data_A1H3H
# 
_chem_comp.id                                    A1H3H 
_chem_comp.name                                  "1,3-diethyl-8-[(~{E})-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        370.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3H 
_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        8RVW 
_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 
A1H3H N1  N1  N 0 1 N N N N N N -22.932 5.747  17.709 3.330  -1.371 0.279  N1  A1H3H 1  
A1H3H N3  N2  N 0 1 Y N N N N N -22.085 7.951  17.052 0.925  -0.707 0.176  N3  A1H3H 2  
A1H3H C4  C1  C 0 1 N N N N N N -25.331 5.754  17.115 3.082  -3.404 -1.058 C4  A1H3H 3  
A1H3H C5  C2  C 0 1 Y N N N N N -21.992 6.767  17.726 2.242  -0.515 0.204  C5  A1H3H 4  
A1H3H C6  C3  C 0 1 Y N N N N N -20.874 6.685  18.480 2.471  0.857  0.138  C6  A1H3H 5  
A1H3H C8  C4  C 0 1 Y N N N N N -20.982 8.609  17.419 0.303  0.458  0.098  C8  A1H3H 6  
A1H3H C13 C5  C 0 1 Y N N N N N -21.754 14.168 14.789 -5.643 -1.176 0.017  C13 A1H3H 7  
A1H3H C15 C6  C 0 1 N N N N N N -19.153 16.686 15.277 -7.999 1.629  -0.195 C15 A1H3H 8  
A1H3H C9  C7  C 0 1 N N N N N N -20.617 9.945  16.978 -1.149 0.642  0.047  C9  A1H3H 9  
A1H3H C17 C8  C 0 1 Y N N N N N -19.924 12.685 16.244 -3.966 1.042  -0.052 C17 A1H3H 10 
A1H3H C1  C9  C 0 1 N N N N N N -21.318 3.363  20.044 6.196  0.938  0.240  C1  A1H3H 11 
A1H3H C2  C10 C 0 1 N N N N N N -22.649 4.558  18.367 4.581  -0.873 0.289  C2  A1H3H 12 
A1H3H C3  C11 C 0 1 N N N N N N -23.914 5.708  16.609 3.119  -2.819 0.355  C3  A1H3H 13 
A1H3H C14 C12 C 0 1 Y N N N N N -20.544 14.751 15.210 -6.175 0.110  -0.065 C14 A1H3H 14 
A1H3H C16 C13 C 0 1 Y N N N N N -19.631 13.999 15.934 -5.333 1.213  -0.099 C16 A1H3H 15 
A1H3H C19 C14 C 0 1 N N N N N N -20.584 5.573  19.308 3.798  1.332  0.150  C19 A1H3H 16 
A1H3H O1  O1  O 0 1 N N N N N N -20.367 16.059 14.865 -7.522 0.285  -0.112 O1  A1H3H 17 
A1H3H N   N3  N 0 1 N N N N N N -21.536 4.553  19.201 4.815  0.449  0.226  N   A1H3H 18 
A1H3H C   C15 C 0 1 N N N N N N -20.893 2.166  19.253 6.718  1.034  -1.195 C   A1H3H 19 
A1H3H O   O2  O 0 1 N N N N N N -23.338 3.565  18.217 5.523  -1.639 0.355  O   A1H3H 20 
A1H3H C10 C16 C 0 1 N N N N N N -21.416 10.717 16.252 -1.966 -0.430 0.080  C10 A1H3H 21 
A1H3H C11 C17 C 0 1 Y N N N N N -21.120 12.094 15.844 -3.425 -0.245 0.030  C11 A1H3H 22 
A1H3H C12 C18 C 0 1 Y N N N N N -22.030 12.848 15.097 -4.275 -1.356 0.065  C12 A1H3H 23 
A1H3H C7  C19 C 0 1 N N N N N N -18.945 8.286  18.899 0.959  2.898  -0.011 C7  A1H3H 24 
A1H3H N2  N4  N 0 1 Y N N N N N -20.212 7.880  18.283 1.229  1.461  0.072  N2  A1H3H 25 
A1H3H O2  O3  O 0 1 N N N N N N -22.594 14.998 14.099 -6.472 -2.253 0.056  O2  A1H3H 26 
A1H3H O3  O4  O 0 1 N N N N N N -19.629 5.457  20.064 4.024  2.528  0.094  O3  A1H3H 27 
A1H3H H1  H1  H 0 1 N N N N N N -26.026 5.723  16.263 2.924  -4.481 -1.001 H1  A1H3H 28 
A1H3H H2  H2  H 0 1 N N N N N N -25.515 4.889  17.770 2.267  -2.946 -1.619 H2  A1H3H 29 
A1H3H H3  H3  H 0 1 N N N N N N -25.488 6.683  17.682 4.028  -3.200 -1.560 H3  A1H3H 30 
A1H3H H4  H4  H 0 1 N N N N N N -19.144 17.731 14.933 -7.612 2.097  -1.100 H4  A1H3H 31 
A1H3H H5  H5  H 0 1 N N N N N N -19.081 16.660 16.374 -9.089 1.627  -0.226 H5  A1H3H 32 
A1H3H H6  H6  H 0 1 N N N N N N -18.297 16.150 14.841 -7.661 2.190  0.677  H6  A1H3H 33 
A1H3H H7  H7  H 0 1 N N N N N N -19.646 10.329 17.255 -1.565 1.636  -0.016 H7  A1H3H 34 
A1H3H H8  H8  H 0 1 N N N N N N -19.210 12.104 16.809 -3.313 1.902  -0.080 H8  A1H3H 35 
A1H3H H9  H9  H 0 1 N N N N N N -20.536 3.593  20.782 6.227  1.924  0.705  H9  A1H3H 36 
A1H3H H10 H10 H 0 1 N N N N N N -22.256 3.125  20.566 6.820  0.249  0.809  H10 A1H3H 37 
A1H3H H11 H11 H 0 1 N N N N N N -23.771 4.779  16.038 3.934  -3.276 0.917  H11 A1H3H 38 
A1H3H H12 H12 H 0 1 N N N N N N -23.744 6.573  15.951 2.173  -3.022 0.858  H12 A1H3H 39 
A1H3H H13 H13 H 0 1 N N N N N N -18.697 14.438 16.253 -5.750 2.207  -0.163 H13 A1H3H 40 
A1H3H H14 H14 H 0 1 N N N N N N -20.746 1.312  19.930 6.686  0.048  -1.659 H14 A1H3H 41 
A1H3H H15 H15 H 0 1 N N N N N N -21.671 1.919  18.515 6.094  1.723  -1.763 H15 A1H3H 42 
A1H3H H16 H16 H 0 1 N N N N N N -19.950 2.387  18.731 7.745  1.398  -1.185 H16 A1H3H 43 
A1H3H H17 H17 H 0 1 N N N N N N -22.360 10.297 15.936 -1.550 -1.425 0.144  H17 A1H3H 44 
A1H3H H18 H18 H 0 1 N N N N N N -22.952 12.398 14.759 -3.862 -2.352 0.128  H18 A1H3H 45 
A1H3H H19 H19 H 0 1 N N N N N N -18.575 7.476  19.545 0.863  3.308  0.995  H19 A1H3H 46 
A1H3H H20 H20 H 0 1 N N N N N N -18.205 8.495  18.112 1.781  3.393  -0.528 H20 A1H3H 47 
A1H3H H21 H21 H 0 1 N N N N N N -19.104 9.192  19.502 0.032  3.063  -0.560 H21 A1H3H 48 
A1H3H H22 H22 H 0 1 N N N N N N -22.191 15.854 14.009 -6.736 -2.514 0.949  H22 A1H3H 49 
# 
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 
A1H3H O2  C13 SING N N 1  
A1H3H C13 C12 DOUB Y N 2  
A1H3H C13 C14 SING Y N 3  
A1H3H O1  C14 SING N N 4  
A1H3H O1  C15 SING N N 5  
A1H3H C12 C11 SING Y N 6  
A1H3H C14 C16 DOUB Y N 7  
A1H3H C11 C17 DOUB Y N 8  
A1H3H C11 C10 SING N N 9  
A1H3H C16 C17 SING Y N 10 
A1H3H C10 C9  DOUB N E 11 
A1H3H C3  C4  SING N N 12 
A1H3H C3  N1  SING N N 13 
A1H3H C9  C8  SING N N 14 
A1H3H N3  C8  DOUB Y N 15 
A1H3H N3  C5  SING Y N 16 
A1H3H C8  N2  SING Y N 17 
A1H3H N1  C5  SING N N 18 
A1H3H N1  C2  SING N N 19 
A1H3H C5  C6  DOUB Y N 20 
A1H3H O   C2  DOUB N N 21 
A1H3H N2  C6  SING Y N 22 
A1H3H N2  C7  SING N N 23 
A1H3H C2  N   SING N N 24 
A1H3H C6  C19 SING N N 25 
A1H3H N   C19 SING N N 26 
A1H3H N   C1  SING N N 27 
A1H3H C   C1  SING N N 28 
A1H3H C19 O3  DOUB N N 29 
A1H3H C4  H1  SING N N 30 
A1H3H C4  H2  SING N N 31 
A1H3H C4  H3  SING N N 32 
A1H3H C15 H4  SING N N 33 
A1H3H C15 H5  SING N N 34 
A1H3H C15 H6  SING N N 35 
A1H3H C9  H7  SING N N 36 
A1H3H C17 H8  SING N N 37 
A1H3H C1  H9  SING N N 38 
A1H3H C1  H10 SING N N 39 
A1H3H C3  H11 SING N N 40 
A1H3H C3  H12 SING N N 41 
A1H3H C16 H13 SING N N 42 
A1H3H C   H14 SING N N 43 
A1H3H C   H15 SING N N 44 
A1H3H C   H16 SING N N 45 
A1H3H C10 H17 SING N N 46 
A1H3H C12 H18 SING N N 47 
A1H3H C7  H19 SING N N 48 
A1H3H C7  H20 SING N N 49 
A1H3H C7  H21 SING N N 50 
A1H3H O2  H22 SING N N 51 
# 
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 
A1H3H InChI            InChI                1.06  "InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-14(27-4)13(24)11-12/h7-11,24H,5-6H2,1-4H3/b10-8+" 
A1H3H InChIKey         InChI                1.06  NQIVNUMNTIZJFG-CSKARUKUSA-N                                                                                                          
A1H3H SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(OC)c(O)c3)n(C)c2C1=O"                                                                                 
A1H3H SMILES           CACTVS               3.385 "CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(O)c3)n(C)c2C1=O"                                                                                   
A1H3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)O)OC)C)C(=O)N(C1=O)CC"                                                                               
A1H3H SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)O)OC)C)C(=O)N(C1=O)CC"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H3H 
_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        "1,3-diethyl-8-[(~{E})-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]-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 
A1H3H "Create component" 2024-02-05 PDBE 
A1H3H "Initial release"  2025-01-08 RCSB 
# 
