data_A1H3L
# 
_chem_comp.id                                    A1H3L 
_chem_comp.name                                  "8-[(~{E})-(3,4-dimethoxyphenyl)diazenyl]-1,3-diethyl-7~{H}-purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ASPARTATE SEMIALDEHYDE" 
_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                        372.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3L 
_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        8RW4 
_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 
A1H3L O   O1  O 0 1 N N N N N N -23.014 3.322  17.521 5.641  1.586  -0.116 O   A1H3L 1  
A1H3L C   C1  C 0 1 N N N N N N -20.144 2.126  18.824 6.887  -1.263 -1.265 C   A1H3L 2  
A1H3L N   N1  N 0 1 N N N N N N -21.193 4.344  18.436 4.999  -0.516 0.099  N   A1H3L 3  
A1H3L C1  C2  C 0 1 N N N N N N -21.006 3.222  19.373 6.396  -0.957 0.151  C1  A1H3L 4  
A1H3L C10 C3  C 0 1 Y N N N N N -21.989 13.471 13.947 -5.260 0.737  -0.134 C10 A1H3L 5  
A1H3L C11 C4  C 0 1 Y N N N N N -20.927 14.304 14.341 -5.750 -0.562 -0.004 C11 A1H3L 6  
A1H3L C12 C5  C 0 1 N N N N N N -19.991 16.500 14.351 -7.524 -2.137 0.139  C12 A1H3L 7  
A1H3L C13 C6  C 0 1 Y N N N N N -19.891 13.789 15.104 -4.872 -1.631 0.118  C13 A1H3L 8  
A1H3L C14 C7  C 0 1 Y N N N N N -19.915 12.459 15.486 -3.512 -1.414 0.112  C14 A1H3L 9  
A1H3L C15 C8  C 0 1 N N N N N N -24.099 13.276 12.851 -5.552 3.083  -0.394 C15 A1H3L 10 
A1H3L C16 C9  C 0 1 N N N N N N -20.296 5.412  18.544 4.011  -1.429 0.192  C16 A1H3L 11 
A1H3L C2  C10 C 0 1 N N N N N N -22.292 4.301  17.595 4.723  0.792  -0.036 C2  A1H3L 12 
A1H3L C3  C11 C 0 1 N N N N N N -23.669 5.435  15.919 3.202  2.682  -0.236 C3  A1H3L 13 
A1H3L C4  C12 C 0 1 N N N N N N -24.949 5.856  16.595 3.096  3.332  1.146  C4  A1H3L 14 
A1H3L C5  C13 C 0 1 Y N N N N N -21.715 6.568  16.906 2.395  0.361  -0.003 C5  A1H3L 15 
A1H3L C6  C14 C 0 1 Y N N N N N -20.625 6.536  17.739 2.666  -0.998 0.142  C6  A1H3L 16 
A1H3L C7  C15 C 0 1 Y N N N N N -20.789 8.456  16.694 0.489  -0.673 0.082  C7  A1H3L 17 
A1H3L C8  C16 C 0 1 Y N N N N N -20.968 11.634 15.106 -3.012 -0.113 -0.018 C8  A1H3L 18 
A1H3L C9  C17 C 0 1 Y N N N N N -21.997 12.142 14.320 -3.898 0.964  -0.141 C9  A1H3L 19 
A1H3L N1  N2  N 0 1 N N N N N N -22.520 5.436  16.843 3.458  1.248  -0.083 N1  A1H3L 20 
A1H3L N2  N3  N 0 1 Y N N N N N -20.036 7.766  17.590 1.446  -1.638 0.194  N2  A1H3L 21 
A1H3L N3  N4  N 0 1 Y N N N N N -21.834 7.758  16.253 1.073  0.508  -0.023 N3  A1H3L 22 
A1H3L N4  N5  N 0 1 N N N N N N -20.409 9.757  16.324 -0.854 -0.890 0.089  N4  A1H3L 23 
A1H3L N5  N6  N 0 1 N N N N N N -21.213 10.281 15.499 -1.668 0.104  -0.024 N5  A1H3L 24 
A1H3L O1  O2  O 0 1 N N N N N N -21.021 15.606 13.935 -7.090 -0.783 0.003  O1  A1H3L 25 
A1H3L O2  O3  O 0 1 N N N N N N -22.982 14.077 13.230 -6.123 1.780  -0.259 O2  A1H3L 26 
A1H3L O3  O4  O 0 1 N N N N N N -19.320 5.311  19.277 4.274  -2.612 0.318  O3  A1H3L 27 
A1H3L H1  H1  H 0 1 N N N N N N -20.047 1.325  19.572 7.925  -1.591 -1.227 H1  A1H3L 28 
A1H3L H2  H2  H 0 1 N N N N N N -20.604 1.721  17.911 6.273  -2.051 -1.701 H2  A1H3L 29 
A1H3L H3  H3  H 0 1 N N N N N N -19.148 2.527  18.586 6.812  -0.364 -1.878 H3  A1H3L 30 
A1H3L H4  H4  H 0 1 N N N N N N -20.537 3.608  20.290 6.470  -1.855 0.763  H4  A1H3L 31 
A1H3L H5  H5  H 0 1 N N N N N N -21.993 2.801  19.615 7.010  -0.168 0.586  H5  A1H3L 32 
A1H3L H6  H6  H 0 1 N N N N N N -20.195 17.505 13.954 -8.614 -2.172 0.130  H6  A1H3L 33 
A1H3L H7  H7  H 0 1 N N N N N N -19.961 16.539 15.450 -7.135 -2.729 -0.689 H7  A1H3L 34 
A1H3L H8  H8  H 0 1 N N N N N N -19.022 16.145 13.970 -7.156 -2.544 1.081  H8  A1H3L 35 
A1H3L H9  H9  H 0 1 N N N N N N -19.068 14.423 15.399 -5.257 -2.635 0.219  H9  A1H3L 36 
A1H3L H10 H10 H 0 1 N N N N N N -19.110 12.059 16.084 -2.832 -2.248 0.208  H10 A1H3L 37 
A1H3L H11 H11 H 0 1 N N N N N N -24.815 13.889 12.283 -6.348 3.822  -0.485 H11 A1H3L 38 
A1H3L H12 H12 H 0 1 N N N N N N -23.755 12.440 12.224 -4.947 3.307  0.485  H12 A1H3L 39 
A1H3L H13 H13 H 0 1 N N N N N N -24.589 12.881 13.753 -4.924 3.114  -1.285 H13 A1H3L 40 
A1H3L H14 H14 H 0 1 N N N N N N -23.799 4.419  15.518 2.269  2.829  -0.779 H14 A1H3L 41 
A1H3L H15 H15 H 0 1 N N N N N N -23.460 6.131  15.094 4.021  3.140  -0.790 H15 A1H3L 42 
A1H3L H16 H16 H 0 1 N N N N N N -25.772 5.839  15.866 2.277  2.874  1.700  H16 A1H3L 43 
A1H3L H17 H17 H 0 1 N N N N N N -25.174 5.162  17.418 4.030  3.184  1.689  H17 A1H3L 44 
A1H3L H18 H18 H 0 1 N N N N N N -24.835 6.874  16.995 2.906  4.399  1.032  H18 A1H3L 45 
A1H3L H19 H19 H 0 1 N N N N N N -22.802 11.497 14.002 -3.518 1.970  -0.242 H19 A1H3L 46 
A1H3L H20 H20 H 0 1 N N N N N N -19.211 8.092  18.052 1.297  -2.591 0.292  H20 A1H3L 47 
# 
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 
A1H3L C15 O2  SING N N 1  
A1H3L O2  C10 SING N N 2  
A1H3L O1  C11 SING N N 3  
A1H3L O1  C12 SING N N 4  
A1H3L C10 C9  DOUB Y N 5  
A1H3L C10 C11 SING Y N 6  
A1H3L C9  C8  SING Y N 7  
A1H3L C11 C13 DOUB Y N 8  
A1H3L C13 C14 SING Y N 9  
A1H3L C8  C14 DOUB Y N 10 
A1H3L C8  N5  SING N N 11 
A1H3L N5  N4  DOUB N N 12 
A1H3L C3  C4  SING N N 13 
A1H3L C3  N1  SING N N 14 
A1H3L N3  C7  DOUB Y N 15 
A1H3L N3  C5  SING Y N 16 
A1H3L N4  C7  SING N N 17 
A1H3L C7  N2  SING Y N 18 
A1H3L N1  C5  SING N N 19 
A1H3L N1  C2  SING N N 20 
A1H3L C5  C6  DOUB Y N 21 
A1H3L O   C2  DOUB N N 22 
A1H3L N2  C6  SING Y N 23 
A1H3L C2  N   SING N N 24 
A1H3L C6  C16 SING N N 25 
A1H3L N   C16 SING N N 26 
A1H3L N   C1  SING N N 27 
A1H3L C16 O3  DOUB N N 28 
A1H3L C   C1  SING N N 29 
A1H3L C   H1  SING N N 30 
A1H3L C   H2  SING N N 31 
A1H3L C   H3  SING N N 32 
A1H3L C1  H4  SING N N 33 
A1H3L C1  H5  SING N N 34 
A1H3L C12 H6  SING N N 35 
A1H3L C12 H7  SING N N 36 
A1H3L C12 H8  SING N N 37 
A1H3L C13 H9  SING N N 38 
A1H3L C14 H10 SING N N 39 
A1H3L C15 H11 SING N N 40 
A1H3L C15 H12 SING N N 41 
A1H3L C15 H13 SING N N 42 
A1H3L C3  H14 SING N N 43 
A1H3L C3  H15 SING N N 44 
A1H3L C4  H16 SING N N 45 
A1H3L C4  H17 SING N N 46 
A1H3L C4  H18 SING N N 47 
A1H3L C9  H19 SING N N 48 
A1H3L N2  H20 SING N N 49 
# 
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 
A1H3L InChI            InChI                1.06  "InChI=1S/C17H20N6O4/c1-5-22-14-13(15(24)23(6-2)17(22)25)18-16(19-14)21-20-10-7-8-11(26-3)12(9-10)27-4/h7-9H,5-6H2,1-4H3,(H,18,19)/b21-20+" 
A1H3L InChIKey         InChI                1.06  TYEZEUMXOIFILL-QZQOTICOSA-N                                                                                                                 
A1H3L SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)N(CC)c2nc([nH]c2C1=O)N=Nc3ccc(OC)c(OC)c3"                                                                                         
A1H3L SMILES           CACTVS               3.385 "CCN1C(=O)N(CC)c2nc([nH]c2C1=O)N=Nc3ccc(OC)c(OC)c3"                                                                                         
A1H3L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1c2c([nH]c(n2)/N=N/c3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC"                                                                                     
A1H3L SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1c2c([nH]c(n2)N=Nc3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1H3L 
_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})-(3,4-dimethoxyphenyl)diazenyl]-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 
A1H3L "Create component" 2024-02-05 PDBE 
A1H3L "Initial release"  2025-01-08 RCSB 
# 
