data_A1I5H
# 
_chem_comp.id                                    A1I5H 
_chem_comp.name                                  "2-azanyl-4-methoxy-6-(4-oxidanylcyclohexyl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-05 
_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                        278.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I5H 
_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        9QBR 
_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 
A1I5H C1  C1  C 0 1 N N N N N N 16.022 -2.681 25.221 4.714  -1.663 -0.501 C1  A1I5H 1  
A1I5H O1  O1  O 0 1 N N N N N N 15.000 -3.169 24.357 3.300  -1.664 -0.290 O1  A1I5H 2  
A1I5H C2  C2  C 0 1 Y N N N N N 15.095 -4.431 23.897 2.707  -0.463 -0.103 C2  A1I5H 3  
A1I5H N1  N1  N 0 1 Y N N N N N 16.052 -5.240 24.303 3.420  0.656  -0.118 N1  A1I5H 4  
A1I5H C3  C3  C 0 1 Y N N N N N 16.061 -6.489 23.779 2.844  1.836  0.063  C3  A1I5H 5  
A1I5H N2  N2  N 0 1 Y N N N N N 15.165 -6.955 22.871 1.537  1.957  0.268  N2  A1I5H 6  
A1I5H C4  C4  C 0 1 Y N N N N N 14.205 -6.107 22.465 0.760  0.897  0.297  C4  A1I5H 7  
A1I5H C5  C5  C 0 1 Y N N N N N 14.155 -4.844 22.954 1.318  -0.372 0.105  C5  A1I5H 8  
A1I5H C6  C6  C 0 1 N N N N N N 12.989 -4.163 22.355 0.243  -1.368 0.177  C6  A1I5H 9  
A1I5H O2  O2  O 0 1 N N N N N N 12.601 -3.010 22.524 0.399  -2.568 0.055  O2  A1I5H 10 
A1I5H N3  N3  N 0 1 N N N N N N 12.334 -5.108 21.603 -0.939 -0.765 0.398  N3  A1I5H 11 
A1I5H C7  C7  C 0 1 N N N N N N 13.092 -6.355 21.488 -0.718 0.683  0.499  C7  A1I5H 12 
A1I5H C8  C8  C 0 1 N N N N N N 11.009 -4.833 21.012 -2.231 -1.442 0.529  C8  A1I5H 13 
A1I5H C9  C9  C 0 1 N N N N N N 11.129 -4.318 19.584 -3.120 -0.663 1.500  C9  A1I5H 14 
A1I5H C10 C10 C 0 1 N N N N N N 9.757  -4.059 18.953 -3.338 0.754  0.967  C10 A1I5H 15 
A1I5H C11 C11 C 0 1 N N N N N N 8.849  -5.263 19.075 -4.018 0.685  -0.402 C11 A1I5H 16 
A1I5H O3  O3  O 0 1 N N N N N N 9.335  -6.359 18.301 -4.222 2.009  -0.900 O3  A1I5H 17 
A1I5H C12 C12 C 0 1 N N N N N N 8.726  -5.734 20.503 -3.129 -0.094 -1.374 C12 A1I5H 18 
A1I5H C13 C13 C 0 1 N N N N N N 10.100 -6.048 21.092 -2.911 -1.512 -0.840 C13 A1I5H 19 
A1I5H N4  N4  N 0 1 N N N N N N 17.024 -7.332 24.196 3.626  2.972  0.040  N4  A1I5H 20 
A1I5H H1  H1  H 0 1 N N N N N N 15.798 -1.642 25.505 4.948  -1.079 -1.390 H1  A1I5H 21 
A1I5H H2  H2  H 0 1 N N N N N N 16.067 -3.306 26.125 5.210  -1.223 0.364  H2  A1I5H 22 
A1I5H H3  H3  H 0 1 N N N N N N 16.990 -2.718 24.701 5.061  -2.687 -0.636 H3  A1I5H 23 
A1I5H H4  H4  H 0 1 N N N N N N 12.485 -7.225 21.780 -1.019 1.050  1.480  H4  A1I5H 24 
A1I5H H5  H5  H 0 1 N N N N N N 13.476 -6.501 20.468 -1.281 1.194  -0.282 H5  A1I5H 25 
A1I5H H6  H6  H 0 1 N N N N N N 10.538 -4.036 21.605 -2.076 -2.452 0.909  H6  A1I5H 26 
A1I5H H7  H7  H 0 1 N N N N N N 11.700 -3.378 19.592 -4.082 -1.167 1.597  H7  A1I5H 27 
A1I5H H8  H8  H 0 1 N N N N N N 11.663 -5.066 18.980 -2.636 -0.613 2.475  H8  A1I5H 28 
A1I5H H9  H9  H 0 1 N N N N N N 9.286  -3.205 19.461 -3.971 1.310  1.659  H9  A1I5H 29 
A1I5H H10 H10 H 0 1 N N N N N N 9.894  -3.822 17.888 -2.376 1.258  0.870  H10 A1I5H 30 
A1I5H H11 H11 H 0 1 N N N N N N 7.849  -4.978 18.717 -4.979 0.181  -0.305 H11 A1I5H 31 
A1I5H H12 H12 H 0 1 N N N N N N 8.747  -7.099 18.396 -4.650 2.041  -1.767 H12 A1I5H 32 
A1I5H H13 H13 H 0 1 N N N N N N 8.248  -4.945 21.103 -3.614 -0.144 -2.349 H13 A1I5H 33 
A1I5H H14 H14 H 0 1 N N N N N N 8.106  -6.642 20.531 -2.168 0.410  -1.471 H14 A1I5H 34 
A1I5H H15 H15 H 0 1 N N N N N N 9.983  -6.342 22.145 -2.278 -2.067 -1.533 H15 A1I5H 35 
A1I5H H16 H16 H 0 1 N N N N N N 10.554 -6.876 20.528 -3.873 -2.016 -0.744 H16 A1I5H 36 
A1I5H H18 H17 H 0 1 N N N N N N 17.607 -6.869 24.863 4.582  2.900  -0.107 H18 A1I5H 37 
A1I5H H17 H18 H 0 1 N N N N N N 16.604 -8.134 24.621 3.220  3.843  0.172  H17 A1I5H 38 
# 
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 
A1I5H C1  O1  SING N N 1  
A1I5H O1  C2  SING N N 2  
A1I5H C2  N1  DOUB Y N 3  
A1I5H N1  C3  SING Y N 4  
A1I5H C3  N2  DOUB Y N 5  
A1I5H N2  C4  SING Y N 6  
A1I5H C4  C5  DOUB Y N 7  
A1I5H C5  C6  SING N N 8  
A1I5H C6  O2  DOUB N N 9  
A1I5H C6  N3  SING N N 10 
A1I5H N3  C7  SING N N 11 
A1I5H N3  C8  SING N N 12 
A1I5H C8  C9  SING N N 13 
A1I5H C9  C10 SING N N 14 
A1I5H C10 C11 SING N N 15 
A1I5H C11 O3  SING N N 16 
A1I5H C11 C12 SING N N 17 
A1I5H C12 C13 SING N N 18 
A1I5H C3  N4  SING N N 19 
A1I5H C2  C5  SING Y N 20 
A1I5H C8  C13 SING N N 21 
A1I5H C4  C7  SING N N 22 
A1I5H C1  H1  SING N N 23 
A1I5H C1  H2  SING N N 24 
A1I5H C1  H3  SING N N 25 
A1I5H C7  H4  SING N N 26 
A1I5H C7  H5  SING N N 27 
A1I5H C8  H6  SING N N 28 
A1I5H C9  H7  SING N N 29 
A1I5H C9  H8  SING N N 30 
A1I5H C10 H9  SING N N 31 
A1I5H C10 H10 SING N N 32 
A1I5H C11 H11 SING N N 33 
A1I5H O3  H12 SING N N 34 
A1I5H C12 H13 SING N N 35 
A1I5H C12 H14 SING N N 36 
A1I5H C13 H15 SING N N 37 
A1I5H C13 H16 SING N N 38 
A1I5H N4  H18 SING N N 39 
A1I5H N4  H17 SING N N 40 
# 
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 
A1I5H InChI            InChI                1.06  "InChI=1S/C13H18N4O3/c1-20-11-10-9(15-13(14)16-11)6-17(12(10)19)7-2-4-8(18)5-3-7/h7-8,18H,2-6H2,1H3,(H2,14,15,16)/t7-,8+" 
A1I5H InChIKey         InChI                1.06  ARZZIEXRMVZGIF-OCAPTIKFSA-N                                                                                               
A1I5H SMILES_CANONICAL CACTVS               3.385 "COc1nc(N)nc2CN([C@H]3CC[C@@H](O)CC3)C(=O)c12"                                                                            
A1I5H SMILES           CACTVS               3.385 "COc1nc(N)nc2CN([CH]3CC[CH](O)CC3)C(=O)c12"                                                                               
A1I5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c2c(nc(n1)N)CN(C2=O)C3CCC(CC3)O"                                                                                     
A1I5H SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c2c(nc(n1)N)CN(C2=O)C3CCC(CC3)O"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1I5H 
_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-(4-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 
A1I5H "Create component" 2025-03-05 PDBE 
A1I5H "Initial release"  2025-08-13 RCSB 
# 
