data_A1H3I
# 
_chem_comp.id                                    A1H3I 
_chem_comp.name                                  "8-[(~{E})-2-[3,4-bis(oxidanyl)phenyl]ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-PHENYLETHANOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-05 
_chem_comp.pdbx_modified_date                    2025-01-03 
_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                        356.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3I 
_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        8RWH 
_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 
A1H3I O1  O1  O 0 1 N N N N N N -20.281 15.969 14.659 7.822  -0.630 -0.135 O1  A1H3I 1  
A1H3I C1  C1  C 0 1 N N N N N N -21.446 3.351  20.038 -5.909 -0.806 0.263  C1  A1H3I 2  
A1H3I C2  C2  C 0 1 N N N N N N -22.676 4.532  18.277 -4.232 0.948  0.311  C2  A1H3I 3  
A1H3I C3  C3  C 0 1 N N N N N N -24.340 6.056  17.332 -2.703 2.841  0.379  C3  A1H3I 4  
A1H3I C4  C4  C 0 1 N N N N N N -24.739 5.671  15.940 -2.661 3.434  -1.031 C4  A1H3I 5  
A1H3I C5  C5  C 0 1 Y N N N N N -22.007 6.749  17.685 -1.907 0.510  0.203  C5  A1H3I 6  
A1H3I C6  C6  C 0 1 Y N N N N N -20.899 6.654  18.456 -2.185 -0.852 0.114  C6  A1H3I 7  
A1H3I C7  C7  C 0 1 N N N N N N -18.968 8.253  18.908 -0.746 -2.943 -0.058 C7  A1H3I 8  
A1H3I C8  C8  C 0 1 Y N N N N N -20.989 8.592  17.422 -0.004 -0.529 0.075  C8  A1H3I 9  
A1H3I N   N1  N 0 1 N N N N N N -21.607 4.530  19.165 -4.512 -0.364 0.237  N   A1H3I 10 
A1H3I C   C9  C 0 1 N N N N N N -20.754 2.206  19.372 -6.452 -0.867 -1.166 C   A1H3I 11 
A1H3I O   O2  O 0 1 N N N N N N -23.354 3.538  18.089 -5.146 1.745  0.398  O   A1H3I 12 
A1H3I C10 C10 C 0 1 N N N N N N -21.393 10.710 16.276 2.295  0.279  0.068  C10 A1H3I 13 
A1H3I C11 C11 C 0 1 Y N N N N N -21.053 12.050 15.794 3.746  0.043  0.010  C11 A1H3I 14 
A1H3I C12 C12 C 0 1 Y N N N N N -21.966 12.784 15.032 4.635  1.122  0.067  C12 A1H3I 15 
A1H3I C13 C13 C 0 1 Y N N N N N -21.678 14.082 14.658 5.996  0.894  0.018  C13 A1H3I 16 
A1H3I C14 C14 C 0 1 Y N N N N N -20.452 14.666 15.032 6.482  -0.408 -0.087 C14 A1H3I 17 
A1H3I C16 C15 C 0 1 Y N N N N N -19.530 13.931 15.760 5.601  -1.479 -0.145 C16 A1H3I 18 
A1H3I C17 C16 C 0 1 Y N N N N N -19.836 12.636 16.135 4.241  -1.261 -0.096 C17 A1H3I 19 
A1H3I C19 C17 C 0 1 N N N N N N -20.638 5.537  19.293 -3.528 -1.281 0.139  C19 A1H3I 20 
A1H3I C9  C18 C 0 1 N N N N N N -20.615 9.935  17.017 1.440  -0.763 0.018  C9  A1H3I 21 
A1H3I N1  N2  N 0 1 N N N N N N -22.935 5.722  17.612 -2.965 1.402  0.296  N1  A1H3I 22 
A1H3I N2  N3  N 0 1 Y N N N N N -20.227 7.848  18.280 -0.965 -1.498 0.034  N2  A1H3I 23 
A1H3I N3  N4  N 0 1 Y N N N N N -22.089 7.945  17.032 -0.585 0.657  0.158  N3  A1H3I 24 
A1H3I O2  O3  O 0 1 N N N N N N -22.521 14.886 13.945 6.863  1.941  0.074  O2  A1H3I 25 
A1H3I O3  O4  O 0 1 N N N N N N -19.680 5.396  20.044 -3.796 -2.468 0.072  O3  A1H3I 26 
A1H3I H1  H1  H 0 1 N N N N N N -19.431 16.274 14.953 8.230  -0.757 0.732  H1  A1H3I 27 
A1H3I H2  H2  H 0 1 N N N N N N -20.858 3.648  20.919 -5.969 -1.795 0.717  H2  A1H3I 28 
A1H3I H3  H3  H 0 1 N N N N N N -22.444 3.016  20.358 -6.502 -0.102 0.848  H3  A1H3I 29 
A1H3I H4  H4  H 0 1 N N N N N N -24.479 7.140  17.455 -1.745 3.008  0.873  H4  A1H3I 30 
A1H3I H5  H5  H 0 1 N N N N N N -24.982 5.521  18.047 -3.496 3.322  0.952  H5  A1H3I 31 
A1H3I H6  H6  H 0 1 N N N N N N -25.793 5.937  15.773 -3.618 3.267  -1.524 H6  A1H3I 32 
A1H3I H7  H7  H 0 1 N N N N N N -24.107 6.206  15.216 -2.466 4.505  -0.969 H7  A1H3I 33 
A1H3I H8  H8  H 0 1 N N N N N N -24.610 4.587  15.808 -1.868 2.953  -1.604 H8  A1H3I 34 
A1H3I H9  H9  H 0 1 N N N N N N -18.596 7.437  19.545 -0.674 -3.364 0.945  H9  A1H3I 35 
A1H3I H10 H10 H 0 1 N N N N N N -18.225 8.477  18.128 -1.581 -3.404 -0.586 H10 A1H3I 36 
A1H3I H11 H11 H 0 1 N N N N N N -19.137 9.150  19.522 0.179  -3.136 -0.601 H11 A1H3I 37 
A1H3I H12 H12 H 0 1 N N N N N N -20.670 1.367  20.078 -7.491 -1.195 -1.146 H12 A1H3I 38 
A1H3I H13 H13 H 0 1 N N N N N N -21.334 1.888  18.493 -6.392 0.123  -1.619 H13 A1H3I 39 
A1H3I H14 H14 H 0 1 N N N N N N -19.749 2.520  19.054 -5.859 -1.571 -1.750 H14 A1H3I 40 
A1H3I H15 H15 H 0 1 N N N N N N -22.362 10.319 16.004 1.914  1.286  0.150  H15 A1H3I 41 
A1H3I H16 H16 H 0 1 N N N N N N -22.901 12.334 14.734 4.257  2.131  0.149  H16 A1H3I 42 
A1H3I H17 H17 H 0 1 N N N N N N -18.580 14.366 16.032 5.982  -2.486 -0.227 H17 A1H3I 43 
A1H3I H18 H18 H 0 1 N N N N N N -19.116 12.067 16.704 3.558  -2.096 -0.136 H18 A1H3I 44 
A1H3I H19 H19 H 0 1 N N N N N N -19.657 10.320 17.335 1.821  -1.770 -0.064 H19 A1H3I 45 
A1H3I H20 H20 H 0 1 N N N N N N -23.316 14.409 13.740 7.093  2.307  -0.791 H20 A1H3I 46 
# 
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 
A1H3I O2  C13 SING N N 1  
A1H3I C13 C14 DOUB Y N 2  
A1H3I C13 C12 SING Y N 3  
A1H3I O1  C14 SING N N 4  
A1H3I C14 C16 SING Y N 5  
A1H3I C12 C11 DOUB Y N 6  
A1H3I C16 C17 DOUB Y N 7  
A1H3I C11 C17 SING Y N 8  
A1H3I C11 C10 SING N N 9  
A1H3I C4  C3  SING N N 10 
A1H3I C10 C9  DOUB N E 11 
A1H3I C9  C8  SING N N 12 
A1H3I N3  C8  DOUB Y N 13 
A1H3I N3  C5  SING Y N 14 
A1H3I C3  N1  SING N N 15 
A1H3I C8  N2  SING Y N 16 
A1H3I N1  C5  SING N N 17 
A1H3I N1  C2  SING N N 18 
A1H3I C5  C6  DOUB Y N 19 
A1H3I O   C2  DOUB N N 20 
A1H3I C2  N   SING N N 21 
A1H3I N2  C6  SING Y N 22 
A1H3I N2  C7  SING N N 23 
A1H3I C6  C19 SING N N 24 
A1H3I N   C19 SING N N 25 
A1H3I N   C1  SING N N 26 
A1H3I C19 O3  DOUB N N 27 
A1H3I C   C1  SING N N 28 
A1H3I O1  H1  SING N N 29 
A1H3I C1  H2  SING N N 30 
A1H3I C1  H3  SING N N 31 
A1H3I C3  H4  SING N N 32 
A1H3I C3  H5  SING N N 33 
A1H3I C4  H6  SING N N 34 
A1H3I C4  H7  SING N N 35 
A1H3I C4  H8  SING N N 36 
A1H3I C7  H9  SING N N 37 
A1H3I C7  H10 SING N N 38 
A1H3I C7  H11 SING N N 39 
A1H3I C   H12 SING N N 40 
A1H3I C   H13 SING N N 41 
A1H3I C   H14 SING N N 42 
A1H3I C10 H15 SING N N 43 
A1H3I C12 H16 SING N N 44 
A1H3I C16 H17 SING N N 45 
A1H3I C17 H18 SING N N 46 
A1H3I C9  H19 SING N N 47 
A1H3I O2  H20 SING N N 48 
# 
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 
A1H3I InChI            InChI                1.06  "InChI=1S/C18H20N4O4/c1-4-21-16-15(17(25)22(5-2)18(21)26)20(3)14(19-16)9-7-11-6-8-12(23)13(24)10-11/h6-10,23-24H,4-5H2,1-3H3/b9-7+" 
A1H3I InChIKey         InChI                1.06  GFRYELUTTBEJFS-VQHVLOKHSA-N                                                                                                         
A1H3I SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(O)c(O)c3)n(C)c2C1=O"                                                                                 
A1H3I SMILES           CACTVS               3.385 "CCN1C(=O)N(CC)c2nc(C=Cc3ccc(O)c(O)c3)n(C)c2C1=O"                                                                                   
A1H3I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)O)O)C)C(=O)N(C1=O)CC"                                                                               
A1H3I SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)O)O)C)C(=O)N(C1=O)CC"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H3I 
_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        "8-[(~{E})-2-[3,4-bis(oxidanyl)phenyl]ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H3I "Create component" 2024-02-05 PDBE 
A1H3I "Initial release"  2025-01-08 RCSB 
# 
