data_YSU
#

_chem_comp.id                                   YSU
_chem_comp.name                                 "[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H22 N4 O10 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-10
_chem_comp.pdbx_modified_date                   2019-04-12
_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                       486.453
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YSU
_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       6HB6
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
YSU  N      N1   N  0  1  N  N  N  -51.662   3.124  -42.240   2.630   0.849   1.329  N      YSU   1  
YSU  CA     C1   C  0  1  N  N  S  -52.396   2.760  -43.452   2.766  -0.314   0.442  CA     YSU   2  
YSU  CB     C2   C  0  1  N  N  N  -52.460   1.235  -43.564   4.185  -0.875   0.550  CB     YSU   3  
YSU  CG     C3   C  0  1  Y  N  N  -51.109   0.569  -43.583   5.168   0.141   0.029  CG     YSU   4  
YSU  CD2    C4   C  0  1  Y  N  N  -50.186   0.862  -44.582   5.514   0.144  -1.310  CD2    YSU   5  
YSU  CE2    C5   C  0  1  Y  N  N  -48.959   0.223  -44.628   6.415   1.074  -1.790  CE2    YSU   6  
YSU  CZ     C6   C  0  1  Y  N  N  -48.625  -0.704  -43.652   6.973   2.007  -0.928  CZ     YSU   7  
YSU  OH     O1   O  0  1  N  N  N  -47.396  -1.304  -43.680   7.859   2.924  -1.398  OH     YSU   8  
YSU  CE1    C7   C  0  1  Y  N  N  -49.534  -1.001  -42.642   6.624   2.002   0.415  CE1    YSU   9  
YSU  CD1    C8   C  0  1  Y  N  N  -50.767  -0.371  -42.617   5.719   1.073   0.889  CD1    YSU  10  
YSU  C      C9   C  0  1  N  N  N  -53.844   3.113  -43.175   1.774  -1.373   0.847  C      YSU  11  
YSU  O      O2   O  0  1  N  N  N  -54.379   3.292  -42.088   1.292  -1.359   1.959  O      YSU  12  
YSU  NAT    N2   N  0  1  N  N  N  -54.606   3.140  -44.318   1.423  -2.338  -0.027  NAT    YSU  13  
YSU  SBI    S1   S  0  1  N  N  N  -56.177   3.339  -44.487   0.333  -3.502   0.418  SBI    YSU  14  
YSU  OAD    O3   O  0  1  N  N  N  -56.732   4.417  -43.748   0.151  -4.337  -0.717  OAD    YSU  15  
YSU  OAE    O4   O  0  1  N  N  N  -56.641   2.009  -44.302   0.762  -3.991   1.682  OAE    YSU  16  
YSU  "O5'"  O5   O  0  1  N  N  N  -56.342   3.671  -46.035  -0.998  -2.805   0.657  "O5'"  YSU  17  
YSU  "C5'"  C10  C  0  1  N  N  N  -55.695   2.796  -46.998  -1.674  -2.417  -0.540  "C5'"  YSU  18  
YSU  "C4'"  C11  C  0  1  N  N  R  -55.072   3.681  -48.052  -2.993  -1.730  -0.182  "C4'"  YSU  19  
YSU  "O4'"  O6   O  0  1  N  N  N  -56.084   4.500  -48.681  -2.741  -0.443   0.424  "O4'"  YSU  20  
YSU  "C1'"  C12  C  0  1  N  N  R  -55.678   5.855  -48.659  -3.969   0.300   0.263  "C1'"  YSU  21  
YSU  "C2'"  C13  C  0  1  N  N  R  -54.717   5.977  -47.474  -4.457  -0.046  -1.161  "C2'"  YSU  22  
YSU  "O2'"  O7   O  0  1  N  N  N  -53.834   7.066  -47.674  -5.881  -0.156  -1.191  "O2'"  YSU  23  
YSU  "C3'"  C14  C  0  1  N  N  S  -53.982   4.642  -47.561  -3.800  -1.413  -1.461  "C3'"  YSU  24  
YSU  "O3'"  O8   O  0  1  N  N  N  -52.924   4.703  -48.510  -4.798  -2.410  -1.683  "O3'"  YSU  25  
YSU  N1     N3   N  0  1  N  N  N  -56.879   6.703  -48.518  -3.714   1.738   0.379  N1     YSU  26  
YSU  C6     C15  C  0  1  N  N  N  -57.748   6.532  -47.452  -4.435   2.485   1.270  C6     YSU  27  
YSU  C5     C16  C  0  1  N  N  N  -58.872   7.266  -47.311  -4.199   3.810   1.377  C5     YSU  28  
YSU  C4     C17  C  0  1  N  N  N  -59.184   8.276  -48.277  -3.205   4.401   0.559  C4     YSU  29  
YSU  O4     O9   O  0  1  N  N  N  -60.165   9.043  -48.228  -2.975   5.594   0.638  O4     YSU  30  
YSU  N3     N4   N  0  1  N  N  N  -58.268   8.394  -49.316  -2.517   3.631  -0.306  N3     YSU  31  
YSU  C2     C18  C  0  1  N  N  N  -57.117   7.656  -49.492  -2.769   2.311  -0.389  C2     YSU  32  
YSU  O2     O10  O  0  1  N  N  N  -56.399   7.796  -50.477  -2.139   1.629  -1.174  O2     YSU  33  
YSU  H1     H1   H  0  1  N  N  N  -51.618   4.120  -42.163   1.722   1.277   1.228  H1     YSU  34  
YSU  H2     H2   H  0  1  N  N  N  -52.131   2.748  -41.441   2.804   0.593   2.289  H2     YSU  35  
YSU  H4     H4   H  0  1  N  N  N  -52.007   3.235  -44.365   2.573  -0.010  -0.587  H4     YSU  36  
YSU  H5     H5   H  0  1  N  N  N  -52.987   0.978  -44.495   4.410  -1.096   1.593  H5     YSU  37  
YSU  H6     H6   H  0  1  N  N  N  -53.025   0.848  -42.704   4.260  -1.789  -0.040  H6     YSU  38  
YSU  H7     H7   H  0  1  N  N  N  -50.431   1.599  -45.333   5.079  -0.582  -1.981  H7     YSU  39  
YSU  H8     H8   H  0  1  N  N  N  -48.263   0.446  -45.423   6.685   1.076  -2.836  H8     YSU  40  
YSU  H9     H9   H  0  1  N  N  N  -47.321  -1.908  -42.951   7.451   3.745  -1.704  H9     YSU  41  
YSU  H10    H10  H  0  1  N  N  N  -49.279  -1.721  -41.879   7.058   2.727   1.088  H10    YSU  42  
YSU  H11    H11  H  0  1  N  N  N  -51.473  -0.613  -41.836   5.444   1.071   1.934  H11    YSU  43  
YSU  H12    H12  H  0  1  N  N  N  -54.099   3.016  -45.171   1.809  -2.349  -0.917  H12    YSU  44  
YSU  H13    H13  H  0  1  N  N  N  -56.437   2.126  -47.458  -1.046  -1.727  -1.104  H13    YSU  45  
YSU  H14    H14  H  0  1  N  N  N  -54.918   2.197  -46.501  -1.878  -3.300  -1.146  H14    YSU  46  
YSU  H15    H15  H  0  1  N  N  N  -54.621   3.030  -48.815  -3.578  -2.359   0.489  H15    YSU  47  
YSU  H16    H16  H  0  1  N  N  N  -55.143   6.116  -49.584  -4.704  -0.015   1.004  H16    YSU  48  
YSU  H17    H17  H  0  1  N  N  N  -55.273   6.055  -46.528  -4.117   0.705  -1.875  H17    YSU  49  
YSU  H18    H18  H  0  1  N  N  N  -53.242   7.134  -46.934  -6.241  -0.372  -2.062  H18    YSU  50  
YSU  H19    H19  H  0  1  N  N  N  -53.625   4.336  -46.567  -3.136  -1.337  -2.322  H19    YSU  51  
YSU  H20    H20  H  0  1  N  N  N  -52.253   5.300  -48.199  -5.335  -2.261  -2.474  H20    YSU  52  
YSU  H21    H21  H  0  1  N  N  N  -57.518   5.785  -46.707  -5.189   2.017   1.885  H21    YSU  53  
YSU  H22    H22  H  0  1  N  N  N  -59.532   7.092  -46.474  -4.761   4.412   2.076  H22    YSU  54  
YSU  H23    H23  H  0  1  N  N  N  -58.465   9.088  -50.009  -1.834   4.028  -0.869  H23    YSU  55  
#   #
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
YSU  O2     C2     DOUB  N  N   1  
YSU  C2     N3     SING  N  N   2  
YSU  C2     N1     SING  N  N   3  
YSU  N3     C4     SING  N  N   4  
YSU  "O4'"  "C1'"  SING  N  N   5  
YSU  "O4'"  "C4'"  SING  N  N   6  
YSU  "C1'"  N1     SING  N  N   7  
YSU  "C1'"  "C2'"  SING  N  N   8  
YSU  N1     C6     SING  N  N   9  
YSU  "O3'"  "C3'"  SING  N  N  10  
YSU  C4     O4     DOUB  N  N  11  
YSU  C4     C5     SING  N  N  12  
YSU  "C4'"  "C3'"  SING  N  N  13  
YSU  "C4'"  "C5'"  SING  N  N  14  
YSU  "O2'"  "C2'"  SING  N  N  15  
YSU  "C3'"  "C2'"  SING  N  N  16  
YSU  C6     C5     DOUB  N  N  17  
YSU  "C5'"  "O5'"  SING  N  N  18  
YSU  "O5'"  SBI    SING  N  N  19  
YSU  CE2    CD2    DOUB  Y  N  20  
YSU  CE2    CZ     SING  Y  N  21  
YSU  CD2    CG     SING  Y  N  22  
YSU  SBI    NAT    SING  N  N  23  
YSU  SBI    OAE    DOUB  N  N  24  
YSU  SBI    OAD    DOUB  N  N  25  
YSU  NAT    C      SING  N  N  26  
YSU  OH     CZ     SING  N  N  27  
YSU  CZ     CE1    DOUB  Y  N  28  
YSU  CG     CB     SING  N  N  29  
YSU  CG     CD1    DOUB  Y  N  30  
YSU  CB     CA     SING  N  N  31  
YSU  CA     C      SING  N  N  32  
YSU  CA     N      SING  N  N  33  
YSU  C      O      DOUB  N  N  34  
YSU  CE1    CD1    SING  Y  N  35  
YSU  N      H1     SING  N  N  36  
YSU  N      H2     SING  N  N  37  
YSU  CA     H4     SING  N  N  38  
YSU  CB     H5     SING  N  N  39  
YSU  CB     H6     SING  N  N  40  
YSU  CD2    H7     SING  N  N  41  
YSU  CE2    H8     SING  N  N  42  
YSU  OH     H9     SING  N  N  43  
YSU  CE1    H10    SING  N  N  44  
YSU  CD1    H11    SING  N  N  45  
YSU  NAT    H12    SING  N  N  46  
YSU  "C5'"  H13    SING  N  N  47  
YSU  "C5'"  H14    SING  N  N  48  
YSU  "C4'"  H15    SING  N  N  49  
YSU  "C1'"  H16    SING  N  N  50  
YSU  "C2'"  H17    SING  N  N  51  
YSU  "O2'"  H18    SING  N  N  52  
YSU  "C3'"  H19    SING  N  N  53  
YSU  "O3'"  H20    SING  N  N  54  
YSU  C6     H21    SING  N  N  55  
YSU  C5     H22    SING  N  N  56  
YSU  N3     H23    SING  N  N  57  
#   #
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
YSU  InChI             InChI                 1.03   "InChI=1S/C18H22N4O10S/c19-11(7-9-1-3-10(23)4-2-9)16(27)21-33(29,30)31-8-12-14(25)15(26)17(32-12)22-6-5-13(24)20-18(22)28/h1-6,11-12,14-15,17,23,25-26H,7-8,19H2,(H,21,27)(H,20,24,28)/t11-,12+,14+,15+,17+/m0/s1"  
YSU  InChIKey          InChI                 1.03   WEMPOZWVESAOCV-LMWHNAIISA-N  
YSU  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O"  
YSU  SMILES            CACTVS                3.385  "N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O"  
YSU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N)O"  
YSU  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)N)O"  
#
_pdbx_chem_comp_identifier.comp_id          YSU
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YSU  "Create component"  2018-08-10  EBI   
YSU  "Initial release"   2019-04-17  RCSB  
##
