data_WDJ
#

_chem_comp.id                                   WDJ
_chem_comp.name                                 "8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H19 N5 O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-16
_chem_comp.pdbx_modified_date                   2021-03-05
_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                       373.451
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WDJ
_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       7KG7
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
WDJ  C03   C1   C  0  1  N  N  N  24.024  -4.226  -1.102  -4.863   1.681  -0.082  C03   WDJ   1  
WDJ  C11   C2   C  0  1  N  N  N  30.180  -0.350  -0.317   2.438  -1.817  -0.185  C11   WDJ   2  
WDJ  C13   C3   C  0  1  N  N  N  30.099  -1.932   1.807   3.469   0.118   0.835  C13   WDJ   3  
WDJ  C17   C4   C  0  1  N  N  N  30.536  -2.836  -0.505   4.779  -1.362  -0.587  C17   WDJ   4  
WDJ  C21   C5   C  0  1  Y  N  N  26.331  -2.799  -0.469  -3.774  -0.818   0.067  C21   WDJ   5  
WDJ  C22   C6   C  0  1  N  N  N  26.355  -4.219  -0.201  -5.166  -0.634   0.127  C22   WDJ   6  
WDJ  C01   C7   C  0  1  N  N  N  24.992  -6.327  -0.346  -7.121   0.812   0.113  C01   WDJ   7  
WDJ  C05   C8   C  0  1  N  N  N  22.894  -2.172  -1.917  -2.678   2.736  -0.287  C05   WDJ   8  
WDJ  C06   C9   C  0  1  Y  N  N  25.227  -2.118  -1.020  -2.947   0.292  -0.070  C06   WDJ   9  
WDJ  C08   C10  C  0  1  Y  N  N  26.772  -0.626  -0.692  -1.664  -1.459   0.007  C08   WDJ  10  
WDJ  C10   C11  C  0  1  N  N  N  29.223   0.598   0.485   1.052  -1.170  -0.164  C10   WDJ  11  
WDJ  C14   C12  C  0  1  N  N  N  30.575  -3.263   2.436   4.217   1.411   0.497  C14   WDJ  12  
WDJ  C16   C13  C  0  1  N  N  N  31.232  -4.121  -0.019   5.726  -0.294  -1.143  C16   WDJ  13  
WDJ  N02   N1   N  0  1  N  N  N  25.149  -4.883  -0.548  -5.671   0.615   0.051  N02   WDJ  14  
WDJ  N04   N2   N  0  1  N  N  N  24.079  -2.818  -1.338  -3.524   1.549  -0.143  N04   WDJ  15  
WDJ  N07   N3   N  0  1  Y  N  N  25.499  -0.758  -1.164  -1.688  -0.146  -0.101  N07   WDJ  16  
WDJ  N12   N4   N  0  1  N  N  N  30.599  -1.668   0.415   3.463  -0.773  -0.327  N12   WDJ  17  
WDJ  N20   N5   N  0  1  Y  N  N  27.301  -1.832  -0.268  -2.938  -1.926   0.114  N20   WDJ  18  
WDJ  O18   O1   O  0  1  N  N  N  32.973  -3.328   1.635   6.559   2.128  -0.495  O18   WDJ  19  
WDJ  O19   O2   O  0  1  N  N  N  31.809  -5.434   2.023   6.545   0.420   1.266  O19   WDJ  20  
WDJ  O23   O3   O  0  1  N  N  N  27.298  -4.835   0.277  -5.910  -1.592   0.247  O23   WDJ  21  
WDJ  O24   O4   O  0  1  N  N  N  23.006  -4.848  -1.382  -5.353   2.792  -0.152  O24   WDJ  22  
WDJ  S09   S1   S  0  1  N  N  N  27.725   0.833  -0.590  -0.211  -2.455   0.011  S09   WDJ  23  
WDJ  S15   S2   S  0  1  N  N  N  31.782  -4.095   1.575   5.946   1.000   0.115  S15   WDJ  24  
WDJ  H112  H1   H  0  0  N  N  N  31.096   0.213  -0.550   2.600  -2.360   0.746  H112  WDJ  25  
WDJ  H111  H2   H  0  0  N  N  N  29.673  -0.629  -1.252   2.504  -2.507  -1.025  H111  WDJ  26  
WDJ  H132  H3   H  0  0  N  N  N  30.440  -1.109   2.453   3.963  -0.379   1.670  H132  WDJ  27  
WDJ  H131  H4   H  0  0  N  N  N  28.999  -1.944   1.777   2.442   0.356   1.113  H131  WDJ  28  
WDJ  H172  H5   H  0  0  N  N  N  31.003  -2.540  -1.456   4.677  -2.169  -1.313  H172  WDJ  29  
WDJ  H171  H6   H  0  0  N  N  N  29.475  -3.072  -0.675   5.187  -1.761   0.341  H171  WDJ  30  
WDJ  H013  H7   H  0  0  N  N  N  25.916  -6.740   0.086  -7.536   0.776  -0.894  H013  WDJ  31  
WDJ  H012  H8   H  0  0  N  N  N  24.152  -6.512   0.340  -7.569   0.025   0.719  H012  WDJ  32  
WDJ  H011  H9   H  0  0  N  N  N  24.790  -6.812  -1.312  -7.337   1.782   0.561  H011  WDJ  33  
WDJ  H051  H10  H  0  0  N  N  N  23.085  -1.096  -2.039  -3.305   3.627  -0.327  H051  WDJ  34  
WDJ  H052  H11  H  0  0  N  N  N  22.675  -2.619  -2.898  -2.001   2.806   0.564  H052  WDJ  35  
WDJ  H053  H12  H  0  0  N  N  N  22.033  -2.317  -1.248  -2.097   2.659  -1.207  H053  WDJ  36  
WDJ  H101  H13  H  0  0  N  N  N  29.713   1.564   0.676   0.986  -0.479   0.677  H101  WDJ  37  
WDJ  H102  H14  H  0  0  N  N  N  28.939   0.135   1.442   0.890  -0.627  -1.095  H102  WDJ  38  
WDJ  H142  H15  H  0  0  N  N  N  29.702  -3.927   2.522   3.754   1.886  -0.369  H142  WDJ  39  
WDJ  H141  H16  H  0  0  N  N  N  30.967  -3.041   3.439   4.179   2.089   1.349  H141  WDJ  40  
WDJ  H162  H17  H  0  0  N  N  N  30.516  -4.951  -0.116   6.691  -0.747  -1.375  H162  WDJ  41  
WDJ  H161  H18  H  0  0  N  N  N  32.098  -4.305  -0.672   5.298   0.141  -2.045  H161  WDJ  42  
WDJ  H201  H21  H  0  0  N  N  N  28.214  -1.978   0.113  -3.209  -2.853   0.206  H201  WDJ  43  
#   #
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
WDJ  C05  N04   SING  N  N   1  
WDJ  O24  C03   DOUB  N  N   2  
WDJ  N04  C03   SING  N  N   3  
WDJ  N04  C06   SING  N  N   4  
WDJ  N07  C06   SING  Y  N   5  
WDJ  N07  C08   DOUB  Y  N   6  
WDJ  C03  N02   SING  N  N   7  
WDJ  C06  C21   DOUB  Y  N   8  
WDJ  C08  S09   SING  N  N   9  
WDJ  C08  N20   SING  Y  N  10  
WDJ  S09  C10   SING  N  N  11  
WDJ  N02  C01   SING  N  N  12  
WDJ  N02  C22   SING  N  N  13  
WDJ  C17  C16   SING  N  N  14  
WDJ  C17  N12   SING  N  N  15  
WDJ  C21  N20   SING  Y  N  16  
WDJ  C21  C22   SING  N  N  17  
WDJ  C11  N12   SING  N  N  18  
WDJ  C11  C10   SING  N  N  19  
WDJ  C22  O23   DOUB  N  N  20  
WDJ  C16  S15   SING  N  N  21  
WDJ  N12  C13   SING  N  N  22  
WDJ  S15  O18   DOUB  N  N  23  
WDJ  S15  O19   DOUB  N  N  24  
WDJ  S15  C14   SING  N  N  25  
WDJ  C13  C14   SING  N  N  26  
WDJ  C11  H112  SING  N  N  27  
WDJ  C11  H111  SING  N  N  28  
WDJ  C13  H132  SING  N  N  29  
WDJ  C13  H131  SING  N  N  30  
WDJ  C17  H172  SING  N  N  31  
WDJ  C17  H171  SING  N  N  32  
WDJ  C01  H013  SING  N  N  33  
WDJ  C01  H012  SING  N  N  34  
WDJ  C01  H011  SING  N  N  35  
WDJ  C05  H051  SING  N  N  36  
WDJ  C05  H052  SING  N  N  37  
WDJ  C05  H053  SING  N  N  38  
WDJ  C10  H101  SING  N  N  39  
WDJ  C10  H102  SING  N  N  40  
WDJ  C14  H142  SING  N  N  41  
WDJ  C14  H141  SING  N  N  42  
WDJ  C16  H162  SING  N  N  43  
WDJ  C16  H161  SING  N  N  44  
WDJ  N20  H201  SING  N  N  45  
#   #
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
WDJ  SMILES            ACDLabs               12.01  "C3(N(C(c2nc(SCCN1CCS(CC1)(=O)=O)nc2N3C)=O)C)=O"  
WDJ  InChI             InChI                 1.03   "InChI=1S/C13H19N5O4S2/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)23-6-3-18-4-7-24(21,22)8-5-18/h3-8H2,1-2H3,(H,14,15)"  
WDJ  InChIKey          InChI                 1.03   YPZHYYKYMSTZFD-UHFFFAOYSA-N  
WDJ  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CC[S](=O)(=O)CC3"  
WDJ  SMILES            CACTVS                3.385  "CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CC[S](=O)(=O)CC3"  
WDJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1c2c([nH]c(n2)SCCN3CCS(=O)(=O)CC3)C(=O)N(C1=O)C"  
WDJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1c2c([nH]c(n2)SCCN3CCS(=O)(=O)CC3)C(=O)N(C1=O)C"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
WDJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione"  
WDJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "8-[2-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]ethylsulfanyl]-1,3-dimethyl-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
WDJ  "Create component"  2020-10-16  RCSB  
WDJ  "Initial release"   2021-03-10  RCSB  
##
