data_WTD
#

_chem_comp.id                                   WTD
_chem_comp.name                                 "2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H17 F2 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-10
_chem_comp.pdbx_modified_date                   2021-11-05
_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                       417.363
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WTD
_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       7KNR
_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
WTD  C01  C1   C  0  1  N  N  N  -34.893   3.448  12.786  -6.351   0.725   2.888  C01  WTD   1  
WTD  C03  C2   C  0  1  Y  N  N  -32.824   4.130  11.848  -6.328   0.589   0.514  C03  WTD   2  
WTD  C04  C3   C  0  1  Y  N  N  -31.644   3.511  12.246  -4.947   0.684   0.578  C04  WTD   3  
WTD  C05  C4   C  0  1  Y  N  N  -30.632   3.275  11.323  -4.199   0.666  -0.585  C05  WTD   4  
WTD  C06  C5   C  0  1  N  N  N  -29.336   2.593  11.758  -2.697   0.769  -0.514  C06  WTD   5  
WTD  C07  C6   C  0  1  N  N  N  -28.888   3.058  13.141  -2.094  -0.633  -0.407  C07  WTD   6  
WTD  C09  C7   C  0  1  N  N  N  -29.682   2.408  15.490   0.114  -1.649  -0.239  C09  WTD   7  
WTD  C11  C8   C  0  1  N  N  N  -29.665   3.842  16.024   1.575  -1.545  -0.057  C11  WTD   8  
WTD  C12  C9   C  0  1  N  N  N  -28.981   4.185  17.304   2.331  -2.665   0.152  C12  WTD   9  
WTD  C14  C10  C  0  1  N  N  N  -28.969   5.586  17.816   3.785  -2.498   0.327  C14  WTD  10  
WTD  C17  C11  C  0  1  N  N  N  -30.306   6.277  15.810   3.542  -0.213   0.072  C17  WTD  11  
WTD  C19  C12  C  0  1  Y  N  N  -31.002   7.372  15.038   4.165   1.124   0.024  C19  WTD  12  
WTD  C20  C13  C  0  1  Y  N  N  -30.242   8.260  14.303   4.310   1.875   1.196  C20  WTD  13  
WTD  C22  C14  C  0  1  Y  N  N  -30.881   9.267  13.594   4.900   3.123   1.143  C22  WTD  14  
WTD  C23  C15  C  0  1  Y  N  N  -32.266   9.364  13.639   5.346   3.631  -0.064  C23  WTD  15  
WTD  C24  C16  C  0  1  Y  N  N  -33.016   8.462  14.386   5.207   2.895  -1.227  C24  WTD  16  
WTD  C25  C17  C  0  1  Y  N  N  -32.380   7.455  15.095   4.619   1.645  -1.192  C25  WTD  17  
WTD  C27  C18  C  0  1  Y  N  N  -30.798   3.658  10.001  -4.825   0.553  -1.812  C27  WTD  18  
WTD  C28  C19  C  0  1  Y  N  N  -31.970   4.275   9.602  -6.203   0.458  -1.882  C28  WTD  19  
WTD  C29  C20  C  0  1  Y  N  N  -32.981   4.513  10.522  -6.958   0.470  -0.721  C29  WTD  20  
WTD  F21  F1   F  0  1  N  N  N  -28.878   8.123  14.292   3.875   1.381   2.376  F21  WTD  21  
WTD  F26  F2   F  0  1  N  N  N  -33.081   6.545  15.844   4.489   0.926  -2.328  F26  WTD  22  
WTD  N08  N1   N  0  1  N  N  N  -29.312   2.080  14.124  -0.634  -0.533  -0.338  N08  WTD  23  
WTD  N16  N2   N  0  1  N  N  N  -29.629   6.627  17.073   4.307  -1.266   0.276  N16  WTD  24  
WTD  N18  N3   N  0  1  N  N  N  -30.330   4.893  15.288   2.200  -0.317  -0.100  N18  WTD  25  
WTD  O02  O1   O  0  1  N  N  N  -33.844   4.377  12.782  -7.065   0.606   1.657  O02  WTD  26  
WTD  O10  O2   O  0  1  N  N  N  -30.015   1.524  16.201  -0.414  -2.742  -0.300  O10  WTD  27  
WTD  O13  O3   O  0  1  N  N  N  -28.334   3.189  18.037   1.760  -3.894   0.197  O13  WTD  28  
WTD  O15  O4   O  0  1  N  N  N  -28.424   5.863  18.828   4.502  -3.467   0.516  O15  WTD  29  
WTD  O30  O5   O  0  1  N  N  N  -34.165   5.138  10.110  -8.313   0.376  -0.788  O30  WTD  30  
WTD  H1   H1   H  0  1  N  N  N  -35.633   3.733  13.549  -5.667  -0.117   2.994  H1   WTD  31  
WTD  H2   H2   H  0  1  N  N  N  -35.374   3.434  11.797  -5.784   1.656   2.891  H2   WTD  32  
WTD  H3   H3   H  0  1  N  N  N  -34.496   2.448  13.015  -7.056   0.727   3.719  H3   WTD  33  
WTD  H4   H4   H  0  1  N  N  N  -31.514   3.213  13.276  -4.455   0.772   1.535  H4   WTD  34  
WTD  H5   H5   H  0  1  N  N  N  -29.497   1.505  11.783  -2.324   1.258  -1.414  H5   WTD  35  
WTD  H6   H6   H  0  1  N  N  N  -28.547   2.830  11.029  -2.414   1.354   0.361  H6   WTD  36  
WTD  H7   H7   H  0  1  N  N  N  -27.792   3.152  13.162  -2.468  -1.121   0.493  H7   WTD  37  
WTD  H8   H8   H  0  1  N  N  N  -29.344   4.033  13.369  -2.377  -1.218  -1.282  H8   WTD  38  
WTD  H9   H9   H  0  1  N  N  N  -30.305   9.971  13.011   5.014   3.704   2.046  H9   WTD  39  
WTD  H10  H10  H  0  1  N  N  N  -32.765  10.148  13.088   5.806   4.608  -0.098  H10  WTD  40  
WTD  H11  H11  H  0  1  N  N  N  -34.092   8.546  14.414   5.558   3.299  -2.165  H11  WTD  41  
WTD  H12  H12  H  0  1  N  N  N  -30.012   3.475   9.283  -4.238   0.540  -2.718  H12  WTD  42  
WTD  H13  H13  H  0  1  N  N  N  -32.098   4.572   8.572  -6.690   0.370  -2.842  H13  WTD  43  
WTD  H14  H14  H  0  1  N  N  N  -29.352   1.121  13.844  -0.206   0.338  -0.363  H14  WTD  44  
WTD  H15  H15  H  0  1  N  N  N  -30.803   4.686  14.432   1.673   0.483  -0.247  H15  WTD  45  
WTD  H16  H16  H  0  1  N  N  N  -27.948   3.570  18.817   2.388  -4.614   0.349  H16  WTD  46  
WTD  H17  H17  H  0  1  N  N  N  -34.751   5.227  10.852  -8.646  -0.531  -0.761  H17  WTD  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
WTD  C28  C27  DOUB  Y  N   1  
WTD  C28  C29  SING  Y  N   2  
WTD  C27  C05  SING  Y  N   3  
WTD  O30  C29  SING  N  N   4  
WTD  C29  C03  DOUB  Y  N   5  
WTD  C05  C06  SING  N  N   6  
WTD  C05  C04  DOUB  Y  N   7  
WTD  C06  C07  SING  N  N   8  
WTD  C03  C04  SING  Y  N   9  
WTD  C03  O02  SING  N  N  10  
WTD  O02  C01  SING  N  N  11  
WTD  C07  N08  SING  N  N  12  
WTD  C22  C23  DOUB  Y  N  13  
WTD  C22  C20  SING  Y  N  14  
WTD  C23  C24  SING  Y  N  15  
WTD  N08  C09  SING  N  N  16  
WTD  F21  C20  SING  N  N  17  
WTD  C20  C19  DOUB  Y  N  18  
WTD  C24  C25  DOUB  Y  N  19  
WTD  C19  C25  SING  Y  N  20  
WTD  C19  C17  SING  N  N  21  
WTD  C25  F26  SING  N  N  22  
WTD  N18  C17  SING  N  N  23  
WTD  N18  C11  SING  N  N  24  
WTD  C09  C11  SING  N  N  25  
WTD  C09  O10  DOUB  N  N  26  
WTD  C17  N16  DOUB  N  N  27  
WTD  C11  C12  DOUB  N  N  28  
WTD  N16  C14  SING  N  N  29  
WTD  C12  C14  SING  N  N  30  
WTD  C12  O13  SING  N  N  31  
WTD  C14  O15  DOUB  N  N  32  
WTD  C01  H1   SING  N  N  33  
WTD  C01  H2   SING  N  N  34  
WTD  C01  H3   SING  N  N  35  
WTD  C04  H4   SING  N  N  36  
WTD  C06  H5   SING  N  N  37  
WTD  C06  H6   SING  N  N  38  
WTD  C07  H7   SING  N  N  39  
WTD  C07  H8   SING  N  N  40  
WTD  C22  H9   SING  N  N  41  
WTD  C23  H10  SING  N  N  42  
WTD  C24  H11  SING  N  N  43  
WTD  C27  H12  SING  N  N  44  
WTD  C28  H13  SING  N  N  45  
WTD  N08  H14  SING  N  N  46  
WTD  N18  H15  SING  N  N  47  
WTD  O13  H16  SING  N  N  48  
WTD  O30  H17  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
WTD  SMILES            ACDLabs               12.01  "COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N2)O)=O)ccc3O"  
WTD  InChI             InChI                 1.03   "InChI=1S/C20H17F2N3O5/c1-30-14-9-10(5-6-13(14)26)7-8-23-19(28)16-17(27)20(29)25-18(24-16)15-11(21)3-2-4-12(15)22/h2-6,9,26-27H,7-8H2,1H3,(H,23,28)(H,24,25,29)"  
WTD  InChIKey          InChI                 1.03   YORHGKVJYLNOPJ-UHFFFAOYSA-N  
WTD  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O"  
WTD  SMILES            CACTVS                3.385  "COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O"  
WTD  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3c(cccc3F)F)O"  
WTD  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3c(cccc3F)F)O"  
#   #
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
WTD  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide"  
WTD  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[2,6-bis(fluoranyl)phenyl]-~{N}-[2-(3-methoxy-4-oxidanyl-phenyl)ethyl]-5-oxidanyl-4-oxidanylidene-1~{H}-pyrimidine-6-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WTD  "Create component"  2020-11-10  RCSB  
WTD  "Initial release"   2021-11-10  RCSB  
##
