data_WDG
#

_chem_comp.id                                   WDG
_chem_comp.name                                 "1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H21 N5 O4 S"
_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                       367.423
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WDG
_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       7KG6
_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
WDG  C10   C1   C  0  1  N  N  N  29.294  -0.486  -0.344  -0.992   1.310  -0.110  C10   WDG   1  
WDG  N12   N1   N  0  1  N  N  N  31.555  -1.631  -1.032  -3.420   1.022  -0.266  N12   WDG   2  
WDG  C13   C2   C  0  1  N  N  N  32.517  -2.671  -0.625  -4.713   1.676  -0.503  C13   WDG   3  
WDG  C15   C3   C  0  1  N  N  N  34.466  -1.780  -1.935  -5.878  -0.352   0.373  C15   WDG   4  
WDG  C20   C4   C  0  1  N  N  N  32.336  -0.390  -1.386  -3.483   0.124   0.895  C20   WDG   5  
WDG  C22   C5   C  0  1  Y  N  N  26.131   2.782   0.505   3.815   0.742   0.077  C22   WDG   6  
WDG  C01   C6   C  0  1  N  N  N  24.670   6.313   0.387   7.087  -1.033   0.059  C01   WDG   7  
WDG  C03   C7   C  0  1  N  N  N  23.782   4.076   1.240   4.792  -1.798  -0.142  C03   WDG   8  
WDG  C05   C8   C  0  1  N  N  N  22.811   1.919   2.136   2.562  -2.751  -0.360  C05   WDG   9  
WDG  C06   C9   C  0  1  Y  N  N  25.097   2.046   1.110   2.939  -0.327  -0.082  C06   WDG  10  
WDG  C08   C10  C  0  1  Y  N  N  26.721   0.635   0.715   1.734   1.476   0.048  C08   WDG  11  
WDG  C11   C11  C  0  1  N  N  N  30.560  -1.275   0.107  -2.349   2.016  -0.105  C11   WDG  12  
WDG  C14   C12  C  0  1  N  N  N  33.625  -3.005  -1.625  -5.773   0.615  -0.809  C14   WDG  13  
WDG  C16   C13  C  0  1  N  N  N  35.408  -2.104  -3.176  -6.878  -1.432   0.054  C16   WDG  14  
WDG  C19   C14  C  0  1  N  N  N  33.631  -0.545  -2.226  -4.506  -0.982   0.630  C19   WDG  15  
WDG  C23   C15  C  0  1  N  N  N  26.073   4.195   0.228   5.198   0.496   0.123  C23   WDG  16  
WDG  N02   N2   N  0  1  N  N  N  24.852   4.817   0.613   5.647  -0.771   0.011  N02   WDG  17  
WDG  N04   N3   N  0  1  N  N  N  23.922   2.672   1.474   3.461  -1.606  -0.192  N04   WDG  18  
WDG  N07   N4   N  0  1  Y  N  N  25.462   0.709   1.243   1.700   0.166  -0.094  N07   WDG  19  
WDG  N21   N5   N  0  1  Y  N  N  27.153   1.869   0.265   3.027   1.883   0.163  N21   WDG  20  
WDG  O17   O1   O  0  1  N  N  N  35.525  -3.309  -3.496  -7.134  -2.397   0.951  O17   WDG  21  
WDG  O18   O2   O  0  1  N  N  N  35.957  -1.142  -3.759  -7.450  -1.430  -1.011  O18   WDG  22  
WDG  O24   O3   O  0  1  N  N  N  26.962   4.850  -0.296   5.983   1.417   0.262  O24   WDG  23  
WDG  O25   O4   O  0  1  N  N  N  22.741   4.631   1.567   5.233  -2.927  -0.240  O25   WDG  24  
WDG  S09   S1   S  0  1  N  N  N  27.698  -0.842   0.602   0.326   2.534   0.088  S09   WDG  25  
WDG  H101  H1   H  0  0  N  N  N  29.513   0.587  -0.238  -0.951   0.595   0.712  H101  WDG  26  
WDG  H102  H2   H  0  0  N  N  N  29.114  -0.720  -1.404  -0.860   0.783  -1.056  H102  WDG  27  
WDG  H132  H4   H  0  0  N  N  N  31.950  -3.594  -0.434  -5.005   2.235   0.386  H132  WDG  28  
WDG  H131  H5   H  0  0  N  N  N  32.997  -2.336   0.306  -4.626   2.357  -1.349  H131  WDG  29  
WDG  H151  H6   H  0  0  N  N  N  35.112  -1.570  -1.070  -6.200   0.192   1.261  H151  WDG  30  
WDG  H201  H7   H  0  0  N  N  N  32.618   0.097  -0.441  -2.502  -0.320   1.063  H201  WDG  31  
WDG  H202  H8   H  0  0  N  N  N  31.660   0.269  -1.950  -3.781   0.691   1.777  H202  WDG  32  
WDG  H012  H9   H  0  0  N  N  N  23.675   6.619   0.741   7.623  -0.093   0.187  H012  WDG  33  
WDG  H013  H10  H  0  0  N  N  N  25.443   6.864   0.943   7.309  -1.695   0.896  H013  WDG  34  
WDG  H011  H11  H  0  0  N  N  N  24.761   6.535  -0.686   7.402  -1.507  -0.871  H011  WDG  35  
WDG  H051  H12  H  0  0  N  N  N  21.974   2.603   2.339   3.149  -3.667  -0.426  H051  WDG  36  
WDG  H052  H13  H  0  0  N  N  N  22.471   1.110   1.473   1.888  -2.812   0.494  H052  WDG  37  
WDG  H053  H14  H  0  0  N  N  N  23.172   1.490   3.083   1.980  -2.625  -1.273  H053  WDG  38  
WDG  H111  H15  H  0  0  N  N  N  30.228  -2.213   0.575  -2.481   2.542   0.840  H111  WDG  39  
WDG  H112  H16  H  0  0  N  N  N  31.096  -0.665   0.849  -2.391   2.730  -0.927  H112  WDG  40  
WDG  H141  H17  H  0  0  N  N  N  33.170  -3.374  -2.556  -6.736   1.099  -0.970  H141  WDG  41  
WDG  H142  H18  H  0  0  N  N  N  34.271  -3.786  -1.198  -5.488   0.064  -1.706  H142  WDG  42  
WDG  H191  H19  H  0  0  N  N  N  34.260   0.338  -2.042  -4.564  -1.640   1.497  H191  WDG  43  
WDG  H192  H20  H  0  0  N  N  N  33.343  -0.575  -3.287  -4.201  -1.558  -0.244  H192  WDG  44  
WDG  H211  H22  H  0  0  N  N  N  28.038   2.069  -0.156   3.339   2.794   0.278  H211  WDG  45  
WDG  H3    H23  H  0  1  N  N  N  36.096  -3.382  -4.252  -7.783  -3.068   0.701  H3    WDG  46  
#   #
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
WDG  O18  C16   DOUB  N  N   1  
WDG  O17  C16   SING  N  N   2  
WDG  C16  C15   SING  N  N   3  
WDG  C19  C15   SING  N  N   4  
WDG  C19  C20   SING  N  N   5  
WDG  C15  C14   SING  N  N   6  
WDG  C14  C13   SING  N  N   7  
WDG  C20  N12   SING  N  N   8  
WDG  N12  C13   SING  N  N   9  
WDG  N12  C11   SING  N  N  10  
WDG  C10  C11   SING  N  N  11  
WDG  C10  S09   SING  N  N  12  
WDG  O24  C23   DOUB  N  N  13  
WDG  C23  C22   SING  N  N  14  
WDG  C23  N02   SING  N  N  15  
WDG  N21  C22   SING  Y  N  16  
WDG  N21  C08   SING  Y  N  17  
WDG  C01  N02   SING  N  N  18  
WDG  C22  C06   DOUB  Y  N  19  
WDG  S09  C08   SING  N  N  20  
WDG  N02  C03   SING  N  N  21  
WDG  C08  N07   DOUB  Y  N  22  
WDG  C06  N07   SING  Y  N  23  
WDG  C06  N04   SING  N  N  24  
WDG  C03  N04   SING  N  N  25  
WDG  C03  O25   DOUB  N  N  26  
WDG  N04  C05   SING  N  N  27  
WDG  C10  H101  SING  N  N  28  
WDG  C10  H102  SING  N  N  29  
WDG  C13  H132  SING  N  N  30  
WDG  C13  H131  SING  N  N  31  
WDG  C15  H151  SING  N  N  32  
WDG  C20  H201  SING  N  N  33  
WDG  C20  H202  SING  N  N  34  
WDG  C01  H012  SING  N  N  35  
WDG  C01  H013  SING  N  N  36  
WDG  C01  H011  SING  N  N  37  
WDG  C05  H051  SING  N  N  38  
WDG  C05  H052  SING  N  N  39  
WDG  C05  H053  SING  N  N  40  
WDG  C11  H111  SING  N  N  41  
WDG  C11  H112  SING  N  N  42  
WDG  C14  H141  SING  N  N  43  
WDG  C14  H142  SING  N  N  44  
WDG  C19  H191  SING  N  N  45  
WDG  C19  H192  SING  N  N  46  
WDG  N21  H211  SING  N  N  47  
WDG  O17  H3    SING  N  N  48  
#   #
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
WDG  SMILES            ACDLabs               12.01  "C(CN1CCC(C(O)=O)CC1)Sc3nc2c(C(N(C)C(N2C)=O)=O)n3"  
WDG  InChI             InChI                 1.03   "InChI=1S/C15H21N5O4S/c1-18-11-10(12(21)19(2)15(18)24)16-14(17-11)25-8-7-20-5-3-9(4-6-20)13(22)23/h9H,3-8H2,1-2H3,(H,16,17)(H,22,23)"  
WDG  InChIKey          InChI                 1.03   SRBZGKUKUDZIDS-UHFFFAOYSA-N  
WDG  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCC(CC3)C(O)=O"  
WDG  SMILES            CACTVS                3.385  "CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCC(CC3)C(O)=O"  
WDG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1c2c([nH]c(n2)SCCN3CCC(CC3)C(=O)O)C(=O)N(C1=O)C"  
WDG  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1c2c([nH]c(n2)SCCN3CCC(CC3)C(=O)O)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
WDG  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid"  
WDG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7~{H}-purin-8-yl]sulfanyl]ethyl]piperidine-4-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WDG  "Create component"  2020-10-16  RCSB  
WDG  "Initial release"   2021-03-10  RCSB  
##
