data_A1A9X
# 
_chem_comp.id                                    A1A9X 
_chem_comp.name                                  "[(1s,4s)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-24 
_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                        230.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9X 
_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        7HEK 
_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 
A1A9X N2  N1  N 0 1 Y N N N N N 15.604 3.183  5.243  -3.596 0.334  0.137  N2  A1A9X 1  
A1A9X C3  C1  C 0 1 N N N N N N 14.015 -0.873 0.116  3.308  0.849  0.461  C3  A1A9X 2  
A1A9X C6  C2  C 0 1 Y N N N N N 14.695 0.351  3.411  -0.119 -0.354 0.348  C6  A1A9X 3  
A1A9X C9  C3  C 0 1 Y N N N N N 15.504 3.795  3.973  -3.227 1.502  0.752  C9  A1A9X 4  
A1A9X C12 C4  C 0 1 N N N N N N 15.902 -1.344 1.084  2.706  -0.740 -0.652 C12 A1A9X 5  
A1A9X C1  C5  C 0 1 N N N N N N 13.821 -2.331 2.194  1.525  1.525  -1.402 C1  A1A9X 6  
A1A9X C10 C6  C 0 1 Y N N N N N 15.305 1.843  5.154  -2.498 -0.456 -0.067 C10 A1A9X 7  
A1A9X C11 C7  C 0 1 Y N N N N N 14.949 -0.330 5.673  -1.098 -2.181 -0.665 C11 A1A9X 8  
A1A9X C2  C8  C 0 1 N N N N N N 14.474 -1.189 1.607  1.975  0.584  -0.283 C2  A1A9X 9  
A1A9X C4  C9  C 0 1 N N N N N N 15.459 -0.408 -0.107 3.142  -0.646 0.843  C4  A1A9X 10 
A1A9X C5  C10 C 0 1 N N N N N N 15.359 0.807  0.796  1.823  -0.617 1.689  C5  A1A9X 11 
A1A9X C7  C11 C 0 1 Y N N N N N 15.008 1.654  3.753  -1.385 0.244  0.435  C7  A1A9X 12 
A1A9X C8  C12 C 0 1 Y N N N N N 15.129 2.880  3.013  -1.900 1.509  0.957  C8  A1A9X 13 
A1A9X N1  N2  N 0 1 N N N N N N 14.382 0.279  1.971  1.006  0.294  0.828  N1  A1A9X 14 
A1A9X N3  N3  N 0 1 Y N N N N N 15.279 0.899  6.096  -2.303 -1.659 -0.605 N3  A1A9X 15 
A1A9X N4  N4  N 0 1 Y N N N N N 14.650 -0.627 4.372  -0.026 -1.559 -0.207 N4  A1A9X 16 
A1A9X O1  O1  O 0 1 N N N N N N 14.817 -2.903 3.012  0.284  1.064  -1.941 O1  A1A9X 17 
A1A9X H11 H1  H 0 1 N N N N N N 15.856 3.657  6.087  -4.503 0.099  -0.113 H11 A1A9X 18 
A1A9X H5  H2  H 0 1 N N N N N N 13.252 -0.086 0.020  4.155  1.056  -0.192 H5  A1A9X 19 
A1A9X H4  H3  H 0 1 N N N N N N 13.712 -1.751 -0.474 3.227  1.541  1.299  H4  A1A9X 20 
A1A9X H10 H4  H 0 1 N N N N N N 15.696 4.840  3.780  -3.902 2.299  1.028  H10 A1A9X 21 
A1A9X H14 H5  H 0 1 N N N N N N 16.179 -2.367 0.791  2.044  -1.575 -0.878 H14 A1A9X 22 
A1A9X H13 H6  H 0 1 N N N N N N 16.682 -0.925 1.737  3.519  -0.623 -1.369 H13 A1A9X 23 
A1A9X H2  H7  H 0 1 N N N N N N 12.952 -2.021 2.793  1.395  2.530  -1.001 H2  A1A9X 24 
A1A9X H3  H8  H 0 1 N N N N N N 13.497 -3.039 1.417  2.279  1.541  -2.188 H3  A1A9X 25 
A1A9X H12 H9  H 0 1 N N N N N N 14.918 -1.129 6.399  -0.979 -3.158 -1.108 H12 A1A9X 26 
A1A9X H6  H10 H 0 1 N N N N N N 15.960 -0.413 -1.086 3.986  -1.226 1.217  H6  A1A9X 27 
A1A9X H8  H11 H 0 1 N N N N N N 16.345 1.090  1.194  1.373  -1.608 1.760  H8  A1A9X 28 
A1A9X H7  H12 H 0 1 N N N N N N 14.918 1.663  0.265  1.992  -0.188 2.676  H7  A1A9X 29 
A1A9X H9  H13 H 0 1 N N N N N N 14.965 3.045  1.958  -1.324 2.296  1.422  H9  A1A9X 30 
A1A9X H1  H14 H 0 1 N N N N N N 14.468 -3.674 3.444  -0.062 1.613  -2.658 H1  A1A9X 31 
# 
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 
A1A9X C4  C3  SING N N 1  
A1A9X C4  C5  SING N N 2  
A1A9X C4  C12 SING N N 3  
A1A9X C3  C2  SING N N 4  
A1A9X C5  N1  SING N N 5  
A1A9X C12 C2  SING N N 6  
A1A9X C2  N1  SING N N 7  
A1A9X C2  C1  SING N N 8  
A1A9X N1  C6  SING N N 9  
A1A9X C1  O1  SING N N 10 
A1A9X C8  C7  SING Y N 11 
A1A9X C8  C9  DOUB Y N 12 
A1A9X C6  C7  DOUB Y N 13 
A1A9X C6  N4  SING Y N 14 
A1A9X C7  C10 SING Y N 15 
A1A9X C9  N2  SING Y N 16 
A1A9X N4  C11 DOUB Y N 17 
A1A9X C10 N2  SING Y N 18 
A1A9X C10 N3  DOUB Y N 19 
A1A9X C11 N3  SING Y N 20 
A1A9X N2  H11 SING N N 21 
A1A9X C3  H5  SING N N 22 
A1A9X C3  H4  SING N N 23 
A1A9X C9  H10 SING N N 24 
A1A9X C12 H14 SING N N 25 
A1A9X C12 H13 SING N N 26 
A1A9X C1  H2  SING N N 27 
A1A9X C1  H3  SING N N 28 
A1A9X C11 H12 SING N N 29 
A1A9X C4  H6  SING N N 30 
A1A9X C5  H8  SING N N 31 
A1A9X C5  H7  SING N N 32 
A1A9X C8  H9  SING N N 33 
A1A9X O1  H1  SING N N 34 
# 
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 
A1A9X SMILES           ACDLabs              14.52   "OCC12CC(C1)CN2c1ncnc2[NH]ccc12"                                                                                   
A1A9X InChI            InChI                1.06    "InChI=1S/C12H14N4O/c17-6-12-3-8(4-12)5-16(12)11-9-1-2-13-10(9)14-7-15-11/h1-2,7-8,17H,3-6H2,(H,13,14,15)/t8-,12+" 
A1A9X InChIKey         InChI                1.06    PLQVMDMZXURVBG-LYWQIFSTSA-N                                                                                        
A1A9X SMILES_CANONICAL CACTVS               3.385   "OCC12CC(CN1c3ncnc4[nH]ccc34)C2"                                                                                   
A1A9X SMILES           CACTVS               3.385   "OCC12CC(CN1c3ncnc4[nH]ccc34)C2"                                                                                   
A1A9X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4CC3(C4)CO"                                                                                 
A1A9X SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4CC3(C4)CO"                                                                                 
# 
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 
A1A9X "SYSTEMATIC NAME" ACDLabs              14.52   "[(1s,4s)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol" 
A1A9X "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-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 
A1A9X "Create component" 2024-09-24 RCSB 
A1A9X "Initial release"  2025-06-11 RCSB 
# 
