data_QTW
#

_chem_comp.id                                   QTW
_chem_comp.name                                 "[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[(~{E})-phenylcarbonyliminomethyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H38 N6 O8 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-10
_chem_comp.pdbx_modified_date                   2020-11-27
_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                       582.670
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QTW
_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       7A0P
_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
QTW  CG   C1   C  0  1  N  N  N   -0.623    1.487  -30.533  -2.027   5.766   0.505  CG   QTW   1  
QTW  CB   C2   C  0  1  N  N  N   -1.516    0.407  -29.933  -3.147   4.873  -0.032  CB   QTW   2  
QTW  CA   C3   C  0  1  N  N  S   -1.103   -0.192  -28.586  -2.650   3.428  -0.118  CA   QTW   3  
QTW  C    C4   C  0  1  N  N  N   -2.283   -1.036  -28.072  -3.789   2.529  -0.522  C    QTW   4  
QTW  O    O1   O  0  1  N  N  N   -3.349   -0.523  -27.741  -3.895   2.164  -1.674  O    QTW   5  
QTW  N    N1   N  0  1  N  N  N    0.095   -1.047  -28.621  -1.576   3.338  -1.116  N    QTW   6  
QTW  CD1  C5   C  0  1  N  N  N   -1.046    1.815  -31.956  -2.473   7.229   0.456  CD1  QTW   7  
QTW  CD2  C6   C  0  1  N  N  N   -0.637    2.740  -29.671  -1.714   5.377   1.952  CD2  QTW   8  
QTW  C1   C7   C  0  1  N  N  N   -7.019   -4.405  -29.253  -2.512  -3.160  -1.302  C1   QTW   9  
QTW  C13  C8   C  0  1  Y  N  N  -11.346   -5.416  -25.010   4.155  -1.205  -1.013  C13  QTW  10  
QTW  C14  C9   C  0  1  Y  N  N  -10.319   -4.521  -25.074   3.084  -0.994  -0.213  C14  QTW  11  
QTW  C15  C10  C  0  1  N  N  N  -11.394   -6.789  -24.420   5.144  -0.172  -1.488  C15  QTW  12  
QTW  C17  C11  C  0  1  N  N  N  -10.371   -8.447  -22.977   7.325   0.690  -0.825  C17  QTW  13  
QTW  C18  C12  C  0  1  Y  N  N   -9.437   -8.725  -21.843   8.497   0.701   0.076  C18  QTW  14  
QTW  C19  C13  C  0  1  Y  N  N   -8.701   -7.695  -21.268   8.552  -0.172   1.164  C19  QTW  15  
QTW  C2   C14  C  0  1  N  N  R   -7.751   -3.094  -29.055  -2.066  -4.116  -0.193  C2   QTW  16  
QTW  C20  C15  C  0  1  Y  N  N   -7.862   -7.947  -20.196   9.649  -0.156   2.001  C20  QTW  17  
QTW  C21  C16  C  0  1  Y  N  N   -7.748   -9.223  -19.688  10.691   0.723   1.765  C21  QTW  18  
QTW  C22  C17  C  0  1  Y  N  N   -8.471  -10.251  -20.251  10.642   1.590   0.689  C22  QTW  19  
QTW  C23  C18  C  0  1  Y  N  N   -9.311  -10.009  -21.324   9.554   1.581  -0.160  C23  QTW  20  
QTW  C3   C19  C  0  1  N  N  S   -6.740   -1.947  -29.088  -3.279  -4.498   0.660  C3   QTW  21  
QTW  C4   C20  C  0  1  N  N  S   -5.848   -1.980  -30.323  -3.920  -3.223   1.216  C4   QTW  22  
QTW  C5   C21  C  0  1  N  N  R   -5.310   -3.385  -30.588  -4.295  -2.301   0.053  C5   QTW  23  
QTW  C6   C22  C  0  1  N  N  N   -4.083   -3.757  -29.779  -4.882  -0.999   0.602  C6   QTW  24  
QTW  C7   C23  C  0  1  N  N  N   -8.475   -3.186  -27.708  -1.019  -3.428   0.686  C7   QTW  25  
QTW  C8   C24  C  0  1  N  N  N   -9.618   -2.203  -27.490   0.239  -3.151  -0.141  C8   QTW  26  
QTW  C9   C25  C  0  1  N  N  N  -10.150   -2.207  -26.066   1.285  -2.463   0.738  C9   QTW  27  
QTW  N10  N2   N  0  1  Y  N  N  -10.821   -3.458  -25.721   2.489  -2.199  -0.053  N10  QTW  28  
QTW  N11  N3   N  0  1  Y  N  N  -12.106   -3.663  -26.052   3.163  -3.072  -0.716  N11  QTW  29  
QTW  N12  N4   N  0  1  Y  N  N  -12.426   -4.859  -25.616   4.166  -2.513  -1.296  N12  QTW  30  
QTW  N16  N5   N  0  1  N  N  N  -10.468   -7.177  -23.379   6.305  -0.161  -0.595  N16  QTW  31  
QTW  N3S  N6   N  0  1  N  N  N   -2.110   -2.446  -27.973  -4.692   2.129   0.396  N3S  QTW  32  
QTW  O17  O2   O  0  1  N  N  N  -11.013   -9.352  -23.504   7.281   1.448  -1.775  O17  QTW  33  
QTW  O1S  O3   O  0  1  N  N  N   -3.656   -2.978  -26.148  -6.686   0.876   1.133  O1S  QTW  34  
QTW  O2S  O4   O  0  1  N  N  N   -2.552   -4.811  -27.390  -6.517   1.718  -1.214  O2S  QTW  35  
QTW  O3   O5   O  0  1  N  N  N   -7.418   -0.696  -29.033  -4.228  -5.199  -0.146  O3   QTW  36  
QTW  O4   O6   O  0  1  N  N  N   -6.582   -1.543  -31.461  -5.095  -3.563   1.955  O4   QTW  37  
QTW  O5   O7   O  0  1  N  N  N   -6.276   -4.436  -30.478  -3.128  -2.010  -0.718  O5   QTW  38  
QTW  O6   O8   O  0  1  N  N  N   -4.360   -3.548  -28.358  -5.337  -0.187  -0.482  O6   QTW  39  
QTW  S    S1   S  0  1  N  N  N   -3.121   -3.510  -27.351  -5.943   1.140  -0.049  S    QTW  40  
QTW  H1   H1   H  0  1  N  N  N    0.407    1.102  -30.562  -1.134   5.638  -0.106  H1   QTW  41  
QTW  H2   H2   H  0  1  N  N  N   -2.518    0.843  -29.805  -4.005   4.923   0.638  H2   QTW  42  
QTW  H3   H3   H  0  1  N  N  N   -1.565   -0.419  -30.658  -3.440   5.215  -1.025  H3   QTW  43  
QTW  H4   H4   H  0  1  N  N  N   -0.936    0.633  -27.878  -2.270   3.117   0.855  H4   QTW  44  
QTW  H5   H5   H  0  1  N  N  N    0.287   -1.391  -27.702  -1.874   3.717  -2.002  H5   QTW  45  
QTW  H6   H6   H  0  1  N  N  N   -0.063   -1.817  -29.239  -0.739   3.796  -0.789  H6   QTW  46  
QTW  H8   H8   H  0  1  N  N  N   -0.387    2.595  -32.364  -3.363   7.358   1.072  H8   QTW  47  
QTW  H9   H9   H  0  1  N  N  N   -0.973    0.911  -32.578  -1.674   7.866   0.834  H9   QTW  48  
QTW  H10  H10  H  0  1  N  N  N   -2.085    2.176  -31.955  -2.701   7.505  -0.574  H10  QTW  49  
QTW  H11  H11  H  0  1  N  N  N   -0.329    2.484  -28.646  -1.397   4.335   1.987  H11  QTW  50  
QTW  H12  H12  H  0  1  N  N  N    0.060    3.481  -30.089  -0.917   6.013   2.335  H12  QTW  51  
QTW  H13  H13  H  0  1  N  N  N   -1.653    3.162  -29.654  -2.607   5.505   2.564  H13  QTW  52  
QTW  H14  H14  H  0  1  N  N  N   -7.755   -5.222  -29.266  -1.645  -2.851  -1.886  H14  QTW  53  
QTW  H15  H15  H  0  1  N  N  N   -6.323   -4.551  -28.414  -3.227  -3.665  -1.951  H15  QTW  54  
QTW  H16  H16  H  0  1  N  N  N   -9.318   -4.642  -24.687   2.769  -0.053   0.212  H16  QTW  55  
QTW  H17  H17  H  0  1  N  N  N  -12.405   -6.918  -24.006   5.467  -0.416  -2.500  H17  QTW  56  
QTW  H18  H18  H  0  1  N  N  N   -8.784   -6.692  -21.660   7.739  -0.858   1.350  H18  QTW  57  
QTW  H19  H19  H  0  1  N  N  N   -8.489   -2.956  -29.859  -1.635  -5.013  -0.637  H19  QTW  58  
QTW  H20  H20  H  0  1  N  N  N   -7.294   -7.140  -19.756   9.693  -0.831   2.844  H20  QTW  59  
QTW  H21  H21  H  0  1  N  N  N   -7.094   -9.416  -18.851  11.547   0.731   2.424  H21  QTW  60  
QTW  H22  H22  H  0  1  N  N  N   -8.382  -11.251  -19.853  11.459   2.274   0.510  H22  QTW  61  
QTW  H23  H23  H  0  1  N  N  N   -9.872  -10.822  -21.761   9.519   2.256  -1.002  H23  QTW  62  
QTW  H24  H24  H  0  1  N  N  N   -6.093   -2.045  -28.204  -2.959  -5.136   1.484  H24  QTW  63  
QTW  H25  H25  H  0  1  N  N  N   -4.993   -1.309  -30.152  -3.212  -2.714   1.870  H25  QTW  64  
QTW  H26  H26  H  0  1  N  N  N   -4.978   -3.377  -31.637  -5.034  -2.795  -0.579  H26  QTW  65  
QTW  H27  H27  H  0  1  N  N  N   -3.834   -4.814  -29.953  -5.719  -1.228   1.262  H27  QTW  66  
QTW  H28  H28  H  0  1  N  N  N   -3.236   -3.126  -30.085  -4.115  -0.463   1.161  H28  QTW  67  
QTW  H29  H29  H  0  1  N  N  N   -8.885   -4.203  -27.616  -1.422  -2.486   1.060  H29  QTW  68  
QTW  H30  H30  H  0  1  N  N  N   -7.731   -3.017  -26.915  -0.767  -4.075   1.526  H30  QTW  69  
QTW  H31  H31  H  0  1  N  N  N   -9.258   -1.191  -27.725   0.641  -4.093  -0.515  H31  QTW  70  
QTW  H32  H32  H  0  1  N  N  N  -10.441   -2.467  -28.171  -0.013  -2.504  -0.981  H32  QTW  71  
QTW  H33  H33  H  0  1  N  N  N   -9.308   -2.057  -25.375   0.882  -1.522   1.112  H33  QTW  72  
QTW  H34  H34  H  0  1  N  N  N  -10.867   -1.380  -25.955   1.537  -3.110   1.578  H34  QTW  73  
QTW  H35  H35  H  0  1  N  N  N   -1.253   -2.812  -28.337  -4.608   2.420   1.317  H35  QTW  74  
QTW  H36  H36  H  0  1  N  N  N   -7.976   -0.671  -28.264  -5.024  -5.472   0.331  H36  QTW  75  
QTW  H37  H37  H  0  1  N  N  N   -6.920   -0.669  -31.304  -5.554  -2.801   2.337  H37  QTW  76  
QTW  H7   H7   H  0  1  N  N  N  -11.246   -7.494  -25.251   4.673   0.811  -1.484  H7   QTW  77  
QTW  H38  H38  H  0  1  N  N  N   -9.890   -6.482  -22.952   6.340  -0.766   0.163  H38  QTW  78  
#   #
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
QTW  CD1  CG   SING  N  N   1  
QTW  O4   C4   SING  N  N   2  
QTW  C5   O5   SING  N  N   3  
QTW  C5   C4   SING  N  N   4  
QTW  C5   C6   SING  N  N   5  
QTW  CG   CB   SING  N  N   6  
QTW  CG   CD2  SING  N  N   7  
QTW  O5   C1   SING  N  N   8  
QTW  C4   C3   SING  N  N   9  
QTW  CB   CA   SING  N  N  10  
QTW  C6   O6   SING  N  N  11  
QTW  C1   C2   SING  N  N  12  
QTW  C3   C2   SING  N  N  13  
QTW  C3   O3   SING  N  N  14  
QTW  C2   C7   SING  N  N  15  
QTW  N    CA   SING  N  N  16  
QTW  CA   C    SING  N  N  17  
QTW  O6   S    SING  N  N  18  
QTW  C    N3S  SING  N  N  19  
QTW  C    O    DOUB  N  N  20  
QTW  N3S  S    SING  N  N  21  
QTW  C7   C8   SING  N  N  22  
QTW  C8   C9   SING  N  N  23  
QTW  O2S  S    DOUB  N  N  24  
QTW  S    O1S  DOUB  N  N  25  
QTW  C9   N10  SING  N  N  26  
QTW  N11  N10  SING  Y  N  27  
QTW  N11  N12  DOUB  Y  N  28  
QTW  N10  C14  SING  Y  N  29  
QTW  N12  C13  SING  Y  N  30  
QTW  C14  C13  DOUB  Y  N  31  
QTW  C13  C15  SING  N  N  32  
QTW  C15  N16  SING  N  N  33  
QTW  O17  C17  DOUB  N  N  34  
QTW  N16  C17  SING  N  N  35  
QTW  C17  C18  SING  N  N  36  
QTW  C18  C23  DOUB  Y  N  37  
QTW  C18  C19  SING  Y  N  38  
QTW  C23  C22  SING  Y  N  39  
QTW  C19  C20  DOUB  Y  N  40  
QTW  C22  C21  DOUB  Y  N  41  
QTW  C20  C21  SING  Y  N  42  
QTW  CG   H1   SING  N  N  43  
QTW  CB   H2   SING  N  N  44  
QTW  CB   H3   SING  N  N  45  
QTW  CA   H4   SING  N  N  46  
QTW  N    H5   SING  N  N  47  
QTW  N    H6   SING  N  N  48  
QTW  CD1  H8   SING  N  N  49  
QTW  CD1  H9   SING  N  N  50  
QTW  CD1  H10  SING  N  N  51  
QTW  CD2  H11  SING  N  N  52  
QTW  CD2  H12  SING  N  N  53  
QTW  CD2  H13  SING  N  N  54  
QTW  C1   H14  SING  N  N  55  
QTW  C1   H15  SING  N  N  56  
QTW  C14  H16  SING  N  N  57  
QTW  C15  H17  SING  N  N  58  
QTW  C19  H18  SING  N  N  59  
QTW  C2   H19  SING  N  N  60  
QTW  C20  H20  SING  N  N  61  
QTW  C21  H21  SING  N  N  62  
QTW  C22  H22  SING  N  N  63  
QTW  C23  H23  SING  N  N  64  
QTW  C3   H24  SING  N  N  65  
QTW  C4   H25  SING  N  N  66  
QTW  C5   H26  SING  N  N  67  
QTW  C6   H27  SING  N  N  68  
QTW  C6   H28  SING  N  N  69  
QTW  C7   H29  SING  N  N  70  
QTW  C7   H30  SING  N  N  71  
QTW  C8   H31  SING  N  N  72  
QTW  C8   H32  SING  N  N  73  
QTW  C9   H33  SING  N  N  74  
QTW  C9   H34  SING  N  N  75  
QTW  N3S  H35  SING  N  N  76  
QTW  O3   H36  SING  N  N  77  
QTW  O4   H37  SING  N  N  78  
QTW  C15  H7   SING  N  N  79  
QTW  N16  H38  SING  N  N  80  
#   #
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
QTW  InChI             InChI                 1.03   "InChI=1S/C25H38N6O8S/c1-16(2)11-20(26)25(35)29-40(36,37)39-15-21-23(33)22(32)18(14-38-21)9-6-10-31-13-19(28-30-31)12-27-24(34)17-7-4-3-5-8-17/h3-5,7-8,13,16,18,20-23,32-33H,6,9-12,14-15,26H2,1-2H3,(H,27,34)(H,29,35)/t18-,20+,21-,22+,23-/m1/s1"  
QTW  InChIKey          InChI                 1.03   DTPWNCFCVLJKIS-ZADIZFFCSA-N  
QTW  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)c3ccccc3)nn2)[C@H](O)[C@@H]1O"  
QTW  SMILES            CACTVS                3.385  "CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CNC(=O)c3ccccc3)nn2)[CH](O)[CH]1O"  
QTW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](CO1)CCCn2cc(nn2)CNC(=O)c3ccccc3)O)O)N"  
QTW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CNC(=O)c3ccccc3)O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          QTW
_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       "[(2~{R},3~{S},4~{S},5~{R})-5-[3-[4-(benzamidomethyl)-1,2,3-triazol-1-yl]propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]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
QTW  "Create component"    2020-08-10  PDBE  
QTW  "Other modification"  2020-08-21  PDBE  
QTW  "Initial release"     2020-12-02  RCSB  
##
