data_A1I61
# 
_chem_comp.id                                    A1I61 
_chem_comp.name                                  "2-azanyl-6-cyclohexyl-4-ethoxy-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 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                        276.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I61 
_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        9QEA 
_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 
A1I61 C1  C1  C 0 1 N N N N N N 15.563 -1.312 26.159 3.480  3.855  -0.001 C1  A1I61 1  
A1I61 C2  C2  C 0 1 N N N N N N 15.914 -2.499 25.341 3.592  2.330  0.001  C2  A1I61 2  
A1I61 O1  O1  O 0 1 N N N N N N 14.721 -3.022 24.694 2.284  1.755  -0.004 O1  A1I61 3  
A1I61 C3  C3  C 0 1 Y N N N N N 14.898 -4.220 24.122 2.206  0.405  -0.003 C3  A1I61 4  
A1I61 N1  N1  N 0 1 Y N N N N N 15.961 -4.946 24.495 3.306  -0.338 0.002  N1  A1I61 5  
A1I61 C4  C4  C 0 1 Y N N N N N 16.154 -6.143 23.911 3.237  -1.661 0.003  C4  A1I61 6  
A1I61 N2  N2  N 0 1 Y N N N N N 15.390 -6.673 22.936 2.074  -2.306 -0.001 N2  A1I61 7  
A1I61 C5  C5  C 0 1 Y N N N N N 14.365 -5.909 22.529 0.939  -1.642 -0.005 C5  A1I61 8  
A1I61 C6  C6  C 0 1 Y N N N N N 14.085 -4.678 23.074 0.957  -0.243 -0.002 C6  A1I61 9  
A1I61 C7  C7  C 0 1 N N N N N N 12.861 -4.142 22.425 -0.428 0.240  -0.001 C7  A1I61 10 
A1I61 O2  O2  O 0 1 N N N N N N 12.228 -3.109 22.669 -0.755 1.411  -0.002 O2  A1I61 11 
A1I61 N3  N3  N 0 1 N N N N N N 12.445 -5.135 21.565 -1.285 -0.797 0.001  N3  A1I61 12 
A1I61 C8  C8  C 0 1 N N N N N N 13.398 -6.236 21.436 -0.513 -2.046 -0.010 C8  A1I61 13 
A1I61 C9  C9  C 0 1 N N N N N N 11.137 -5.237 20.921 -2.746 -0.697 0.002  C9  A1I61 14 
A1I61 C10 C10 C 0 1 N N N N N N 9.964  -4.694 21.703 -3.205 0.059  1.251  C10 A1I61 15 
A1I61 C11 C11 C 0 1 N N N N N N 8.692  -5.310 21.124 -4.731 0.164  1.252  C11 A1I61 16 
A1I61 C12 C12 C 0 1 N N N N N N 8.564  -5.025 19.629 -5.192 0.917  0.002  C12 A1I61 17 
A1I61 C13 C13 C 0 1 N N N N N N 9.841  -5.235 18.823 -4.733 0.161  -1.247 C13 A1I61 18 
A1I61 C14 C14 C 0 1 N N N N N N 11.071 -4.658 19.526 -3.207 0.056  -1.248 C14 A1I61 19 
A1I61 N4  N4  N 0 1 N N N N N N 17.182 -6.883 24.351 4.406  -2.392 0.008  N4  A1I61 20 
A1I61 H3  H1  H 0 1 N N N N N N 16.469 -0.921 26.646 2.944  4.179  -0.893 H3  A1I61 21 
A1I61 H2  H2  H 0 1 N N N N N N 15.130 -0.535 25.511 2.937  4.181  0.887  H2  A1I61 22 
A1I61 H1  H3  H 0 1 N N N N N N 14.829 -1.600 26.927 4.478  4.294  0.003  H1  A1I61 23 
A1I61 H5  H4  H 0 1 N N N N N N 16.648 -2.210 24.575 4.135  2.004  -0.887 H5  A1I61 24 
A1I61 H4  H5  H 0 1 N N N N N N 16.347 -3.274 25.990 4.128  2.006  0.893  H4  A1I61 25 
A1I61 H6  H6  H 0 1 N N N N N N 12.915 -7.210 21.603 -0.737 -2.628 -0.904 H6  A1I61 26 
A1I61 H7  H7  H 0 1 N N N N N N 13.887 -6.233 20.451 -0.744 -2.626 0.883  H7  A1I61 27 
A1I61 H8  H8  H 0 1 N N N N N N 10.939 -6.313 20.803 -3.179 -1.697 0.004  H8  A1I61 28 
A1I61 H9  H9  H 0 1 N N N N N N 10.063 -4.967 22.764 -2.877 -0.477 2.141  H9  A1I61 29 
A1I61 H10 H10 H 0 1 N N N N N N 9.926  -3.599 21.608 -2.772 1.060  1.249  H10 A1I61 30 
A1I61 H11 H11 H 0 1 N N N N N N 8.719  -6.399 21.280 -5.164 -0.836 1.253  H11 A1I61 31 
A1I61 H12 H12 H 0 1 N N N N N N 7.820  -4.887 21.645 -5.058 0.703  2.141  H12 A1I61 32 
A1I61 H13 H13 H 0 1 N N N N N N 7.789  -5.689 19.220 -6.279 0.992  0.003  H13 A1I61 33 
A1I61 H14 H14 H 0 1 N N N N N N 8.251  -3.978 19.507 -4.759 1.917  0.000  H14 A1I61 34 
A1I61 H15 H15 H 0 1 N N N N N N 9.992  -6.314 18.674 -5.166 -0.839 -1.245 H15 A1I61 35 
A1I61 H16 H16 H 0 1 N N N N N N 9.728  -4.742 17.846 -5.061 0.697  -2.137 H16 A1I61 36 
A1I61 H17 H17 H 0 1 N N N N N N 11.979 -4.929 18.968 -2.774 1.056  -1.250 H17 A1I61 37 
A1I61 H18 H18 H 0 1 N N N N N N 10.988 -3.563 19.582 -2.880 -0.483 -2.138 H18 A1I61 38 
A1I61 H20 H19 H 0 1 N N N N N N 17.659 -6.392 25.080 5.263  -1.937 0.010  H20 A1I61 39 
A1I61 H19 H20 H 0 1 N N N N N N 16.839 -7.753 24.704 4.372  -3.362 0.009  H19 A1I61 40 
# 
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 
A1I61 C1  C2  SING N N 1  
A1I61 C2  O1  SING N N 2  
A1I61 O1  C3  SING N N 3  
A1I61 C3  N1  DOUB Y N 4  
A1I61 N1  C4  SING Y N 5  
A1I61 C4  N2  DOUB Y N 6  
A1I61 N2  C5  SING Y N 7  
A1I61 C5  C6  DOUB Y N 8  
A1I61 C6  C7  SING N N 9  
A1I61 C7  O2  DOUB N N 10 
A1I61 C7  N3  SING N N 11 
A1I61 N3  C8  SING N N 12 
A1I61 N3  C9  SING N N 13 
A1I61 C9  C10 SING N N 14 
A1I61 C10 C11 SING N N 15 
A1I61 C11 C12 SING N N 16 
A1I61 C12 C13 SING N N 17 
A1I61 C13 C14 SING N N 18 
A1I61 C4  N4  SING N N 19 
A1I61 C3  C6  SING Y N 20 
A1I61 C9  C14 SING N N 21 
A1I61 C5  C8  SING N N 22 
A1I61 C1  H3  SING N N 23 
A1I61 C1  H2  SING N N 24 
A1I61 C1  H1  SING N N 25 
A1I61 C2  H5  SING N N 26 
A1I61 C2  H4  SING N N 27 
A1I61 C8  H6  SING N N 28 
A1I61 C8  H7  SING N N 29 
A1I61 C9  H8  SING N N 30 
A1I61 C10 H9  SING N N 31 
A1I61 C10 H10 SING N N 32 
A1I61 C11 H11 SING N N 33 
A1I61 C11 H12 SING N N 34 
A1I61 C12 H13 SING N N 35 
A1I61 C12 H14 SING N N 36 
A1I61 C13 H15 SING N N 37 
A1I61 C13 H16 SING N N 38 
A1I61 C14 H17 SING N N 39 
A1I61 C14 H18 SING N N 40 
A1I61 N4  H20 SING N N 41 
A1I61 N4  H19 SING N N 42 
# 
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 
A1I61 InChI            InChI                1.06  "InChI=1S/C14H20N4O2/c1-2-20-12-11-10(16-14(15)17-12)8-18(13(11)19)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H2,15,16,17)" 
A1I61 InChIKey         InChI                1.06  OHMOSKPEUXXALI-UHFFFAOYSA-N                                                                                   
A1I61 SMILES_CANONICAL CACTVS               3.385 "CCOc1nc(N)nc2CN(C3CCCCC3)C(=O)c12"                                                                           
A1I61 SMILES           CACTVS               3.385 "CCOc1nc(N)nc2CN(C3CCCCC3)C(=O)c12"                                                                           
A1I61 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1c2c(nc(n1)N)CN(C2=O)C3CCCCC3"                                                                           
A1I61 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1c2c(nc(n1)N)CN(C2=O)C3CCCCC3"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1I61 
_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-cyclohexyl-4-ethoxy-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 
A1I61 "Create component" 2025-03-19 PDBE 
A1I61 "Initial release"  2025-08-13 RCSB 
# 
