data_A1A9K
# 
_chem_comp.id                                    A1A9K 
_chem_comp.name                                  "(3aR,6S,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol" 
_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                     2024-09-23 
_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                     A1A9K 
_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        7HE8 
_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 
A1A9K N2  N1  N 0 1 Y N N N N N 14.719 -0.112 4.494  -0.605 -1.381 -0.757 N2  A1A9K 1  
A1A9K C3  C1  C 0 1 N N N N N N 14.887 -1.302 -0.548 3.985  0.522  -0.670 C3  A1A9K 2  
A1A9K C6  C2  C 0 1 N N N N N N 14.566 1.834  1.245  0.514  1.804  -0.401 C6  A1A9K 3  
A1A9K C9  C3  C 0 1 Y N N N N N 15.249 2.203  5.720  -3.072 -0.437 -0.153 C9  A1A9K 4  
A1A9K C12 C4  C 0 1 Y N N N N N 15.674 4.334  5.126  -3.755 1.426  0.897  C12 A1A9K 5  
A1A9K C1  C5  C 0 1 N N S N N N 15.310 -1.727 1.835  2.588  -0.520 1.035  C1  A1A9K 6  
A1A9K C10 C6  C 0 1 Y N N N N N 15.198 2.243  4.282  -1.929 0.297  0.213  C10 A1A9K 7  
A1A9K C11 C7  C 0 1 Y N N N N N 15.477 3.628  3.955  -2.414 1.498  0.891  C11 A1A9K 8  
A1A9K C13 C8  C 0 1 N N S N N N 14.295 -0.536 1.750  1.688  -0.279 -0.201 C13 A1A9K 9  
A1A9K C2  C9  C 0 1 N N N N N N 15.267 -2.388 0.444  4.013  -0.557 0.432  C2  A1A9K 10 
A1A9K C4  C10 C 0 1 N N R N N N 13.964 -0.350 0.233  2.518  0.674  -1.101 C4  A1A9K 11 
A1A9K C5  C11 C 0 1 N N N N N N 14.148 1.130  -0.088 2.011  2.078  -0.687 C5  A1A9K 12 
A1A9K C7  C12 C 0 1 Y N N N N N 14.908 0.976  3.676  -0.665 -0.218 -0.114 C7  A1A9K 13 
A1A9K C8  C13 C 0 1 Y N N N N N 14.802 0.017  5.864  -1.704 -2.037 -1.082 C8  A1A9K 14 
A1A9K N1  N2  N 0 1 N N N N N N 14.807 0.778  2.270  0.489  0.465  0.225  N1  A1A9K 15 
A1A9K N3  N3  N 0 1 Y N N N N N 15.062 1.132  6.527  -2.909 -1.592 -0.795 N3  A1A9K 16 
A1A9K N4  N4  N 0 1 Y N N N N N 15.542 3.476  6.206  -4.161 0.273  0.275  N4  A1A9K 17 
A1A9K O1  O1  O 0 1 N N N N N N 14.962 -2.637 2.888  2.270  -1.767 1.655  O1  A1A9K 18 
A1A9K H8  H1  H 0 1 N N N N N N 14.356 -1.734 -1.409 4.358  1.468  -0.276 H8  A1A9K 19 
A1A9K H7  H2  H 0 1 N N N N N N 15.783 -0.769 -0.899 4.592  0.206  -1.518 H7  A1A9K 20 
A1A9K H12 H3  H 0 1 N N N N N N 15.485 2.417  1.087  0.116  2.551  0.285  H12 A1A9K 21 
A1A9K H11 H4  H 0 1 N N N N N N 13.761 2.504  1.582  -0.056 1.800  -1.329 H11 A1A9K 22 
A1A9K H15 H5  H 0 1 N N N N N N 15.896 5.389  5.190  -4.415 2.165  1.326  H15 A1A9K 23 
A1A9K H1  H6  H 0 1 N N N N N N 16.317 -1.317 2.002  2.490  0.299  1.747  H1  A1A9K 24 
A1A9K H14 H7  H 0 1 N N N N N N 15.523 4.041  2.958  -1.810 2.290  1.308  H14 A1A9K 25 
A1A9K H3  H8  H 0 1 N N N N N N 13.375 -0.814 2.285  1.429  -1.211 -0.703 H3  A1A9K 26 
A1A9K H5  H9  H 0 1 N N N N N N 14.517 -3.192 0.430  4.220  -1.536 0.002  H5  A1A9K 27 
A1A9K H6  H10 H 0 1 N N N N N N 16.254 -2.803 0.191  4.754  -0.308 1.191  H6  A1A9K 28 
A1A9K H2  H11 H 0 1 N N N N N N 12.916 -0.635 0.058  2.377  0.471  -2.162 H2  A1A9K 29 
A1A9K H10 H12 H 0 1 N N N N N N 14.934 1.258  -0.846 2.128  2.791  -1.503 H10 A1A9K 30 
A1A9K H9  H13 H 0 1 N N N N N N 13.205 1.556  -0.462 2.522  2.428  0.211  H9  A1A9K 31 
A1A9K H13 H14 H 0 1 N N N N N N 14.640 -0.875 6.451  -1.611 -2.978 -1.604 H13 A1A9K 32 
A1A9K H16 H15 H 0 1 N N N N N N 15.640 3.727  7.169  -5.084 0.001  0.155  H16 A1A9K 33 
A1A9K H4  H16 H 0 1 N N N N N N 15.002 -2.186 3.723  2.829  -1.983 2.414  H4  A1A9K 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 
A1A9K C3  C4  SING N N 1  
A1A9K C3  C2  SING N N 2  
A1A9K C5  C4  SING N N 3  
A1A9K C5  C6  SING N N 4  
A1A9K C4  C13 SING N N 5  
A1A9K C2  C1  SING N N 6  
A1A9K C6  N1  SING N N 7  
A1A9K C13 C1  SING N N 8  
A1A9K C13 N1  SING N N 9  
A1A9K C1  O1  SING N N 10 
A1A9K N1  C7  SING N N 11 
A1A9K C7  C10 DOUB Y N 12 
A1A9K C7  N2  SING Y N 13 
A1A9K C11 C10 SING Y N 14 
A1A9K C11 C12 DOUB Y N 15 
A1A9K C10 C9  SING Y N 16 
A1A9K N2  C8  DOUB Y N 17 
A1A9K C12 N4  SING Y N 18 
A1A9K C9  N4  SING Y N 19 
A1A9K C9  N3  DOUB Y N 20 
A1A9K C8  N3  SING Y N 21 
A1A9K C3  H8  SING N N 22 
A1A9K C3  H7  SING N N 23 
A1A9K C6  H12 SING N N 24 
A1A9K C6  H11 SING N N 25 
A1A9K C12 H15 SING N N 26 
A1A9K C1  H1  SING N N 27 
A1A9K C11 H14 SING N N 28 
A1A9K C13 H3  SING N N 29 
A1A9K C2  H5  SING N N 30 
A1A9K C2  H6  SING N N 31 
A1A9K C4  H2  SING N N 32 
A1A9K C5  H10 SING N N 33 
A1A9K C5  H9  SING N N 34 
A1A9K C8  H13 SING N N 35 
A1A9K N4  H16 SING N N 36 
A1A9K O1  H4  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 
A1A9K SMILES           ACDLabs              14.52   "OC1CCC2CCN(c3ncnc4[NH]ccc34)C12"                                                                                                        
A1A9K InChI            InChI                1.06    "InChI=1S/C13H16N4O/c18-10-2-1-8-4-6-17(11(8)10)13-9-3-5-14-12(9)15-7-16-13/h3,5,7-8,10-11,18H,1-2,4,6H2,(H,14,15,16)/t8-,10+,11+/m1/s1" 
A1A9K InChIKey         InChI                1.06    HFJBSPXTGIAUDA-MIMYLULJSA-N                                                                                                              
A1A9K SMILES_CANONICAL CACTVS               3.385   "O[C@H]1CC[C@@H]2CCN([C@H]12)c3ncnc4[nH]ccc34"                                                                                           
A1A9K SMILES           CACTVS               3.385   "O[CH]1CC[CH]2CCN([CH]12)c3ncnc4[nH]ccc34"                                                                                               
A1A9K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC[C@@H]4[C@H]3[C@H](CC4)O"                                                                                         
A1A9K SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CCC4C3C(CC4)O"                                                                                                      
# 
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 
A1A9K "SYSTEMATIC NAME" ACDLabs              14.52   "(3aR,6S,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol"                                               
A1A9K "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{a}~{R},6~{S},6~{a}~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]pyrrol-6-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A9K "Create component" 2024-09-23 RCSB 
A1A9K "Initial release"  2025-06-11 RCSB 
# 
