data_A1BJL
# 
_chem_comp.id                                    A1BJL 
_chem_comp.name                                  "[(5S)-7-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[3.5]nonan-5-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        287.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJL 
_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        7HQB 
_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 
A1BJL N2  N1  N 0 1 Y N N N N N -44.677 -29.482 5.034  -1.438 -1.425 -0.184 N2  A1BJL 1  
A1BJL C3  C1  C 0 1 N N N N N N -46.721 -29.322 2.006  0.401  1.432  -0.479 C3  A1BJL 2  
A1BJL C6  C2  C 0 1 N N N N N N -44.725 -31.868 -0.447 3.297  0.610  -1.515 C6  A1BJL 3  
A1BJL C9  C3  C 0 1 N N S N N N -43.890 -30.292 1.522  2.422  -0.305 0.712  C9  A1BJL 4  
A1BJL C12 C4  C 0 1 Y N N N N N -47.023 -29.028 5.035  -2.313 0.713  0.235  C12 A1BJL 5  
A1BJL C14 C5  C 0 1 Y N N N N N -49.061 -28.736 6.024  -3.800 2.388  0.477  C14 A1BJL 6  
A1BJL C1  C6  C 0 1 Y N N N N N -44.711 -29.643 6.382  -2.668 -1.864 -0.420 C1  A1BJL 7  
A1BJL C10 C7  C 0 1 N N N N N N -43.640 -31.567 2.425  3.458  -1.409 0.490  C10 A1BJL 8  
A1BJL C11 C8  C 0 1 N N N N N N -44.261 -29.072 2.421  1.046  -0.792 0.247  C11 A1BJL 9  
A1BJL C13 C9  C 0 1 Y N N N N N -48.420 -28.702 4.789  -2.485 2.130  0.555  C13 A1BJL 10 
A1BJL C15 C10 C 0 1 Y N N N N N -46.916 -29.222 6.454  -3.600 0.209  -0.022 C15 A1BJL 11 
A1BJL C2  C11 C 0 1 Y N N N N N -45.787 -29.184 4.356  -1.215 -0.157 0.144  C2  A1BJL 12 
A1BJL C4  C12 C 0 1 N N N N N N -46.415 -30.416 0.960  1.746  2.026  -0.049 C4  A1BJL 13 
A1BJL C5  C13 C 0 1 N N N N N N -44.976 -30.574 0.407  2.812  0.932  -0.097 C5  A1BJL 14 
A1BJL C7  C14 C 0 1 N N N N N N -45.115 -31.102 -1.733 4.711  0.501  -0.919 C7  A1BJL 15 
A1BJL C8  C15 C 0 1 N N N N N N -44.787 -29.824 -0.967 4.228  1.440  0.201  C8  A1BJL 16 
A1BJL N1  N2  N 0 1 N N N N N N -43.484 -29.967 7.008  -2.848 -3.195 -0.758 N1  A1BJL 17 
A1BJL N3  N3  N 0 1 N N N N N N -45.625 -29.043 2.937  0.069  0.295  0.389  N3  A1BJL 18 
A1BJL N4  N4  N 0 1 Y N N N N N -48.144 -29.035 6.993  -4.478 1.245  0.132  N4  A1BJL 19 
A1BJL N5  N5  N 0 1 Y N N N N N -45.813 -29.534 7.150  -3.729 -1.078 -0.344 N5  A1BJL 20 
A1BJL O1  O1  O 0 1 N N N N N N -42.958 -31.214 3.632  3.086  -2.568 1.237  O1  A1BJL 21 
A1BJL H5  H1  H 0 1 N N N N N N -46.960 -28.392 1.469  -0.375 2.193  -0.395 H5  A1BJL 22 
A1BJL H4  H2  H 0 1 N N N N N N -47.595 -29.643 2.592  0.468  1.093  -1.513 H4  A1BJL 23 
A1BJL H9  H3  H 0 1 N N N N N N -45.397 -32.704 -0.202 2.913  -0.333 -1.905 H9  A1BJL 24 
A1BJL H8  H4  H 0 1 N N N N N N -43.683 -32.219 -0.433 3.179  1.436  -2.216 H8  A1BJL 25 
A1BJL H1  H5  H 0 1 N N N N N N -42.944 -30.057 1.011  2.381  -0.051 1.771  H1  A1BJL 26 
A1BJL H20 H6  H 0 1 N N N N N N -50.113 -28.555 6.190  -4.256 3.350  0.660  H20 A1BJL 27 
A1BJL H14 H7  H 0 1 N N N N N N -44.608 -32.023 2.679  3.501  -1.658 -0.570 H14 A1BJL 28 
A1BJL H15 H8  H 0 1 N N N N N N -43.029 -32.290 1.865  4.436  -1.061 0.821  H15 A1BJL 29 
A1BJL H18 H9  H 0 1 N N N N N N -43.576 -29.069 3.282  1.102  -1.096 -0.798 H18 A1BJL 30 
A1BJL H17 H10 H 0 1 N N N N N N -44.107 -28.159 1.827  0.736  -1.641 0.856  H17 A1BJL 31 
A1BJL H19 H11 H 0 1 N N N N N N -48.871 -28.477 3.834  -1.705 2.833  0.807  H19 A1BJL 32 
A1BJL H6  H12 H 0 1 N N N N N N -47.068 -30.222 0.096  2.022  2.834  -0.727 H6  A1BJL 33 
A1BJL H7  H13 H 0 1 N N N N N N -46.688 -31.379 1.417  1.666  2.415  0.966  H7  A1BJL 34 
A1BJL H10 H14 H 0 1 N N N N N N -46.169 -31.205 -2.030 4.961  -0.501 -0.570 H10 A1BJL 35 
A1BJL H11 H15 H 0 1 N N N N N N -44.469 -31.299 -2.601 5.485  0.936  -1.549 H11 A1BJL 36 
A1BJL H12 H16 H 0 1 N N N N N N -43.765 -29.453 -1.136 4.369  2.497  -0.024 H12 A1BJL 37 
A1BJL H13 H17 H 0 1 N N N N N N -45.506 -29.008 -1.132 4.592  1.164  1.190  H13 A1BJL 38 
A1BJL H2  H18 H 0 1 N N N N N N -42.763 -30.026 6.318  -2.082 -3.787 -0.818 H2  A1BJL 39 
A1BJL H3  H19 H 0 1 N N N N N N -43.252 -29.257 7.673  -3.739 -3.534 -0.934 H3  A1BJL 40 
A1BJL H21 H20 H 0 1 N N N N N N -48.352 -29.106 7.969  -5.439 1.183  0.015  H21 A1BJL 41 
A1BJL H16 H21 H 0 1 N N N N N N -42.819 -31.993 4.157  3.699  -3.310 1.144  H16 A1BJL 42 
# 
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 
A1BJL C7  C8  SING N N 1  
A1BJL C7  C6  SING N N 2  
A1BJL C8  C5  SING N N 3  
A1BJL C6  C5  SING N N 4  
A1BJL C5  C4  SING N N 5  
A1BJL C5  C9  SING N N 6  
A1BJL C4  C3  SING N N 7  
A1BJL C9  C11 SING N N 8  
A1BJL C9  C10 SING N N 9  
A1BJL C3  N3  SING N N 10 
A1BJL C11 N3  SING N N 11 
A1BJL C10 O1  SING N N 12 
A1BJL N3  C2  SING N N 13 
A1BJL C2  N2  DOUB Y N 14 
A1BJL C2  C12 SING Y N 15 
A1BJL C13 C12 SING Y N 16 
A1BJL C13 C14 DOUB Y N 17 
A1BJL N2  C1  SING Y N 18 
A1BJL C12 C15 DOUB Y N 19 
A1BJL C14 N4  SING Y N 20 
A1BJL C1  N1  SING N N 21 
A1BJL C1  N5  DOUB Y N 22 
A1BJL C15 N4  SING Y N 23 
A1BJL C15 N5  SING Y N 24 
A1BJL C3  H5  SING N N 25 
A1BJL C3  H4  SING N N 26 
A1BJL C6  H9  SING N N 27 
A1BJL C6  H8  SING N N 28 
A1BJL C9  H1  SING N N 29 
A1BJL C14 H20 SING N N 30 
A1BJL C10 H14 SING N N 31 
A1BJL C10 H15 SING N N 32 
A1BJL C11 H18 SING N N 33 
A1BJL C11 H17 SING N N 34 
A1BJL C13 H19 SING N N 35 
A1BJL C4  H6  SING N N 36 
A1BJL C4  H7  SING N N 37 
A1BJL C7  H10 SING N N 38 
A1BJL C7  H11 SING N N 39 
A1BJL C8  H12 SING N N 40 
A1BJL C8  H13 SING N N 41 
A1BJL N1  H2  SING N N 42 
A1BJL N1  H3  SING N N 43 
A1BJL N4  H21 SING N N 44 
A1BJL O1  H16 SING N N 45 
# 
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 
A1BJL SMILES           ACDLabs              14.52   "Nc1nc2[NH]ccc2c(n1)N1CCC2(CCC2)C(C1)CO"                                                                                                    
A1BJL InChI            InChI                1.06    "InChI=1S/C15H21N5O/c16-14-18-12-11(2-6-17-12)13(19-14)20-7-5-15(3-1-4-15)10(8-20)9-21/h2,6,10,21H,1,3-5,7-9H2,(H3,16,17,18,19)/t10-/m0/s1" 
A1BJL InChIKey         InChI                1.06    SQOLCBZCYMVTKG-JTQLQIEISA-N                                                                                                                 
A1BJL SMILES_CANONICAL CACTVS               3.385   "Nc1nc2[nH]ccc2c(n1)N3CCC4(CCC4)[C@H](CO)C3"                                                                                                
A1BJL SMILES           CACTVS               3.385   "Nc1nc2[nH]ccc2c(n1)N3CCC4(CCC4)[CH](CO)C3"                                                                                                 
A1BJL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(nc(n2)N)N3CCC4(CCC4)[C@@H](C3)CO"                                                                                             
A1BJL SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(nc(n2)N)N3CCC4(CCC4)C(C3)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 
A1BJL "SYSTEMATIC NAME" ACDLabs              14.52   "[(5S)-7-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[3.5]nonan-5-yl]methanol"        
A1BJL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(9~{S})-7-(2-azanyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[3.5]nonan-9-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 
A1BJL "Create component" 2024-12-09 RCSB 
A1BJL "Initial release"  2025-08-20 RCSB 
# 
