data_EXU
#

_chem_comp.id                                   EXU
_chem_comp.name                                 "1,3,7-trimethyl-9H-purine-2,6,8-trione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H10 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-18
_chem_comp.pdbx_modified_date                   2020-02-28
_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                       210.190
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EXU
_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       6LYH
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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.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
EXU  C4   C1   C  0  1  N  N  N   8.187  -62.523  -125.623   0.319  -0.906   0.002  C4   EXU   1  
EXU  C5   C2   C  0  1  N  N  N   6.934  -63.066  -125.928   0.544   0.443   0.001  C5   EXU   2  
EXU  C6   C3   C  0  1  N  N  N   6.718  -64.434  -125.543  -0.555   1.326  -0.001  C6   EXU   3  
EXU  C8   C4   C  0  1  N  N  N   6.943  -60.949  -126.537   2.506  -0.589  -0.000  C8   EXU   4  
EXU  N1   N1   N  0  1  N  N  N   7.681  -65.085  -124.863  -1.806   0.821  -0.001  N1   EXU   5  
EXU  N3   N2   N  0  1  N  N  N   9.088  -63.265  -124.907  -0.976  -1.373   0.002  N3   EXU   6  
EXU  CAK  C5   C  0  1  N  N  N  10.316  -62.662  -124.512  -1.231  -2.815   0.003  CAK  EXU   7  
EXU  C2   C6   C  0  1  N  N  N   8.861  -64.529  -124.579  -2.009  -0.509  -0.000  C2   EXU   8  
EXU  O2   O1   O  0  1  N  N  N   9.796  -65.237  -124.256  -3.146  -0.939  -0.000  O2   EXU   9  
EXU  CAJ  C7   C  0  1  N  N  N   7.575  -66.500  -124.766  -2.955   1.730  -0.002  CAJ  EXU  10  
EXU  O6   O2   O  0  1  N  N  N   5.666  -65.176  -126.111  -0.377   2.531  -0.001  O6   EXU  11  
EXU  N9   N3   N  0  1  N  N  N   8.167  -61.225  -126.093   1.541  -1.528  -0.003  N9   EXU  12  
EXU  O8   O3   O  0  1  N  N  N   6.366  -59.670  -126.521   3.704  -0.806  -0.004  O8   EXU  13  
EXU  N7   N4   N  0  1  N  N  N   6.261  -62.093  -126.646   1.930   0.630   0.001  N7   EXU  14  
EXU  CAL  C8   C  0  1  N  N  N   4.986  -62.235  -127.270   2.630   1.917   0.004  CAL  EXU  15  
EXU  H1   H1   H  0  1  N  N  N  10.919  -63.390  -123.950  -1.295  -3.172   1.031  H1   EXU  16  
EXU  H2   H2   H  0  1  N  N  N  10.870  -62.340  -125.406  -2.171  -3.018  -0.511  H2   EXU  17  
EXU  H3   H3   H  0  1  N  N  N  10.108  -61.789  -123.876  -0.418  -3.329  -0.511  H3   EXU  18  
EXU  H4   H4   H  0  1  N  N  N   8.424  -66.893  -124.187  -3.240   1.955  -1.030  H4   EXU  19  
EXU  H5   H5   H  0  1  N  N  N   6.634  -66.763  -124.261  -3.793   1.258   0.512  H5   EXU  20  
EXU  H6   H6   H  0  1  N  N  N   7.585  -66.938  -125.775  -2.688   2.654   0.512  H6   EXU  21  
EXU  H7   H7   H  0  1  N  N  N   8.944  -60.596  -126.099   1.686  -2.487  -0.004  H7   EXU  22  
EXU  H8   H8   H  0  1  N  N  N   4.665  -63.285  -127.214   3.706   1.745   0.005  H8   EXU  23  
EXU  H9   H9   H  0  1  N  N  N   4.252  -61.599  -126.753   2.353   2.483  -0.886  H9   EXU  24  
EXU  H10  H10  H  0  1  N  N  N   5.058  -61.930  -128.324   2.351   2.480   0.895  H10  EXU  25  
#   #
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
EXU  CAL  N7   SING  N  N   1  
EXU  N7   C8   SING  N  N   2  
EXU  N7   C5   SING  N  N   3  
EXU  C8   O8   DOUB  N  N   4  
EXU  C8   N9   SING  N  N   5  
EXU  O6   C6   DOUB  N  N   6  
EXU  N9   C4   SING  N  N   7  
EXU  C5   C4   DOUB  N  N   8  
EXU  C5   C6   SING  N  N   9  
EXU  C4   N3   SING  N  N  10  
EXU  C6   N1   SING  N  N  11  
EXU  N3   C2   SING  N  N  12  
EXU  N3   CAK  SING  N  N  13  
EXU  N1   CAJ  SING  N  N  14  
EXU  N1   C2   SING  N  N  15  
EXU  C2   O2   DOUB  N  N  16  
EXU  CAK  H1   SING  N  N  17  
EXU  CAK  H2   SING  N  N  18  
EXU  CAK  H3   SING  N  N  19  
EXU  CAJ  H4   SING  N  N  20  
EXU  CAJ  H5   SING  N  N  21  
EXU  CAJ  H6   SING  N  N  22  
EXU  N9   H7   SING  N  N  23  
EXU  CAL  H8   SING  N  N  24  
EXU  CAL  H9   SING  N  N  25  
EXU  CAL  H10  SING  N  N  26  
#   #
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
EXU  InChI             InChI                 1.03   "InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)"  
EXU  InChIKey          InChI                 1.03   BYXCFUMGEBZDDI-UHFFFAOYSA-N  
EXU  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O"  
EXU  SMILES            CACTVS                3.385  "CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O"  
EXU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C"  
EXU  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          EXU
_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       "1,3,7-trimethyl-9~{H}-purine-2,6,8-trione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EXU  "Create component"  2020-02-18  PDBJ  
EXU  "Initial release"   2020-03-04  RCSB  
##
