data_A1I62
# 
_chem_comp.id                                    A1I62 
_chem_comp.name                                  "2-azanyl-4-ethoxy-6-[(1~{R},2~{S})-2-oxidanylcyclohexyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        292.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I62 
_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        9QEI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I62 C1  C1  C 0 1 N N N N N N 15.547 -1.352 25.820 3.514  3.877  -0.166 C1  A1I62 1  
A1I62 C2  C2  C 0 1 N N N N N N 16.099 -2.583 25.183 3.671  2.357  -0.096 C2  A1I62 2  
A1I62 O1  O1  O 0 1 N N N N N N 15.016 -3.171 24.460 2.380  1.744  -0.101 O1  A1I62 3  
A1I62 C3  C3  C 0 1 Y N N N N N 15.164 -4.410 23.964 2.342  0.393  -0.043 C3  A1I62 4  
A1I62 N1  N1  N 0 1 Y N N N N N 16.166 -5.197 24.296 3.462  -0.315 0.014  N1  A1I62 5  
A1I62 C4  C4  C 0 1 Y N N N N N 16.193 -6.426 23.732 3.431  -1.639 0.071  C4  A1I62 6  
A1I62 N2  N2  N 0 1 Y N N N N N 15.280 -6.896 22.844 2.288  -2.317 0.073  N2  A1I62 7  
A1I62 C5  C5  C 0 1 Y N N N N N 14.280 -6.067 22.509 1.134  -1.689 0.018  C5  A1I62 8  
A1I62 C6  C6  C 0 1 Y N N N N N 14.206 -4.830 23.048 1.112  -0.291 -0.038 C6  A1I62 9  
A1I62 C7  C7  C 0 1 N N N N N N 13.004 -4.159 22.527 -0.286 0.150  -0.084 C7  A1I62 10 
A1I62 O2  O2  O 0 1 N N N N N N 12.609 -3.016 22.744 -0.647 1.310  -0.142 O2  A1I62 11 
A1I62 N3  N3  N 0 1 N N N N N N 12.344 -5.097 21.782 -1.112 -0.911 -0.054 N3  A1I62 12 
A1I62 C8  C8  C 0 1 N N N N N N 13.140 -6.305 21.570 -0.305 -2.136 0.003  C8  A1I62 13 
A1I62 C9  C9  C 0 1 N N R N N N 10.993 -4.873 21.252 -2.576 -0.854 -0.085 C9  A1I62 14 
A1I62 C10 C10 C 0 1 N N N N N N 10.104 -6.085 21.430 -3.033 -0.169 -1.374 C10 A1I62 15 
A1I62 C11 C11 C 0 1 N N N N N N 8.713  -5.832 20.847 -4.561 -0.110 -1.407 C11 A1I62 16 
A1I62 C12 C12 C 0 1 N N N N N N 8.768  -5.364 19.406 -5.067 0.685  -0.200 C12 A1I62 17 
A1I62 C13 C13 C 0 1 N N N N N N 9.684  -4.158 19.265 -4.610 -0.001 1.089  C13 A1I62 18 
A1I62 C14 C14 C 0 1 N N S N N N 11.067 -4.494 19.786 -3.081 -0.060 1.121  C14 A1I62 19 
A1I62 O3  O3  O 0 1 N N N N N N 11.616 -5.588 19.044 -2.552 1.267  1.073  O3  A1I62 20 
A1I62 N4  N4  N 0 1 N N N N N N 17.204 -7.242 24.075 4.621  -2.334 0.129  N4  A1I62 21 
A1I62 H3  H1  H 0 1 N N N N N N 16.338 -0.850 26.396 2.987  4.147  -1.081 H3  A1I62 22 
A1I62 H2  H2  H 0 1 N N N N N N 15.173 -0.672 25.040 2.944  4.224  0.697  H2  A1I62 23 
A1I62 H1  H3  H 0 1 N N N N N N 14.722 -1.626 26.493 4.499  4.345  -0.162 H1  A1I62 24 
A1I62 H5  H4  H 0 1 N N N N N N 16.920 -2.324 24.498 4.241  2.011  -0.959 H5  A1I62 25 
A1I62 H4  H5  H 0 1 N N N N N N 16.468 -3.278 25.951 4.198  2.088  0.819  H4  A1I62 26 
A1I62 H6  H6  H 0 1 N N N N N N 12.578 -7.211 21.839 -0.494 -2.762 -0.869 H6  A1I62 27 
A1I62 H7  H7  H 0 1 N N N N N N 13.485 -6.383 20.528 -0.537 -2.684 0.916  H7  A1I62 28 
A1I62 H8  H8  H 0 1 N N N N N N 10.537 -4.034 21.797 -2.980 -1.866 -0.048 H8  A1I62 29 
A1I62 H10 H9  H 0 1 N N N N N N 10.559 -6.944 20.916 -2.629 0.843  -1.411 H10 A1I62 30 
A1I62 H9  H10 H 0 1 N N N N N N 10.010 -6.308 22.503 -2.673 -0.735 -2.234 H9  A1I62 31 
A1I62 H12 H11 H 0 1 N N N N N N 8.135  -6.767 20.893 -4.887 0.378  -2.325 H12 A1I62 32 
A1I62 H11 H12 H 0 1 N N N N N N 8.212  -5.061 21.450 -4.965 -1.122 -1.370 H11 A1I62 33 
A1I62 H13 H13 H 0 1 N N N N N N 9.148  -6.181 18.776 -4.663 1.696  -0.237 H13 A1I62 34 
A1I62 H14 H14 H 0 1 N N N N N N 7.755  -5.088 19.077 -6.155 0.727  -0.223 H14 A1I62 35 
A1I62 H16 H15 H 0 1 N N N N N N 9.753  -3.875 18.204 -4.970 0.566  1.948  H16 A1I62 36 
A1I62 H15 H16 H 0 1 N N N N N N 9.271  -3.318 19.843 -5.013 -1.012 1.125  H15 A1I62 37 
A1I62 H17 H17 H 0 1 N N N N N N 11.711 -3.608 19.681 -2.756 -0.548 2.040  H17 A1I62 38 
A1I62 H18 H18 H 0 1 N N N N N N 12.482 -5.793 19.376 -2.831 1.829  1.809  H18 A1I62 39 
A1I62 H20 H19 H 0 1 N N N N N N 17.802 -6.777 24.728 5.464  -1.854 0.128  H20 A1I62 40 
A1I62 H19 H20 H 0 1 N N N N N N 16.835 -8.072 24.494 4.615  -3.303 0.171  H19 A1I62 41 
# 
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 
A1I62 C1  C2  SING N N 1  
A1I62 C2  O1  SING N N 2  
A1I62 O1  C3  SING N N 3  
A1I62 C3  N1  DOUB Y N 4  
A1I62 N1  C4  SING Y N 5  
A1I62 C4  N2  DOUB Y N 6  
A1I62 N2  C5  SING Y N 7  
A1I62 C5  C6  DOUB Y N 8  
A1I62 C6  C7  SING N N 9  
A1I62 C7  O2  DOUB N N 10 
A1I62 C7  N3  SING N N 11 
A1I62 N3  C8  SING N N 12 
A1I62 N3  C9  SING N N 13 
A1I62 C9  C10 SING N N 14 
A1I62 C10 C11 SING N N 15 
A1I62 C11 C12 SING N N 16 
A1I62 C12 C13 SING N N 17 
A1I62 C13 C14 SING N N 18 
A1I62 C14 O3  SING N N 19 
A1I62 C4  N4  SING N N 20 
A1I62 C3  C6  SING Y N 21 
A1I62 C9  C14 SING N N 22 
A1I62 C5  C8  SING N N 23 
A1I62 C1  H3  SING N N 24 
A1I62 C1  H2  SING N N 25 
A1I62 C1  H1  SING N N 26 
A1I62 C2  H5  SING N N 27 
A1I62 C2  H4  SING N N 28 
A1I62 C8  H6  SING N N 29 
A1I62 C8  H7  SING N N 30 
A1I62 C9  H8  SING N N 31 
A1I62 C10 H10 SING N N 32 
A1I62 C10 H9  SING N N 33 
A1I62 C11 H12 SING N N 34 
A1I62 C11 H11 SING N N 35 
A1I62 C12 H13 SING N N 36 
A1I62 C12 H14 SING N N 37 
A1I62 C13 H16 SING N N 38 
A1I62 C13 H15 SING N N 39 
A1I62 C14 H17 SING N N 40 
A1I62 O3  H18 SING N N 41 
A1I62 N4  H20 SING N N 42 
A1I62 N4  H19 SING N N 43 
# 
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 
A1I62 InChI            InChI                1.06  "InChI=1S/C14H20N4O3/c1-2-21-12-11-8(16-14(15)17-12)7-18(13(11)20)9-5-3-4-6-10(9)19/h9-10,19H,2-7H2,1H3,(H2,15,16,17)/t9-,10+/m1/s1" 
A1I62 InChIKey         InChI                1.06  BIALHCSDJYVDGR-ZJUUUORDSA-N                                                                                                          
A1I62 SMILES_CANONICAL CACTVS               3.385 "CCOc1nc(N)nc2CN([C@@H]3CCCC[C@@H]3O)C(=O)c12"                                                                                       
A1I62 SMILES           CACTVS               3.385 "CCOc1nc(N)nc2CN([CH]3CCCC[CH]3O)C(=O)c12"                                                                                           
A1I62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1c2c(nc(n1)N)CN(C2=O)[C@@H]3CCCC[C@@H]3O"                                                                                       
A1I62 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1c2c(nc(n1)N)CN(C2=O)C3CCCCC3O"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1I62 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-azanyl-4-ethoxy-6-[(1~{R},2~{S})-2-oxidanylcyclohexyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I62 "Create component" 2025-03-19 PDBE 
A1I62 "Initial release"  2025-08-13 RCSB 
# 
