data_A1I50
# 
_chem_comp.id                                    A1I50 
_chem_comp.name                                  "2-azanyl-4-methoxy-6-[(1~{R},2~{S})-2-oxidanylcycloheptyl]-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                     2025-03-12 
_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                     A1I50 
_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        9QC3 
_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 
A1I50 C1  C1  C 0 1 N N N N N N 15.906 -2.468 25.272 4.810  -2.014 0.003  C1  A1I50 1  
A1I50 O1  O1  O 0 1 N N N N N N 14.821 -3.034 24.543 3.394  -1.830 -0.049 O1  A1I50 2  
A1I50 C2  C2  C 0 1 Y N N N N N 14.996 -4.262 24.036 2.941  -0.556 -0.063 C2  A1I50 3  
A1I50 N1  N1  N 0 1 Y N N N N N 15.946 -5.048 24.497 3.787  0.465  -0.029 N1  A1I50 4  
A1I50 C3  C3  C 0 1 Y N N N N N 16.044 -6.273 23.928 3.349  1.716  -0.042 C3  A1I50 5  
A1I50 N2  N2  N 0 1 N N N N N N 17.004 -7.101 24.378 4.266  2.746  -0.005 N2  A1I50 6  
A1I50 N3  N3  N 0 1 Y N N N N N 15.259 -6.725 22.920 2.053  2.009  -0.090 N3  A1I50 7  
A1I50 C4  C4  C 0 1 Y N N N N N 14.307 -5.899 22.474 1.151  1.053  -0.126 C4  A1I50 8  
A1I50 C5  C5  C 0 1 N N N N N N 13.292 -6.158 21.410 -0.355 1.033  -0.183 C5  A1I50 9  
A1I50 N4  N4  N 0 1 N N N N N N 12.474 -4.955 21.526 -0.745 -0.382 -0.201 N4  A1I50 10 
A1I50 C6  C6  C 0 1 N N R N N N 11.203 -4.777 20.801 -2.118 -0.888 -0.254 C6  A1I50 11 
A1I50 C7  C7  C 0 1 N N N N N N 10.063 -5.550 21.460 -2.811 -0.315 -1.505 C7  A1I50 12 
A1I50 C8  C8  C 0 1 N N N N N N 8.755  -5.668 20.679 -4.310 -0.425 -1.435 C8  A1I50 13 
A1I50 C9  C9  C 0 1 N N N N N N 8.445  -4.559 19.705 -4.873 0.895  -0.869 C9  A1I50 14 
A1I50 C10 C10 C 0 1 N N N N N N 9.111  -4.719 18.361 -4.765 0.968  0.580  C10 A1I50 15 
A1I50 C11 C11 C 0 1 N N N N N N 10.583 -4.390 18.350 -3.300 0.922  1.064  C11 A1I50 16 
A1I50 C12 C12 C 0 1 N N S N N N 11.466 -5.142 19.332 -2.839 -0.510 1.054  C12 A1I50 17 
A1I50 O2  O2  O 0 1 N N N N N N 11.341 -6.543 19.174 -1.944 -0.715 2.150  O2  A1I50 18 
A1I50 C13 C13 C 0 1 N N N N N N 13.017 -4.019 22.331 0.368  -1.137 -0.161 C13 A1I50 19 
A1I50 O3  O3  O 0 1 N N N N N N 12.561 -2.890 22.484 0.383  -2.353 -0.164 O3  A1I50 20 
A1I50 C14 C14 C 0 1 Y N N N N N 14.161 -4.669 22.998 1.561  -0.285 -0.120 C14 A1I50 21 
A1I50 H2  H1  H 0 1 N N N N N N 15.626 -1.465 25.628 5.203  -1.554 0.910  H2  A1I50 22 
A1I50 H1  H2  H 0 1 N N N N N N 16.143 -3.110 26.133 5.038  -3.080 0.009  H1  A1I50 23 
A1I50 H3  H3  H 0 1 N N N N N N 16.787 -2.392 24.618 5.270  -1.549 -0.869 H3  A1I50 24 
A1I50 H5  H4  H 0 1 N N N N N N 17.521 -6.649 25.105 5.215  2.549  0.030  H5  A1I50 25 
A1I50 H4  H5  H 0 1 N N N N N N 16.584 -7.934 24.737 3.962  3.667  -0.014 H4  A1I50 26 
A1I50 H7  H6  H 0 1 N N N N N N 13.757 -6.239 20.416 -0.770 1.525  0.697  H7  A1I50 27 
A1I50 H6  H7  H 0 1 N N N N N N 12.709 -7.067 21.617 -0.702 1.530  -1.089 H6  A1I50 28 
A1I50 H8  H8  H 0 1 N N N N N N 10.939 -3.710 20.831 -2.089 -1.975 -0.336 H8  A1I50 29 
A1I50 H10 H9  H 0 1 N N N N N N 10.425 -6.570 21.655 -2.540 0.736  -1.608 H10 A1I50 30 
A1I50 H9  H10 H 0 1 N N N N N N 9.835  -5.053 22.414 -2.458 -0.856 -2.383 H9  A1I50 31 
A1I50 H12 H11 H 0 1 N N N N N N 8.789  -6.610 20.112 -4.712 -0.596 -2.434 H12 A1I50 32 
A1I50 H11 H12 H 0 1 N N N N N N 7.933  -5.710 21.409 -4.586 -1.252 -0.780 H11 A1I50 33 
A1I50 H14 H13 H 0 1 N N N N N N 7.356  -4.529 19.550 -4.324 1.729  -1.307 H14 A1I50 34 
A1I50 H13 H14 H 0 1 N N N N N N 8.779  -3.608 20.146 -5.923 0.979  -1.149 H13 A1I50 35 
A1I50 H15 H15 H 0 1 N N N N N N 8.990  -5.764 18.040 -5.220 1.897  0.922  H15 A1I50 36 
A1I50 H16 H16 H 0 1 N N N N N N 8.605  -4.054 17.645 -5.307 0.130  1.018  H16 A1I50 37 
A1I50 H18 H17 H 0 1 N N N N N N 10.962 -4.597 17.338 -2.675 1.513  0.394  H18 A1I50 38 
A1I50 H17 H18 H 0 1 N N N N N N 10.685 -3.316 18.567 -3.237 1.321  2.076  H17 A1I50 39 
A1I50 H19 H19 H 0 1 N N N N N N 12.506 -4.859 19.113 -3.704 -1.161 1.181  H19 A1I50 40 
A1I50 H20 H20 H 0 1 N N N N N N 11.903 -6.984 19.800 -2.324 -0.498 3.013  H20 A1I50 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 
A1I50 C1  O1  SING N N 1  
A1I50 O1  C2  SING N N 2  
A1I50 C2  N1  DOUB Y N 3  
A1I50 N1  C3  SING Y N 4  
A1I50 C3  N2  SING N N 5  
A1I50 C3  N3  DOUB Y N 6  
A1I50 N3  C4  SING Y N 7  
A1I50 C4  C5  SING N N 8  
A1I50 C5  N4  SING N N 9  
A1I50 N4  C6  SING N N 10 
A1I50 C6  C7  SING N N 11 
A1I50 C7  C8  SING N N 12 
A1I50 C8  C9  SING N N 13 
A1I50 C9  C10 SING N N 14 
A1I50 C10 C11 SING N N 15 
A1I50 C11 C12 SING N N 16 
A1I50 C12 O2  SING N N 17 
A1I50 N4  C13 SING N N 18 
A1I50 C13 O3  DOUB N N 19 
A1I50 C13 C14 SING N N 20 
A1I50 C2  C14 SING Y N 21 
A1I50 C4  C14 DOUB Y N 22 
A1I50 C6  C12 SING N N 23 
A1I50 C1  H2  SING N N 24 
A1I50 C1  H1  SING N N 25 
A1I50 C1  H3  SING N N 26 
A1I50 N2  H5  SING N N 27 
A1I50 N2  H4  SING N N 28 
A1I50 C5  H7  SING N N 29 
A1I50 C5  H6  SING N N 30 
A1I50 C6  H8  SING N N 31 
A1I50 C7  H10 SING N N 32 
A1I50 C7  H9  SING N N 33 
A1I50 C8  H12 SING N N 34 
A1I50 C8  H11 SING N N 35 
A1I50 C9  H14 SING N N 36 
A1I50 C9  H13 SING N N 37 
A1I50 C10 H15 SING N N 38 
A1I50 C10 H16 SING N N 39 
A1I50 C11 H18 SING N N 40 
A1I50 C11 H17 SING N N 41 
A1I50 C12 H19 SING N N 42 
A1I50 O2  H20 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 
A1I50 InChI            InChI                1.06  "InChI=1S/C14H20N4O3/c1-21-12-11-8(16-14(15)17-12)7-18(13(11)20)9-5-3-2-4-6-10(9)19/h9-10,19H,2-7H2,1H3,(H2,15,16,17)/t9-,10?/m1/s1" 
A1I50 InChIKey         InChI                1.06  DXJAJOUDYQSXQN-YHMJZVADSA-N                                                                                                          
A1I50 SMILES_CANONICAL CACTVS               3.385 "COc1nc(N)nc2CN([C@@H]3CCCCC[C@@H]3O)C(=O)c12"                                                                                       
A1I50 SMILES           CACTVS               3.385 "COc1nc(N)nc2CN([CH]3CCCCC[CH]3O)C(=O)c12"                                                                                           
A1I50 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c2c(nc(n1)N)CN(C2=O)[C@@H]3CCCCC[C@@H]3O"                                                                                       
A1I50 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c2c(nc(n1)N)CN(C2=O)C3CCCCCC3O"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1I50 
_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-methoxy-6-[(1~{R},2~{S})-2-oxidanylcycloheptyl]-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 
A1I50 "Create component" 2025-03-12 PDBE 
A1I50 "Initial release"  2025-08-13 RCSB 
# 
