data_A1H3K
# 
_chem_comp.id                                    A1H3K 
_chem_comp.name                                  "1,3-diethyl-8-[(~{E})-2-(3-methoxy-4-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                     A1H3K 
_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        8RWE 
_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 
A1H3K C4  C1  C 0 1 N N N N N N -24.894 5.976  16.434 -2.747 -3.422 1.064  C4  A1H3K 1  
A1H3K C3  C2  C 0 1 N N N N N N -23.582 5.447  15.901 -2.812 -2.845 -0.351 C3  A1H3K 2  
A1H3K O3  O1  O 0 1 N N N N N N -19.193 5.272  19.241 -4.143 2.412  -0.096 O3  A1H3K 3  
A1H3K C2  C3  C 0 1 N N N N N N -22.238 4.334  17.613 -4.425 -1.022 -0.303 C2  A1H3K 4  
A1H3K C1  C4  C 0 1 N N N N N N -20.933 3.227  19.359 -6.179 0.655  -0.274 C1  A1H3K 5  
A1H3K C5  C5  C 0 1 Y N N N N N -21.659 6.567  16.936 -2.123 -0.479 -0.196 C5  A1H3K 6  
A1H3K C6  C6  C 0 1 Y N N N N N -20.520 6.509  17.682 -2.462 0.869  -0.121 C6  A1H3K 7  
A1H3K C12 C7  C 0 1 Y N N N N N -21.962 12.379 14.005 4.440  -0.796 -0.044 C12 A1H3K 8  
A1H3K C11 C8  C 0 1 Y N N N N N -20.956 11.799 14.787 3.504  0.243  -0.004 C11 A1H3K 9  
A1H3K C10 C9  C 0 1 N N N N N N -21.126 10.423 15.270 2.065  -0.058 -0.060 C10 A1H3K 10 
A1H3K C9  C10 C 0 1 N N N N N N -20.349 9.753  16.114 1.164  0.945  -0.021 C9  A1H3K 11 
A1H3K C8  C11 C 0 1 Y N N N N N -20.682 8.421  16.597 -0.268 0.645  -0.077 C8  A1H3K 12 
A1H3K C7  C12 C 0 1 N N N N N N -18.610 8.151  18.038 -1.118 3.025  0.032  C7  A1H3K 13 
A1H3K O1  O2  O 0 1 N N N N N N -20.731 15.810 13.707 7.544  1.098  0.175  O1  A1H3K 14 
A1H3K N   N1  N 0 1 N N N N N N -21.146 4.380  18.467 -4.764 0.277  -0.242 N   A1H3K 15 
A1H3K C   C13 C 0 1 N N N N N N -20.071 2.160  18.750 -6.726 0.704  1.154  C   A1H3K 16 
A1H3K O   O3  O 0 1 N N N N N N -22.901 3.323  17.475 -5.302 -1.860 -0.385 O   A1H3K 17 
A1H3K C13 C14 C 0 1 Y N N N N N -21.894 13.715 13.650 5.789  -0.507 0.015  C13 A1H3K 18 
A1H3K C14 C15 C 0 1 Y N N N N N -20.800 14.496 14.045 6.216  0.817  0.116  C14 A1H3K 19 
A1H3K C15 C16 C 0 1 Y N N N N N -19.787 13.915 14.800 5.288  1.848  0.156  C15 A1H3K 20 
A1H3K C16 C17 C 0 1 Y N N N N N -19.866 12.584 15.166 3.939  1.569  0.091  C16 A1H3K 21 
A1H3K C17 C18 C 0 1 N N N N N N -24.122 13.751 12.801 6.195  -2.846 -0.127 C17 A1H3K 22 
A1H3K C18 C19 C 0 1 N N N N N N -20.185 5.398  18.539 -3.822 1.238  -0.151 C18 A1H3K 23 
A1H3K N1  N2  N 0 1 N N N N N N -22.534 5.500  16.932 -3.139 -1.419 -0.283 N1  A1H3K 24 
A1H3K N2  N3  N 0 1 Y N N N N N -19.882 7.715  17.457 -1.272 1.570  -0.045 N2  A1H3K 25 
A1H3K N3  N4  N 0 1 Y N N N N N -21.782 7.743  16.260 -0.795 -0.566 -0.148 N3  A1H3K 26 
A1H3K O2  O4  O 0 1 N N N N N N -22.858 14.390 12.957 6.702  -1.514 -0.024 O2  A1H3K 27 
A1H3K H1  H1  H 0 1 N N N N N N -25.658 5.925  15.645 -2.504 -4.484 1.013  H1  A1H3K 28 
A1H3K H2  H2  H 0 1 N N N N N N -25.213 5.367  17.293 -1.978 -2.900 1.634  H2  A1H3K 29 
A1H3K H3  H3  H 0 1 N N N N N N -24.765 7.021  16.753 -3.712 -3.294 1.554  H3  A1H3K 30 
A1H3K H4  H4  H 0 1 N N N N N N -23.719 4.404  15.580 -1.847 -2.974 -0.841 H4  A1H3K 31 
A1H3K H5  H5  H 0 1 N N N N N N -23.271 6.057  15.040 -3.581 -3.367 -0.921 H5  A1H3K 32 
A1H3K H6  H6  H 0 1 N N N N N N -20.450 3.583  20.281 -6.283 1.636  -0.737 H6  A1H3K 33 
A1H3K H7  H7  H 0 1 N N N N N N -21.912 2.789  19.603 -6.739 -0.080 -0.852 H7  A1H3K 34 
A1H3K H8  H8  H 0 1 N N N N N N -22.798 11.779 13.676 4.109  -1.821 -0.117 H8  A1H3K 35 
A1H3K H9  H9  H 0 1 N N N N N N -21.987 9.891  14.894 1.730  -1.082 -0.133 H9  A1H3K 36 
A1H3K H10 H10 H 0 1 N N N N N N -19.434 10.215 16.455 1.499  1.969  0.052  H10 A1H3K 37 
A1H3K H11 H11 H 0 1 N N N N N N -18.212 7.358  18.688 -1.063 3.439  -0.975 H11 A1H3K 38 
A1H3K H12 H12 H 0 1 N N N N N N -17.891 8.359  17.232 -1.973 3.454  0.555  H12 A1H3K 39 
A1H3K H13 H13 H 0 1 N N N N N N -18.771 9.064  18.630 -0.204 3.265  0.574  H13 A1H3K 40 
A1H3K H14 H14 H 0 1 N N N N N N -19.930 16.185 14.053 7.955  1.238  -0.689 H14 A1H3K 41 
A1H3K H15 H15 H 0 1 N N N N N N -19.952 1.332  19.464 -6.166 1.440  1.732  H15 A1H3K 42 
A1H3K H16 H16 H 0 1 N N N N N N -20.545 1.786  17.831 -7.779 0.986  1.131  H16 A1H3K 43 
A1H3K H17 H17 H 0 1 N N N N N N -19.084 2.580  18.508 -6.622 -0.277 1.617  H17 A1H3K 44 
A1H3K H18 H18 H 0 1 N N N N N N -18.935 14.506 15.102 5.623  2.871  0.233  H18 A1H3K 45 
A1H3K H19 H19 H 0 1 N N N N N N -19.073 12.146 15.754 3.219  2.373  0.123  H19 A1H3K 46 
A1H3K H20 H20 H 0 1 N N N N N N -24.795 14.404 12.227 7.026  -3.551 -0.148 H20 A1H3K 47 
A1H3K H21 H21 H 0 1 N N N N N N -23.988 12.800 12.264 5.559  -3.060 0.732  H21 A1H3K 48 
A1H3K H22 H22 H 0 1 N N N N N N -24.558 13.555 13.792 5.612  -2.943 -1.043 H22 A1H3K 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 
A1H3K C17 O2  SING N N 1  
A1H3K O2  C13 SING N N 2  
A1H3K C13 C12 DOUB Y N 3  
A1H3K C13 C14 SING Y N 4  
A1H3K O1  C14 SING N N 5  
A1H3K C12 C11 SING Y N 6  
A1H3K C14 C15 DOUB Y N 7  
A1H3K C11 C16 DOUB Y N 8  
A1H3K C11 C10 SING N N 9  
A1H3K C15 C16 SING Y N 10 
A1H3K C10 C9  DOUB N E 11 
A1H3K C3  C4  SING N N 12 
A1H3K C3  N1  SING N N 13 
A1H3K C9  C8  SING N N 14 
A1H3K N3  C8  DOUB Y N 15 
A1H3K N3  C5  SING Y N 16 
A1H3K C8  N2  SING Y N 17 
A1H3K N1  C5  SING N N 18 
A1H3K N1  C2  SING N N 19 
A1H3K C5  C6  DOUB Y N 20 
A1H3K N2  C6  SING Y N 21 
A1H3K N2  C7  SING N N 22 
A1H3K O   C2  DOUB N N 23 
A1H3K C2  N   SING N N 24 
A1H3K C6  C18 SING N N 25 
A1H3K N   C18 SING N N 26 
A1H3K N   C1  SING N N 27 
A1H3K C18 O3  DOUB N N 28 
A1H3K C   C1  SING N N 29 
A1H3K C4  H1  SING N N 30 
A1H3K C4  H2  SING N N 31 
A1H3K C4  H3  SING N N 32 
A1H3K C3  H4  SING N N 33 
A1H3K C3  H5  SING N N 34 
A1H3K C1  H6  SING N N 35 
A1H3K C1  H7  SING N N 36 
A1H3K C12 H8  SING N N 37 
A1H3K C10 H9  SING N N 38 
A1H3K C9  H10 SING N N 39 
A1H3K C7  H11 SING N N 40 
A1H3K C7  H12 SING N N 41 
A1H3K C7  H13 SING N N 42 
A1H3K O1  H14 SING N N 43 
A1H3K C   H15 SING N N 44 
A1H3K C   H16 SING N N 45 
A1H3K C   H17 SING N N 46 
A1H3K C15 H18 SING N N 47 
A1H3K C16 H19 SING N N 48 
A1H3K C17 H20 SING N N 49 
A1H3K C17 H21 SING N N 50 
A1H3K C17 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 
A1H3K 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)10-8-12-7-9-13(24)14(11-12)27-4/h7-11,24H,5-6H2,1-4H3/b10-8+" 
A1H3K InChIKey         InChI                1.06  OHGCYFOMTIEDMR-CSKARUKUSA-N                                                                                                          
A1H3K SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(O)c(OC)c3)n(C)c2C1=O"                                                                                 
A1H3K SMILES           CACTVS               3.385 "CCN1C(=O)N(CC)c2nc(C=Cc3ccc(O)c(OC)c3)n(C)c2C1=O"                                                                                   
A1H3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)OC)O)C)C(=O)N(C1=O)CC"                                                                               
A1H3K SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)OC)O)C)C(=O)N(C1=O)CC"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H3K 
_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-(3-methoxy-4-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 
A1H3K "Create component" 2024-02-05 PDBE 
A1H3K "Initial release"  2025-01-08 RCSB 
# 
