data_A1A66
# 
_chem_comp.id                                    A1A66 
_chem_comp.name                                  "[(6S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-16 
_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                        244.292 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A66 
_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        7HD7 
_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 
A1A66 O1  O1  O 0 1 N N N N N N 15.705 -2.275 -0.106 -1.474 3.155  0.838  O1  A1A66 1  
A1A66 C1  C1  C 0 1 N N N N N N 16.086 -0.996 0.333  -2.451 2.115  0.759  C1  A1A66 2  
A1A66 C2  C2  C 0 1 N N S N N N 14.802 -0.357 0.924  -1.894 0.953  -0.066 C2  A1A66 3  
A1A66 C3  C3  C 0 1 N N N N N N 13.848 0.071  -0.212 -2.981 -0.130 -0.249 C3  A1A66 4  
A1A66 C4  C4  C 0 1 N N N N N N 13.633 1.542  -0.069 -2.186 -1.440 -0.102 C4  A1A66 5  
A1A66 C5  C5  C 0 1 N N N N N N 13.032 2.363  -1.203 -2.852 -2.802 -0.153 C5  A1A66 6  
A1A66 C6  C6  C 0 1 N N N N N N 12.208 2.067  0.019  -1.912 -2.358 -1.279 C6  A1A66 7  
A1A66 C7  C7  C 0 1 N N N N N N 14.745 2.047  0.818  -1.109 -1.085 0.935  C7  A1A66 8  
A1A66 C8  C8  C 0 1 Y N N N N N 15.197 0.961  3.060  0.400  0.412  -0.093 C8  A1A66 9  
A1A66 C10 C9  C 0 1 Y N N N N N 15.361 2.020  5.241  2.763  0.003  -0.392 C10 A1A66 10 
A1A66 C11 C10 C 0 1 Y N N N N N 15.376 2.155  3.817  1.605  -0.115 0.398  C11 A1A66 11 
A1A66 C12 C11 C 0 1 Y N N N N N 15.599 3.558  3.599  2.010  -0.813 1.616  C12 A1A66 12 
A1A66 C13 C12 C 0 1 Y N N N N N 15.690 4.209  4.815  3.324  -1.066 1.500  C13 A1A66 13 
A1A66 C9  C13 C 0 1 Y N N N N N 15.034 -0.187 5.111  1.518  1.089  -1.994 C9  A1A66 14 
A1A66 N1  N1  N 0 1 N N N N N N 15.188 0.894  1.650  -0.765 0.327  0.649  N1  A1A66 15 
A1A66 N2  N2  N 0 1 Y N N N N N 15.040 -0.213 3.736  0.407  1.001  -1.285 N2  A1A66 16 
A1A66 N3  N3  N 0 1 Y N N N N N 15.187 0.856  5.933  2.669  0.610  -1.574 N3  A1A66 17 
A1A66 N4  N4  N 0 1 Y N N N N N 15.544 3.255  5.829  3.786  -0.583 0.303  N4  A1A66 18 
A1A66 H2  H1  H 0 1 N N N N N N 16.457 -2.719 -0.481 -1.760 3.925  1.348  H2  A1A66 19 
A1A66 H4  H2  H 0 1 N N N N N N 16.867 -1.072 1.104  -2.691 1.766  1.763  H4  A1A66 20 
A1A66 H3  H3  H 0 1 N N N N N N 16.460 -0.396 -0.510 -3.353 2.500  0.282  H3  A1A66 21 
A1A66 H1  H4  H 0 1 N N N N N N 14.300 -1.066 1.599  -1.561 1.316  -1.038 H1  A1A66 22 
A1A66 H6  H5  H 0 1 N N N N N N 12.890 -0.462 -0.122 -3.740 -0.050 0.529  H6  A1A66 23 
A1A66 H5  H6  H 0 1 N N N N N N 14.301 -0.152 -1.190 -3.432 -0.060 -1.239 H5  A1A66 24 
A1A66 H8  H7  H 0 1 N N N N N N 13.390 3.386  -1.389 -2.488 -3.566 0.535  H8  A1A66 25 
A1A66 H7  H8  H 0 1 N N N N N N 12.787 1.880  -2.161 -3.919 -2.834 -0.370 H7  A1A66 26 
A1A66 H10 H9  H 0 1 N N N N N N 11.963 2.875  0.725  -2.362 -2.097 -2.237 H10 A1A66 27 
A1A66 H9  H10 H 0 1 N N N N N N 11.361 1.368  -0.047 -0.931 -2.829 -1.332 H9  A1A66 28 
A1A66 H12 H11 H 0 1 N N N N N N 15.581 2.415  0.205  -1.508 -1.181 1.945  H12 A1A66 29 
A1A66 H11 H12 H 0 1 N N N N N N 14.377 2.859  1.462  -0.235 -1.722 0.809  H11 A1A66 30 
A1A66 H14 H13 H 0 1 N N N N N N 15.683 4.032  2.632  1.375  -1.075 2.449  H14 A1A66 31 
A1A66 H15 H14 H 0 1 N N N N N N 15.846 5.268  4.958  3.926  -1.574 2.239  H15 A1A66 32 
A1A66 H13 H15 H 0 1 N N N N N N 14.885 -1.142 5.594  1.480  1.575  -2.957 H13 A1A66 33 
A1A66 H16 H16 H 0 1 N N N N N N 15.568 3.437  6.812  4.703  -0.647 -0.006 H16 A1A66 34 
# 
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 
A1A66 C5  C4  SING N N 1  
A1A66 C5  C6  SING N N 2  
A1A66 C3  C4  SING N N 3  
A1A66 C3  C2  SING N N 4  
A1A66 O1  C1  SING N N 5  
A1A66 C4  C6  SING N N 6  
A1A66 C4  C7  SING N N 7  
A1A66 C1  C2  SING N N 8  
A1A66 C7  N1  SING N N 9  
A1A66 C2  N1  SING N N 10 
A1A66 N1  C8  SING N N 11 
A1A66 C8  N2  DOUB Y N 12 
A1A66 C8  C11 SING Y N 13 
A1A66 C12 C11 SING Y N 14 
A1A66 C12 C13 DOUB Y N 15 
A1A66 N2  C9  SING Y N 16 
A1A66 C11 C10 DOUB Y N 17 
A1A66 C13 N4  SING Y N 18 
A1A66 C9  N3  DOUB Y N 19 
A1A66 C10 N4  SING Y N 20 
A1A66 C10 N3  SING Y N 21 
A1A66 O1  H2  SING N N 22 
A1A66 C1  H4  SING N N 23 
A1A66 C1  H3  SING N N 24 
A1A66 C2  H1  SING N N 25 
A1A66 C3  H6  SING N N 26 
A1A66 C3  H5  SING N N 27 
A1A66 C5  H8  SING N N 28 
A1A66 C5  H7  SING N N 29 
A1A66 C6  H10 SING N N 30 
A1A66 C6  H9  SING N N 31 
A1A66 C7  H12 SING N N 32 
A1A66 C7  H11 SING N N 33 
A1A66 C12 H14 SING N N 34 
A1A66 C13 H15 SING N N 35 
A1A66 C9  H13 SING N N 36 
A1A66 N4  H16 SING N N 37 
# 
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 
A1A66 SMILES           ACDLabs              14.52   "OCC1CC2(CC2)CN1c1ncnc2[NH]ccc12"                                                                                           
A1A66 InChI            InChI                1.06    "InChI=1S/C13H16N4O/c18-6-9-5-13(2-3-13)7-17(9)12-10-1-4-14-11(10)15-8-16-12/h1,4,8-9,18H,2-3,5-7H2,(H,14,15,16)/t9-/m0/s1" 
A1A66 InChIKey         InChI                1.06    ZUCSUEFHNVYEEE-VIFPVBQESA-N                                                                                                 
A1A66 SMILES_CANONICAL CACTVS               3.385   "OC[C@@H]1CC2(CC2)CN1c3ncnc4[nH]ccc34"                                                                                      
A1A66 SMILES           CACTVS               3.385   "OC[CH]1CC2(CC2)CN1c3ncnc4[nH]ccc34"                                                                                        
A1A66 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4(CC4)C[C@H]3CO"                                                                                     
A1A66 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC4(CC4)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 
A1A66 "SYSTEMATIC NAME" ACDLabs              14.52   "[(6S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol"       
A1A66 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(6~{S})-5-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-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 
A1A66 "Create component" 2024-09-16 RCSB 
A1A66 "Initial release"  2025-06-11 RCSB 
# 
