  -3.379 -0.506 -0.914 N3  A1A8H 17 
A1A8H N4  N4  N 0 1 Y N N N N N 15.567 3.291  5.750  -3.675 1.729  0.138  N4  A1A8H 18 
A1A8H O1  O1  O 0 1 N N N N N N 15.661 -2.278 -0.141 -0.346 -3.097 0.843  O1  A1A8H 19 
A1A8H H5  H1  H 0 1 N N N N N N 13.262 -0.349 -0.912 3.195  -1.353 0.950  H5  A1A8H 20 
A1A8H H6  H2  H 0 1 N N N N N N 14.910 0.186  -1.385 3.287  -1.564 -0.826 H6  A1A8H 21 
A1A8H H9  H3  H 0 1 N N N N N N 11.109 3.116  -1.565 3.202  2.995  -0.470 H9  A1A8H 22 
A1A8H H10 H4  H 0 1 N N N N N N 11.410 1.432  -2.110 4.942  2.492  -0.329 H10 A1A8H 23 
A1A8H H17 H5  H 0 1 N N N N N N 15.872 5.306  5.000  -3.078 3.518  1.231  H17 A1A8H 24 
A1A8H H3  H6  H 0 1 N N N N N N 16.471 -1.314 1.494  1.685  -3.469 0.762  H3  A1A8H 25 
A1A8H H4  H7  H 0 1 N N N N N N 16.704 -0.498 -0.090 1.173  -2.276 1.979  H4  A1A8H 26 
A1A8H H15 H8  H 0 1 N N N N N N 14.828 -1.111 5.627  -2.836 -2.341 -1.686 H15 A1A8H 27 
A1A8H H16 H9  H 0 1 N N N N N N 15.580 4.154  2.606  -0.725 2.402  1.367  H16 A1A8H 28 
A1A8H H1  H10 H 0 1 N N N N N N 13.934 -0.867 1.268  0.968  -1.826 -1.039 H1  A1A8H 29 
A1A8H H8  H11 H 0 1 N N N N N N 13.704 2.214  -2.648 4.384  0.684  1.232  H8  A1A8H 30 
A1A8H H7  H12 H 0 1 N N N N N N 13.526 3.664  -1.603 2.926  1.707  1.596  H7  A1A8H 31 
A1A8H H12 H13 H 0 1 N N N N N N 11.968 2.643  0.694  3.107  1.258  -2.195 H12 A1A8H 32 
A1A8H H11 H14 H 0 1 N N N N N N 11.718 0.912  0.282  4.513  0.365  -1.469 H11 A1A8H 33 
A1A8H H14 H15 H 0 1 N N N N N N 15.567 2.609  0.334  1.051  1.763  0.209  H14 A1A8H 34 
A1A8H H13 H16 H 0 1 N N N N N N 14.133 2.909  1.372  0.944  0.891  -1.353 H13 A1A8H 35 
A1A8H H18 H17 H 0 1 N N N N N N 15.639 3.459  6.733  -4.608 1.924  -0.042 H18 A1A8H 36 
A1A8H H2  H18 H 0 1 N N N N N N 16.446 -2.792 -0.290 -0.577 -3.814 1.449  H2  A1A8H 37 
# 
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 
A1A8H C5  C6  SING N N 1  
A1A8H C5  C4  SING N N 2  
A1A8H C6  C7  SING N N 3  
A1A8H C3  C4  SING N N 4  
A1A8H C3  C2  SING N N 5  
A1A8H C4  C7  SING N N 6  
A1A8H C4  C8  SING N N 7  
A1A8H O1  C1  SING N N 8  
A1A8H C1  C2  SING N N 9  
A1A8H C8  N1  SING N N 10 
A1A8H C2  N1  SING N N 11 
A1A8H N1  C9  SING N N 12 
A1A8H C9  N2  DOUB Y N 13 
A1A8H C9  C12 SING Y N 14 
A1A8H C13 C12 SING Y N 15 
A1A8H C13 C14 DOUB Y N 16 
A1A8H N2  C10 SING Y N 17 
A1A8H C12 C11 DOUB Y N 18 
A1A8H C14 N4  SING Y N 19 
A1A8H C10 N3  DOUB Y N 20 
A1A8H C11 N4  SING Y N 21 
A1A8H C11 N3  SING Y N 22 
A1A8H C3  H5  SING N N 23 
A1A8H C3  H6  SING N N 24 
A1A8H C6  H9  SING N N 25 
A1A8H C6  H10 SING N N 26 
A1A8H C14 H17 SING N N 27 
A1A8H C1  H3  SING N N 28 
A1A8H C1  H4  SING N N 29 
A1A8H C10 H15 SING N N 30 
A1A8H C13 H16 SING N N 31 
A1A8H C2  H1  SING N N 32 
A1A8H C5  H8  SING N N 33 
A1A8H C5  H7  SING N N 34 
A1A8H C7  H12 SING N N 35 
A1A8H C7  H11 SING N N 36 
A1A8H C8  H14 SING N N 37 
A1A8H C8  H13 SING N N 38 
A1A8H N4  H18 SING N N 39 
A1A8H O1  H2  SING N N 40 
# 
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 
A1A8H SMILES           ACDLabs              14.52   "OCC1CC2(CCC2)CN1c1ncnc2[NH]ccc12"                                                                                                  
A1A8H InChI            InChI                1.06    "InChI=1S/C14H18N4O/c19-7-10-6-14(3-1-4-14)8-18(10)13-11-2-5-15-12(11)16-9-17-13/h2,5,9-10,19H,1,3-4,6-8H2,(H,15,16,17)/t10-/m0/s1" 
A1A8H InChIKey         InChI                1.06    JKDCXEJVKAHQHT-JTQLQIEISA-N                                                                                                         
A1A8H SMILES_CANONICAL CACTVS               3.385   "OC[C@@H]1CC2(CCC2)CN1c3ncnc4[nH]ccc34"                                                                                             
A1A8H SMILES           CACTVS               3.385   "OC[CH]1CC2(CCC2)CN1c3ncnc4[nH]ccc34"                                                                                               
A1A8H SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4(CCC4)C[C@H]3CO"                                                                                            
A1A8H SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4(CCC4)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 
A1A8H "SYSTEMATIC NAME" ACDLabs              14.52   "[(7S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol"       
A1A8H "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(7~{S})-6-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-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 
A1A8H "Create component" 2024-09-19 RCSB 
A1A8H "Initial release"  2025-06-11 RCSB 
# 
