data_A1I60
# 
_chem_comp.id                                    A1I60 
_chem_comp.name                                  "2-azanyl-6-[(1~{S})-2,2-bis(fluoranyl)cyclohexyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 F2 N4 O2" 
_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                        298.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I60 
_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        9QDJ 
_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 
A1I60 O2  O1  O 0 1 N N N N N N 12.538 -2.889 22.765 0.426  -1.518 0.222  O2  A1I60 1  
A1I60 C7  C1  C 0 1 N N N N N N 13.119 -6.162 21.518 -0.207 1.889  0.238  C7  A1I60 2  
A1I60 C1  C2  C 0 1 N N N N N N 15.991 -2.559 25.315 -3.782 -2.921 -0.050 C1  A1I60 3  
A1I60 O1  O2  O 0 1 N N N N N N 14.879 -3.105 24.616 -2.549 -2.203 0.034  O1  A1I60 4  
A1I60 C2  C3  C 0 1 Y N N N N N 15.003 -4.335 24.094 -2.625 -0.852 0.051  C2  A1I60 5  
A1I60 N1  N1  N 0 1 Y N N N N N 15.958 -5.146 24.488 -3.801 -0.239 -0.009 N1  A1I60 6  
A1I60 C3  C4  C 0 1 Y N N N N N 16.012 -6.357 23.897 -3.882 1.084  0.007  C3  A1I60 7  
A1I60 N2  N2  N 0 1 Y N N N N N 15.161 -6.793 22.932 -2.802 1.855  0.083  N2  A1I60 8  
A1I60 C4  C5  C 0 1 Y N N N N N 14.194 -5.945 22.544 -1.601 1.324  0.146  C4  A1I60 9  
A1I60 C5  C6  C 0 1 Y N N N N N 14.109 -4.712 23.098 -1.460 -0.068 0.132  C5  A1I60 10 
A1I60 C6  C7  C 0 1 N N N N N N 12.961 -4.013 22.505 -0.032 -0.391 0.213  C6  A1I60 11 
A1I60 N3  N3  N 0 1 N N N N N N 12.384 -4.903 21.616 0.701  0.737  0.275  N3  A1I60 12 
A1I60 C8  C8  C 0 1 N N S N N N 11.131 -4.595 20.911 2.162  0.801  0.363  C8  A1I60 13 
A1I60 C9  C9  C 0 1 N N N N N N 11.179 -5.024 19.474 2.629  0.083  1.631  C9  A1I60 14 
A1I60 C10 C10 C 0 1 N N N N N N 9.882  -4.616 18.777 4.155  0.151  1.723  C10 A1I60 15 
A1I60 C11 C11 C 0 1 N N N N N N 8.670  -5.231 19.457 4.770  -0.527 0.497  C11 A1I60 16 
A1I60 C12 C12 C 0 1 N N N N N N 8.631  -4.853 20.925 4.303  0.191  -0.771 C12 A1I60 17 
A1I60 C13 C13 C 0 1 N N N N N N 9.940  -5.208 21.609 2.777  0.124  -0.863 C13 A1I60 18 
A1I60 F1  F1  F 0 1 N N N N N N 9.909  -4.753 22.881 2.351  0.780  -2.022 F1  A1I60 19 
A1I60 F2  F2  F 0 1 N N N N N N 10.068 -6.556 21.621 2.372  -1.215 -0.909 F2  A1I60 20 
A1I60 N4  N4  N 0 1 N N N N N N 16.978 -7.196 24.302 -5.125 1.678  -0.058 N4  A1I60 21 
A1I60 H4  H1  H 0 1 N N N N N N 12.483 -7.022 21.774 0.006  2.507  -0.635 H4  A1I60 22 
A1I60 H5  H2  H 0 1 N N N N N N 13.542 -6.306 20.513 -0.101 2.479  1.148  H5  A1I60 23 
A1I60 H2  H3  H 0 1 N N N N N N 15.737 -1.553 25.681 -3.579 -3.992 -0.054 H2  A1I60 24 
A1I60 H1  H4  H 0 1 N N N N N N 16.242 -3.207 26.168 -4.406 -2.673 0.809  H1  A1I60 25 
A1I60 H3  H5  H 0 1 N N N N N N 16.855 -2.495 24.637 -4.301 -2.646 -0.968 H3  A1I60 26 
A1I60 H6  H6  H 0 1 N N N N N N 10.995 -3.504 20.926 2.478  1.844  0.399  H6  A1I60 27 
A1I60 H8  H7  H 0 1 N N N N N N 12.031 -4.540 18.975 2.190  0.566  2.504  H8  A1I60 28 
A1I60 H7  H8  H 0 1 N N N N N N 11.296 -6.117 19.421 2.313  -0.959 1.595  H7  A1I60 29 
A1I60 H9  H9  H 0 1 N N N N N N 9.790  -3.520 18.805 4.471  1.193  1.758  H9  A1I60 30 
A1I60 H10 H10 H 0 1 N N N N N N 9.916  -4.955 17.731 4.487  -0.361 2.626  H10 A1I60 31 
A1I60 H12 H11 H 0 1 N N N N N N 7.756  -4.866 18.966 5.857  -0.479 0.562  H12 A1I60 32 
A1I60 H11 H12 H 0 1 N N N N N N 8.722  -6.326 19.367 4.454  -1.569 0.461  H11 A1I60 33 
A1I60 H14 H13 H 0 1 N N N N N N 8.460  -3.770 21.014 4.619  1.234  -0.735 H14 A1I60 34 
A1I60 H13 H14 H 0 1 N N N N N N 7.809  -5.396 21.415 4.741  -0.292 -1.645 H13 A1I60 35 
A1I60 H16 H15 H 0 1 N N N N N N 17.525 -6.756 25.014 -5.923 1.129  -0.115 H16 A1I60 36 
A1I60 H15 H16 H 0 1 N N N N N N 16.564 -8.030 24.667 -5.202 2.645  -0.048 H15 A1I60 37 
# 
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 
A1I60 C1  O1  SING N N 1  
A1I60 O1  C2  SING N N 2  
A1I60 C2  N1  DOUB Y N 3  
A1I60 N1  C3  SING Y N 4  
A1I60 C3  N2  DOUB Y N 5  
A1I60 N2  C4  SING Y N 6  
A1I60 C4  C5  DOUB Y N 7  
A1I60 C5  C6  SING N N 8  
A1I60 C6  O2  DOUB N N 9  
A1I60 C6  N3  SING N N 10 
A1I60 N3  C7  SING N N 11 
A1I60 N3  C8  SING N N 12 
A1I60 C8  C9  SING N N 13 
A1I60 C9  C10 SING N N 14 
A1I60 C10 C11 SING N N 15 
A1I60 C11 C12 SING N N 16 
A1I60 C12 C13 SING N N 17 
A1I60 C13 F1  SING N N 18 
A1I60 C13 F2  SING N N 19 
A1I60 C3  N4  SING N N 20 
A1I60 C2  C5  SING Y N 21 
A1I60 C8  C13 SING N N 22 
A1I60 C4  C7  SING N N 23 
A1I60 C7  H4  SING N N 24 
A1I60 C7  H5  SING N N 25 
A1I60 C1  H2  SING N N 26 
A1I60 C1  H1  SING N N 27 
A1I60 C1  H3  SING N N 28 
A1I60 C8  H6  SING N N 29 
A1I60 C9  H8  SING N N 30 
A1I60 C9  H7  SING N N 31 
A1I60 C10 H9  SING N N 32 
A1I60 C10 H10 SING N N 33 
A1I60 C11 H12 SING N N 34 
A1I60 C11 H11 SING N N 35 
A1I60 C12 H14 SING N N 36 
A1I60 C12 H13 SING N N 37 
A1I60 N4  H16 SING N N 38 
A1I60 N4  H15 SING N N 39 
# 
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 
A1I60 InChI            InChI                1.06  "InChI=1S/C13H16F2N4O2/c1-21-10-9-7(17-12(16)18-10)6-19(11(9)20)8-4-2-3-5-13(8,14)15/h8H,2-6H2,1H3,(H2,16,17,18)/t8-/m0/s1" 
A1I60 InChIKey         InChI                1.06  CJIIGCVWNCULKO-QMMMGPOBSA-N                                                                                                 
A1I60 SMILES_CANONICAL CACTVS               3.385 "COc1nc(N)nc2CN([C@H]3CCCCC3(F)F)C(=O)c12"                                                                                  
A1I60 SMILES           CACTVS               3.385 "COc1nc(N)nc2CN([CH]3CCCCC3(F)F)C(=O)c12"                                                                                   
A1I60 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c2c(nc(n1)N)CN(C2=O)[C@H]3CCCCC3(F)F"                                                                                  
A1I60 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c2c(nc(n1)N)CN(C2=O)C3CCCCC3(F)F"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I60 
_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-6-[(1~{S})-2,2-bis(fluoranyl)cyclohexyl]-4-methoxy-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 
A1I60 "Create component" 2025-03-19 PDBE 
A1I60 "Initial release"  2025-08-13 RCSB 
# 
