data_UDE
#

_chem_comp.id                                   UDE
_chem_comp.name                                 "3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H24 N8 O7 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "1-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-3-(3-sulfamoylphenyl)urea"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-10
_chem_comp.pdbx_modified_date                   2022-02-18
_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                       520.519
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UDE
_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       7NH6
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
UDE  N1   N1   N  0  1  N  N  N  -2.196  12.500  12.087  -5.400   1.216  -0.142  N1   UDE   1  
UDE  C7   C1   C  0  1  N  N  N  -0.384   4.616  11.546   1.325  -1.902  -0.548  C7   UDE   2  
UDE  C8   C2   C  0  1  N  N  N  -2.121   4.161  13.154   3.331  -1.017   0.515  C8   UDE   3  
UDE  N2   N2   N  0  1  Y  N  N   0.003   8.173  12.124  -2.196  -2.320   0.252  N2   UDE   4  
UDE  C9   C3   C  0  1  Y  N  N  -3.761   3.617  14.904   5.356  -0.245   1.497  C9   UDE   5  
UDE  O1   O1   O  0  1  N  N  N  -1.892  10.802  13.674  -5.242  -0.985  -1.056  O1   UDE   6  
UDE  C1   C4   C  0  1  N  N  N  -3.287  13.166  11.554  -6.384   0.947   0.736  C1   UDE   7  
UDE  O5   O2   O  0  1  N  N  N  -2.964   4.616  12.364   3.876  -1.026  -0.572  O5   UDE   8  
UDE  C5   C5   C  0  1  N  N  S  -0.326   9.580  12.400  -3.599  -1.915   0.375  C5   UDE   9  
UDE  C6   C6   C  0  1  Y  N  N  -0.016   6.056  11.705  -0.069  -2.310  -0.147  C6   UDE  10  
UDE  N3   N3   N  0  1  Y  N  N   1.262   7.720  12.303  -1.715  -3.474   0.555  N3   UDE  11  
UDE  C4   C7   C  0  1  N  N  N  -0.040   9.952  14.940  -5.120  -3.422  -0.961  C4   UDE  12  
UDE  O4   O3   O  0  1  N  N  N  -5.384   0.953  18.179   9.172   1.176  -1.277  O4   UDE  13  
UDE  C3   C8   C  0  1  N  N  S  -0.978   9.691  13.781  -4.338  -2.108  -0.968  C3   UDE  14  
UDE  O3   O4   O  0  1  N  N  N  -7.401   0.865  16.748   6.879   1.094  -2.269  O3   UDE  15  
UDE  C2   C9   C  0  1  N  N  R  -2.284  11.037  12.324  -4.492   0.147  -0.564  C2   UDE  16  
UDE  N4   N4   N  0  1  Y  N  N   1.251   6.434  12.031  -0.449  -3.501   0.328  N4   UDE  17  
UDE  O6   O5   O  0  1  N  N  N  -4.284  12.595  11.136  -6.508  -0.182   1.169  O6   UDE  18  
UDE  N    N5   N  0  1  N  N  N  -3.178  14.538  11.549  -7.232   1.910   1.141  N    UDE  19  
UDE  C17  C10  C  0  1  N  N  N  -1.084  13.189  12.534  -5.244   2.478  -0.648  C17  UDE  20  
UDE  C18  C11  C  0  1  N  N  N  -0.998  14.530  12.548  -6.081   3.463  -0.259  C18  UDE  21  
UDE  C19  C12  C  0  1  N  N  N   0.191  15.274  13.121  -5.924   4.859  -0.806  C19  UDE  22  
UDE  C    C13  C  0  1  N  N  N  -2.118  15.292  12.029  -7.108   3.168   0.669  C    UDE  23  
UDE  O    O6   O  0  1  N  N  N  -2.195  16.512  12.045  -7.876   4.039   1.034  O    UDE  24  
UDE  C16  C14  C  0  1  N  N  N  -1.362  10.198  11.450  -3.703  -0.397   0.647  C16  UDE  25  
UDE  O2   O7   O  0  1  N  N  N   1.247  10.424  14.549  -5.760  -3.602  -2.226  O2   UDE  26  
UDE  C15  C15  C  0  1  Y  N  N  -0.813   7.170  11.737  -1.185  -1.545  -0.205  C15  UDE  27  
UDE  N5   N6   N  0  1  N  N  N  -0.820   4.120  12.843   2.056  -1.435   0.633  N5   UDE  28  
UDE  N6   N7   N  0  1  N  N  N  -2.444   3.706  14.410   4.003  -0.588   1.601  N6   UDE  29  
UDE  C14  C16  C  0  1  Y  N  N  -4.139   2.438  15.550   5.835   0.354   0.339  C14  UDE  30  
UDE  C13  C17  C  0  1  Y  N  N  -5.445   2.323  16.026   7.170   0.691   0.239  C13  UDE  31  
UDE  S    S1   S  0  1  N  N  N  -5.971   0.852  16.866   7.779   1.452  -1.229  S    UDE  32  
UDE  N7   N8   N  0  1  N  N  N  -5.408  -0.443  16.110   7.634   3.090  -1.028  N7   UDE  33  
UDE  C12  C18  C  0  1  Y  N  N  -6.357   3.369  15.845   8.031   0.433   1.291  C12  UDE  34  
UDE  C11  C19  C  0  1  Y  N  N  -5.961   4.527  15.215   7.557  -0.164   2.444  C11  UDE  35  
UDE  C10  C20  C  0  1  Y  N  N  -4.671   4.656  14.734   6.222  -0.498   2.553  C10  UDE  36  
UDE  H1   H1   H  0  1  N  N  N  -1.200   4.517  10.815   1.843  -2.757  -0.982  H1   UDE  37  
UDE  H2   H2   H  0  1  N  N  N   0.489   4.043  11.201   1.271  -1.098  -1.283  H2   UDE  38  
UDE  H3   H3   H  0  1  N  N  N   0.589  10.191  12.382  -4.091  -2.481   1.166  H3   UDE  39  
UDE  H4   H4   H  0  1  N  N  N  -0.501  10.706  15.595  -4.436  -4.251  -0.780  H4   UDE  40  
UDE  H5   H5   H  0  1  N  N  N   0.091   9.013  15.498  -5.873  -3.394  -0.174  H5   UDE  41  
UDE  H6   H6   H  0  1  N  N  N  -1.539   8.766  13.980  -3.629  -2.090  -1.796  H6   UDE  42  
UDE  H7   H7   H  0  1  N  N  N  -3.321  10.705  12.167  -3.809   0.512  -1.332  H7   UDE  43  
UDE  H8   H8   H  0  1  N  N  N  -3.945  15.045  11.157  -7.936   1.699   1.774  H8   UDE  44  
UDE  H9   H9   H  0  1  N  N  N  -0.239  12.619  12.891  -4.454   2.685  -1.356  H9   UDE  45  
UDE  H10  H10  H  0  1  N  N  N   0.944  14.551  13.467  -6.520   4.963  -1.712  H10  UDE  46  
UDE  H11  H11  H  0  1  N  N  N   0.630  15.917  12.344  -6.264   5.580  -0.063  H11  UDE  47  
UDE  H12  H12  H  0  1  N  N  N  -0.138  15.894  13.968  -4.875   5.043  -1.037  H12  UDE  48  
UDE  H13  H13  H  0  1  N  N  N  -1.933   9.408  10.940  -4.247  -0.211   1.572  H13  UDE  49  
UDE  H14  H14  H  0  1  N  N  N  -0.864  10.832  10.701  -2.710   0.052   0.689  H14  UDE  50  
UDE  H15  H15  H  0  1  N  N  N   1.781  10.566  15.322  -6.276  -4.417  -2.294  H15  UDE  51  
UDE  H16  H16  H  0  1  N  N  N  -1.866   7.232  11.503  -1.253  -0.521  -0.541  H16  UDE  52  
UDE  H17  H17  H  0  1  N  N  N  -0.155   3.753  13.494   1.621  -1.428   1.500  H17  UDE  53  
UDE  H18  H18  H  0  1  N  N  N  -1.698   3.420  15.011   3.550  -0.517   2.455  H18  UDE  54  
UDE  H19  H19  H  0  1  N  N  N  -3.433   1.631  15.679   5.164   0.556  -0.482  H19  UDE  55  
UDE  H20  H20  H  0  1  N  N  N  -5.709  -1.267  16.590   7.087   3.607  -1.641  H20  UDE  56  
UDE  H21  H21  H  0  1  N  N  N  -5.755  -0.458  15.172   8.095   3.532  -0.299  H21  UDE  57  
UDE  H22  H22  H  0  1  N  N  N  -7.372   3.268  16.200   9.075   0.697   1.210  H22  UDE  58  
UDE  H23  H23  H  0  1  N  N  N  -6.662   5.340  15.096   8.232  -0.365   3.263  H23  UDE  59  
UDE  H24  H24  H  0  1  N  N  N  -4.370   5.561  14.227   5.852  -0.964   3.454  H24  UDE  60  
#   #
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
UDE  O6   C1   DOUB  N  N   1  
UDE  C16  C2   SING  N  N   2  
UDE  C16  C5   SING  N  N   3  
UDE  C7   C6   SING  N  N   4  
UDE  C7   N5   SING  N  N   5  
UDE  N    C1   SING  N  N   6  
UDE  N    C    SING  N  N   7  
UDE  C1   N1   SING  N  N   8  
UDE  C6   C15  DOUB  Y  N   9  
UDE  C6   N4   SING  Y  N  10  
UDE  C15  N2   SING  Y  N  11  
UDE  C    O    DOUB  N  N  12  
UDE  C    C18  SING  N  N  13  
UDE  N4   N3   DOUB  Y  N  14  
UDE  N1   C2   SING  N  N  15  
UDE  N1   C17  SING  N  N  16  
UDE  N2   N3   SING  Y  N  17  
UDE  N2   C5   SING  N  N  18  
UDE  C2   O1   SING  N  N  19  
UDE  O5   C8   DOUB  N  N  20  
UDE  C5   C3   SING  N  N  21  
UDE  C17  C18  DOUB  N  N  22  
UDE  C18  C19  SING  N  N  23  
UDE  N5   C8   SING  N  N  24  
UDE  C8   N6   SING  N  N  25  
UDE  O1   C3   SING  N  N  26  
UDE  C3   C4   SING  N  N  27  
UDE  N6   C9   SING  N  N  28  
UDE  O2   C4   SING  N  N  29  
UDE  C10  C9   DOUB  Y  N  30  
UDE  C10  C11  SING  Y  N  31  
UDE  C9   C14  SING  Y  N  32  
UDE  C11  C12  DOUB  Y  N  33  
UDE  C14  C13  DOUB  Y  N  34  
UDE  C12  C13  SING  Y  N  35  
UDE  C13  S    SING  N  N  36  
UDE  N7   S    SING  N  N  37  
UDE  O3   S    DOUB  N  N  38  
UDE  S    O4   DOUB  N  N  39  
UDE  C7   H1   SING  N  N  40  
UDE  C7   H2   SING  N  N  41  
UDE  C5   H3   SING  N  N  42  
UDE  C4   H4   SING  N  N  43  
UDE  C4   H5   SING  N  N  44  
UDE  C3   H6   SING  N  N  45  
UDE  C2   H7   SING  N  N  46  
UDE  N    H8   SING  N  N  47  
UDE  C17  H9   SING  N  N  48  
UDE  C19  H10  SING  N  N  49  
UDE  C19  H11  SING  N  N  50  
UDE  C19  H12  SING  N  N  51  
UDE  C16  H13  SING  N  N  52  
UDE  C16  H14  SING  N  N  53  
UDE  O2   H15  SING  N  N  54  
UDE  C15  H16  SING  N  N  55  
UDE  N5   H17  SING  N  N  56  
UDE  N6   H18  SING  N  N  57  
UDE  C14  H19  SING  N  N  58  
UDE  N7   H20  SING  N  N  59  
UDE  N7   H21  SING  N  N  60  
UDE  C12  H22  SING  N  N  61  
UDE  C11  H23  SING  N  N  62  
UDE  C10  H24  SING  N  N  63  
#   #
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
UDE  InChI             InChI                 1.03   "InChI=1S/C20H24N8O7S/c1-11-8-27(20(32)24-18(11)30)17-6-15(16(10-29)35-17)28-9-13(25-26-28)7-22-19(31)23-12-3-2-4-14(5-12)36(21,33)34/h2-5,8-9,15-17,29H,6-7,10H2,1H3,(H2,21,33,34)(H2,22,23,31)(H,24,30,32)/t15-,16+,17+/m0/s1"  
UDE  InChIKey          InChI                 1.03   JDLXXAQKDPZINZ-GVDBMIGSSA-N  
UDE  SMILES_CANONICAL  CACTVS                3.385  "CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3cc(CNC(=O)Nc4cccc(c4)[S](N)(=O)=O)nn3)C(=O)NC1=O"  
UDE  SMILES            CACTVS                3.385  "CC1=CN([CH]2C[CH]([CH](CO)O2)n3cc(CNC(=O)Nc4cccc(c4)[S](N)(=O)=O)nn3)C(=O)NC1=O"  
UDE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)n3cc(nn3)CNC(=O)Nc4cccc(c4)S(=O)(=O)N"  
UDE  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)n3cc(nn3)CNC(=O)Nc4cccc(c4)S(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          UDE
_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-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-3-(3-sulfamoylphenyl)urea"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UDE
_pdbx_chem_comp_synonyms.name        "1-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-3-(3-sulfamoylphenyl)urea"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UDE  "Create component"  2021-02-10  PDBE  
UDE  "Initial release"   2022-02-23  RCSB  
##
