data_WDA
#

_chem_comp.id                                   WDA
_chem_comp.name                                 "5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H18 N6 O5"
_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                       410.383
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WDA
_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       7KG0
_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
WDA  C10  C1   C  0  1  N  N  N  5.901   2.569  -25.033  -1.842   2.374  -1.307  C10  WDA   1  
WDA  C13  C2   C  0  1  Y  N  N  3.420  -0.050  -23.701   1.074   1.841   1.031  C13  WDA   2  
WDA  C15  C3   C  0  1  N  N  N  3.313  -1.479  -21.592   3.510   1.410   0.648  C15  WDA   3  
WDA  C17  C4   C  0  1  N  N  N  3.524  -1.613  -19.163   3.503  -0.759  -0.527  C17  WDA   4  
WDA  C21  C5   C  0  1  N  N  N  1.459  -0.563  -20.151   5.094  -0.304   1.447  C21  WDA   5  
WDA  C26  C6   C  0  1  Y  N  N  5.774   1.135  -22.928   0.592   1.933  -1.690  C26  WDA   6  
WDA  C28  C7   C  0  1  N  N  N  3.953   5.238  -24.953  -3.477   0.629   0.891  C28  WDA   7  
WDA  C01  C8   C  0  1  N  N  N  2.016   6.735  -25.267  -4.470  -0.050   3.004  C01  WDA   8  
WDA  C03  C9   C  0  1  N  N  N  4.117   7.576  -24.120  -4.673  -1.385   0.986  C03  WDA   9  
WDA  C05  C10  C  0  1  N  N  N  6.215   8.473  -22.962  -4.983  -2.856  -0.929  C05  WDA  10  
WDA  C06  C11  C  0  1  Y  N  N  6.021   6.091  -23.809  -3.714  -0.744  -1.081  C06  WDA  11  
WDA  C08  C12  C  0  1  Y  N  N  7.303   4.337  -23.853  -2.640   0.370  -2.593  C08  WDA  12  
WDA  C11  C13  C  0  1  Y  N  N  5.235   1.541  -24.150  -0.446   2.126  -0.797  C11  WDA  13  
WDA  C12  C14  C  0  1  Y  N  N  4.038   0.914  -24.512  -0.206   2.075   0.563  C12  WDA  14  
WDA  C14  C15  C  0  1  Y  N  N  3.965  -0.461  -22.475   2.113   1.659   0.138  C14  WDA  15  
WDA  C16  C16  C  0  1  N  N  N  2.775  -1.233  -20.373   3.730  -0.095   0.817  C16  WDA  16  
WDA  C19  C17  C  0  1  N  N  N  1.731  -0.727  -17.667   5.694  -1.604  -0.417  C19  WDA  17  
WDA  C25  C18  C  0  1  Y  N  N  5.158   0.174  -22.122   1.872   1.705  -1.222  C25  WDA  18  
WDA  C27  C19  C  0  1  Y  N  N  5.305   5.044  -24.449  -3.219   0.405  -0.479  C27  WDA  19  
WDA  N02  N1   N  0  1  N  N  N  3.395   6.512  -24.767  -4.199  -0.277   1.582  N02  WDA  20  
WDA  N04  N2   N  0  1  N  N  N  5.472   7.336  -23.635  -4.448  -1.637  -0.317  N04  WDA  21  
WDA  N07  N3   N  0  1  Y  N  N  7.274   5.641  -23.438  -3.334  -0.715  -2.361  N07  WDA  22  
WDA  N09  N4   N  0  1  Y  N  N  6.136   3.925  -24.464  -2.540   1.095  -1.463  N09  WDA  23  
WDA  N18  N5   N  0  1  N  N  N  2.975  -1.350  -17.897   4.522  -1.475  -1.049  N18  WDA  24  
WDA  N20  N6   N  0  1  N  N  N  1.010  -0.353  -18.817   5.986  -1.056   0.768  N20  WDA  25  
WDA  O22  O1   O  0  1  N  N  N  0.732  -0.185  -21.048   5.373   0.185   2.521  O22  WDA  26  
WDA  O23  O2   O  0  1  N  N  N  1.314  -0.527  -16.538   6.556  -2.267  -0.959  O23  WDA  27  
WDA  O24  O3   O  0  1  N  N  N  4.606  -2.157  -19.212   2.445  -0.655  -1.109  O24  WDA  28  
WDA  O29  O4   O  0  1  N  N  N  3.297   4.374  -25.510  -3.049   1.627   1.443  O29  WDA  29  
WDA  O30  O5   O  0  1  N  N  N  3.600   8.675  -23.977  -5.319  -2.180   1.641  O30  WDA  30  
WDA  H1   H1   H  0  1  N  N  N  5.270   2.693  -25.926  -2.383   2.999  -0.596  H1   WDA  31  
WDA  H2   H2   H  0  1  N  N  N  6.880   2.163  -25.329  -1.792   2.881  -2.271  H2   WDA  32  
WDA  H3   H3   H  0  1  N  N  N  2.492  -0.491  -24.032   1.262   1.805   2.094  H3   WDA  33  
WDA  H4   H4   H  0  1  N  N  N  2.494  -1.902  -22.192   4.233   1.805  -0.065  H4   WDA  34  
WDA  H5   H5   H  0  1  N  N  N  4.079  -2.250  -21.422   3.639   1.906   1.610  H5   WDA  35  
WDA  H6   H6   H  0  1  N  N  N  6.700   1.579  -22.594   0.404   1.969  -2.753  H6   WDA  36  
WDA  H7   H7   H  0  1  N  N  N  1.711   7.770  -25.054  -5.401   0.507   3.112  H7   WDA  37  
WDA  H8   H8   H  0  1  N  N  N  1.987   6.560  -26.353  -4.560  -1.009   3.514  H8   WDA  38  
WDA  H9   H9   H  0  1  N  N  N  1.327   6.040  -24.765  -3.652   0.521   3.444  H9   WDA  39  
WDA  H10  H10  H  0  1  N  N  N  7.215   8.129  -22.658  -5.530  -3.429  -0.179  H10  WDA  40  
WDA  H11  H11  H  0  1  N  N  N  6.315   9.313  -23.665  -5.656  -2.589  -1.743  H11  WDA  41  
WDA  H12  H12  H  0  1  N  N  N  5.655   8.802  -22.075  -4.162  -3.457  -1.318  H12  WDA  42  
WDA  H13  H13  H  0  1  N  N  N  8.158   3.692  -23.715  -2.212   0.642  -3.547  H13  WDA  43  
WDA  H14  H14  H  0  1  N  N  N  3.573   1.181  -25.449  -1.018   2.217   1.261  H14  WDA  44  
WDA  H15  H15  H  0  1  N  N  N  2.281  -2.216  -20.384   2.978  -0.470   1.512  H15  WDA  45  
WDA  H16  H16  H  0  1  N  N  N  5.625  -0.089  -21.185   2.683   1.555  -1.919  H16  WDA  46  
WDA  H17  H17  H  0  1  N  N  N  3.508  -1.626  -17.097   4.400  -1.909  -1.908  H17  WDA  47  
WDA  H18  H18  H  0  1  N  N  N  0.123   0.090  -18.688   6.865  -1.204   1.151  H18  WDA  48  
#   #
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
WDA  O29  C28  DOUB  N  N   1  
WDA  C01  N02  SING  N  N   2  
WDA  C10  N09  SING  N  N   3  
WDA  C10  C11  SING  N  N   4  
WDA  C28  N02  SING  N  N   5  
WDA  C28  C27  SING  N  N   6  
WDA  N02  C03  SING  N  N   7  
WDA  C12  C11  DOUB  Y  N   8  
WDA  C12  C13  SING  Y  N   9  
WDA  N09  C27  SING  Y  N  10  
WDA  N09  C08  SING  Y  N  11  
WDA  C27  C06  DOUB  Y  N  12  
WDA  C11  C26  SING  Y  N  13  
WDA  C03  O30  DOUB  N  N  14  
WDA  C03  N04  SING  N  N  15  
WDA  C08  N07  DOUB  Y  N  16  
WDA  C06  N04  SING  N  N  17  
WDA  C06  N07  SING  Y  N  18  
WDA  C13  C14  DOUB  Y  N  19  
WDA  N04  C05  SING  N  N  20  
WDA  C26  C25  DOUB  Y  N  21  
WDA  C14  C25  SING  Y  N  22  
WDA  C14  C15  SING  N  N  23  
WDA  C15  C16  SING  N  N  24  
WDA  O22  C21  DOUB  N  N  25  
WDA  C16  C21  SING  N  N  26  
WDA  C16  C17  SING  N  N  27  
WDA  C21  N20  SING  N  N  28  
WDA  O24  C17  DOUB  N  N  29  
WDA  C17  N18  SING  N  N  30  
WDA  N20  C19  SING  N  N  31  
WDA  N18  C19  SING  N  N  32  
WDA  C19  O23  DOUB  N  N  33  
WDA  C10  H1   SING  N  N  34  
WDA  C10  H2   SING  N  N  35  
WDA  C13  H3   SING  N  N  36  
WDA  C15  H4   SING  N  N  37  
WDA  C15  H5   SING  N  N  38  
WDA  C26  H6   SING  N  N  39  
WDA  C01  H7   SING  N  N  40  
WDA  C01  H8   SING  N  N  41  
WDA  C01  H9   SING  N  N  42  
WDA  C05  H10  SING  N  N  43  
WDA  C05  H11  SING  N  N  44  
WDA  C05  H12  SING  N  N  45  
WDA  C08  H13  SING  N  N  46  
WDA  C12  H14  SING  N  N  47  
WDA  C16  H15  SING  N  N  48  
WDA  C25  H16  SING  N  N  49  
WDA  N18  H17  SING  N  N  50  
WDA  N20  H18  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
WDA  SMILES            ACDLabs               12.01  "C(n2cnc1N(C(=O)N(C(c12)=O)C)C)c3ccc(cc3)CC4C(NC(=O)NC4=O)=O"  
WDA  InChI             InChI                 1.03   "InChI=1S/C19H18N6O5/c1-23-14-13(17(28)24(2)19(23)30)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(29)22-16(12)27/h3-6,9,12H,7-8H2,1-2H3,(H2,21,22,26,27,29)"  
WDA  InChIKey          InChI                 1.03   LTIPFOPSFABABS-UHFFFAOYSA-N  
WDA  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)NC4=O)cc3)c2C1=O"  
WDA  SMILES            CACTVS                3.385  "CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)NC4=O)cc3)c2C1=O"  
WDA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=O)C(=O)N(C1=O)C"  
WDA  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=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
WDA  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione"  
WDA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-[[4-[[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4,6-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
WDA  "Create component"  2020-10-16  RCSB  
WDA  "Initial release"   2021-03-10  RCSB  
##
