data_A1H3J
# 
_chem_comp.id                                    A1H3J 
_chem_comp.name                                  "8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7~{H}-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                     A1H3J 
_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        8RW7 
_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 
A1H3J C1  C1  C 0 1 N N N N N N -21.037 3.087  19.352 6.490  0.953  -0.166 C1  A1H3J 1  
A1H3J C2  C2  C 0 1 N N N N N N -20.364 5.303  18.552 4.106  1.431  -0.182 C2  A1H3J 2  
A1H3J O2  O1  O 0 1 N N N N N N -23.096 14.281 13.161 -6.280 -1.778 0.249  O2  A1H3J 3  
A1H3J C3  C3  C 0 1 Y N N N N N -20.708 6.432  17.759 2.763  1.004  -0.127 C3  A1H3J 4  
A1H3J O3  O2  O 0 1 N N N N N N -23.078 3.205  17.538 5.733  -1.589 0.098  O3  A1H3J 5  
A1H3J C4  C4  C 0 1 Y N N N N N -20.883 8.412  16.756 0.582  0.682  -0.075 C4  A1H3J 6  
A1H3J C5  C5  C 0 1 N N N N N N -20.623 9.779  16.376 -0.863 0.916  -0.086 C5  A1H3J 7  
A1H3J C7  C6  C 0 1 Y N N N N N -21.053 11.723 14.867 -3.168 0.113  0.016  C7  A1H3J 8  
A1H3J C6  C7  C 0 1 N N N N N N -21.110 10.314 15.263 -1.715 -0.122 0.027  C6  A1H3J 9  
A1H3J N   N1  N 0 1 N N N N N N -21.255 4.229  18.444 5.093  0.515  -0.103 N   A1H3J 10 
A1H3J C   C8  C 0 1 N N N N N N -19.972 2.138  18.876 6.995  1.250  1.247  C   A1H3J 11 
A1H3J O   O3  O 0 1 N N N N N N -19.386 5.210  19.283 4.371  2.614  -0.305 O   A1H3J 12 
A1H3J C10 C9  C 0 1 Y N N N N N -20.981 14.423 14.167 -5.905 0.563  -0.004 C10 A1H3J 13 
A1H3J C11 C10 C 0 1 N N N N N N -19.943 16.571 14.109 -7.679 2.139  -0.147 C11 A1H3J 14 
A1H3J C12 C11 C 0 1 Y N N N N N -22.095 13.634 13.829 -5.416 -0.735 0.134  C12 A1H3J 15 
A1H3J C13 C12 C 0 1 N N N N N N -24.241 13.516 12.794 -5.709 -3.081 0.387  C13 A1H3J 16 
A1H3J C14 C13 C 0 1 Y N N N N N -22.124 12.297 14.177 -4.054 -0.963 0.139  C14 A1H3J 17 
A1H3J C15 C14 C 0 1 Y N N N N N -21.808 6.465  16.943 2.489  -0.354 0.013  C15 A1H3J 18 
A1H3J C16 C15 C 0 1 N N N N N N -23.792 5.347  16.002 3.290  -2.679 0.241  C16 A1H3J 19 
A1H3J C17 C16 C 0 1 N N N N N N -24.990 5.980  16.661 3.188  -3.323 -1.143 C17 A1H3J 20 
A1H3J C18 C17 C 0 1 N N N N N N -22.368 4.189  17.620 4.816  -0.793 0.031  C18 A1H3J 21 
A1H3J C8  C18 C 0 1 Y N N N N N -19.956 12.518 15.188 -3.666 1.414  -0.111 C8  A1H3J 22 
A1H3J C9  C19 C 0 1 Y N N N N N -19.914 13.857 14.845 -5.027 1.632  -0.120 C9  A1H3J 23 
A1H3J N1  N2  N 0 1 Y N N N N N -20.125 7.666  17.632 1.541  1.648  -0.181 N1  A1H3J 24 
A1H3J N2  N3  N 0 1 Y N N N N N -21.905 7.682  16.333 1.166  -0.499 0.040  N2  A1H3J 25 
A1H3J N3  N4  N 0 1 N N N N N N -22.611 5.336  16.884 3.549  -1.245 0.094  N3  A1H3J 26 
A1H3J O1  O4  O 0 1 N N N N N N -21.051 15.733 13.786 -7.246 0.784  -0.013 O1  A1H3J 27 
A1H3J H1  H1  H 0 1 N N N N N N -20.741 3.477  20.337 7.098  0.166  -0.612 H1  A1H3J 28 
A1H3J H2  H2  H 0 1 N N N N N N -21.982 2.532  19.446 6.561  1.855  -0.774 H2  A1H3J 29 
A1H3J H3  H3  H 0 1 N N N N N N -20.009 10.390 17.021 -1.247 1.921  -0.184 H3  A1H3J 30 
A1H3J H4  H4  H 0 1 N N N N N N -21.600 9.639  14.577 -1.332 -1.127 0.126  H4  A1H3J 31 
A1H3J H5  H5  H 0 1 N N N N N N -19.864 1.315  19.598 6.387  2.037  1.693  H5  A1H3J 32 
A1H3J H6  H6  H 0 1 N N N N N N -20.257 1.730  17.895 6.924  0.348  1.855  H6  A1H3J 33 
A1H3J H7  H7  H 0 1 N N N N N N -19.016 2.675  18.786 8.034  1.576  1.201  H7  A1H3J 34 
A1H3J H8  H8  H 0 1 N N N N N N -20.135 17.591 13.745 -7.291 2.728  0.684  H8  A1H3J 35 
A1H3J H9  H9  H 0 1 N N N N N N -19.805 16.592 15.200 -7.308 2.549  -1.086 H9  A1H3J 36 
A1H3J H10 H10 H 0 1 N N N N N N -19.034 16.177 13.632 -8.769 2.175  -0.140 H10 A1H3J 37 
A1H3J H11 H11 H 0 1 N N N N N N -24.960 14.161 12.267 -6.506 -3.820 0.468  H11 A1H3J 38 
A1H3J H12 H12 H 0 1 N N N N N N -23.935 12.692 12.133 -5.096 -3.303 -0.486 H12 A1H3J 39 
A1H3J H13 H13 H 0 1 N N N N N N -24.712 13.105 13.699 -5.091 -3.114 1.283  H13 A1H3J 40 
A1H3J H14 H14 H 0 1 N N N N N N -22.979 11.692 13.914 -3.673 -1.969 0.237  H14 A1H3J 41 
A1H3J H15 H15 H 0 1 N N N N N N -24.043 4.310  15.733 2.355  -2.826 0.780  H15 A1H3J 42 
A1H3J H16 H16 H 0 1 N N N N N N -23.548 5.914  15.091 4.107  -3.140 0.797  H16 A1H3J 43 
A1H3J H17 H17 H 0 1 N N N N N N -25.842 5.965  15.966 2.996  -4.391 -1.033 H17 A1H3J 44 
A1H3J H18 H18 H 0 1 N N N N N N -25.248 5.417  17.570 2.372  -2.862 -1.699 H18 A1H3J 45 
A1H3J H19 H19 H 0 1 N N N N N N -24.754 7.021  16.928 4.124  -3.176 -1.682 H19 A1H3J 46 
A1H3J H20 H20 H 0 1 N N N N N N -19.121 12.080 15.715 -2.985 2.247  -0.201 H20 A1H3J 47 
A1H3J H21 H21 H 0 1 N N N N N N -19.055 14.458 15.104 -5.411 2.635  -0.227 H21 A1H3J 48 
A1H3J H22 H22 H 0 1 N N N N N N -19.293 7.972  18.095 1.394  2.602  -0.276 H22 A1H3J 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 
A1H3J C13 O2  SING N N 1  
A1H3J O2  C12 SING N N 2  
A1H3J O1  C11 SING N N 3  
A1H3J O1  C10 SING N N 4  
A1H3J C12 C10 DOUB Y N 5  
A1H3J C12 C14 SING Y N 6  
A1H3J C10 C9  SING Y N 7  
A1H3J C14 C7  DOUB Y N 8  
A1H3J C9  C8  DOUB Y N 9  
A1H3J C7  C8  SING Y N 10 
A1H3J C7  C6  SING N N 11 
A1H3J C6  C5  DOUB N E 12 
A1H3J C16 C17 SING N N 13 
A1H3J C16 N3  SING N N 14 
A1H3J N2  C4  DOUB Y N 15 
A1H3J N2  C15 SING Y N 16 
A1H3J C5  C4  SING N N 17 
A1H3J C4  N1  SING Y N 18 
A1H3J N3  C15 SING N N 19 
A1H3J N3  C18 SING N N 20 
A1H3J C15 C3  DOUB Y N 21 
A1H3J O3  C18 DOUB N N 22 
A1H3J C18 N   SING N N 23 
A1H3J N1  C3  SING Y N 24 
A1H3J C3  C2  SING N N 25 
A1H3J N   C2  SING N N 26 
A1H3J N   C1  SING N N 27 
A1H3J C2  O   DOUB N N 28 
A1H3J C   C1  SING N N 29 
A1H3J C1  H1  SING N N 30 
A1H3J C1  H2  SING N N 31 
A1H3J C5  H3  SING N N 32 
A1H3J C6  H4  SING N N 33 
A1H3J C   H5  SING N N 34 
A1H3J C   H6  SING N N 35 
A1H3J C   H7  SING N N 36 
A1H3J C11 H8  SING N N 37 
A1H3J C11 H9  SING N N 38 
A1H3J C11 H10 SING N N 39 
A1H3J C13 H11 SING N N 40 
A1H3J C13 H12 SING N N 41 
A1H3J C13 H13 SING N N 42 
A1H3J C14 H14 SING N N 43 
A1H3J C16 H15 SING N N 44 
A1H3J C16 H16 SING N N 45 
A1H3J C17 H17 SING N N 46 
A1H3J C17 H18 SING N N 47 
A1H3J C17 H19 SING N N 48 
A1H3J C8  H20 SING N N 49 
A1H3J C9  H21 SING N N 50 
A1H3J N1  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 
A1H3J InChI            InChI                1.06  "InChI=1S/C19H22N4O4/c1-5-22-17-16(18(24)23(6-2)19(22)25)20-15(21-17)10-8-12-7-9-13(26-3)14(11-12)27-4/h7-11H,5-6H2,1-4H3,(H,20,21)/b10-8+" 
A1H3J InChIKey         InChI                1.06  IZFYJVITWLNDJA-CSKARUKUSA-N                                                                                                                 
A1H3J SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)N(CC)c2nc([nH]c2C1=O)/C=C/c3ccc(OC)c(OC)c3"                                                                                       
A1H3J SMILES           CACTVS               3.385 "CCN1C(=O)N(CC)c2nc([nH]c2C1=O)C=Cc3ccc(OC)c(OC)c3"                                                                                         
A1H3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1c2c([nH]c(n2)/C=C/c3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC"                                                                                     
A1H3J SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1c2c([nH]c(n2)C=Cc3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1H3J 
_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-dimethoxyphenyl)ethenyl]-1,3-diethyl-7~{H}-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 
A1H3J "Create component" 2024-02-05 PDBE 
A1H3J "Initial release"  2025-01-08 RCSB 
# 
