data_QSG
#

_chem_comp.id                                   QSG
_chem_comp.name                                 "(2R,3R)-N-[(1-{(3S,3aR,6S,6aR)-6-[4-({[(2R,3R)-2,3-dihydroxy-4-oxo-4-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}butanoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide (non-preferred name)"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H48 N10 O20"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-16
_chem_comp.pdbx_modified_date                   2020-10-23
_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                       892.779
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QSG
_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       6V95
_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
QSG  N2    N1   N  0  1  N  N  N  66.025  31.123   5.685    6.190   1.649  -0.742  N2    QSG    1  
QSG  N8    N2   N  0  1  Y  N  N  75.701  32.254  -2.430   -3.876   0.231   2.546  N8    QSG    2  
QSG  N7    N3   N  0  1  Y  N  N  74.868  32.843  -1.603   -3.061  -0.756   2.415  N7    QSG    3  
QSG  N6    N4   N  0  1  Y  N  N  74.083  31.879  -1.083   -2.618  -0.809   1.207  N6    QSG    4  
QSG  N10   N5   N  0  1  N  N  N  81.384  27.495  -6.253  -10.910   0.231   0.076  N10   QSG    5  
QSG  N9    N6   N  0  1  N  N  N  77.513  30.196  -3.605   -6.190   1.648   0.742  N9    QSG    6  
QSG  N5    N7   N  0  1  Y  N  N  68.383  30.379   4.244    3.877   0.234  -2.548  N5    QSG    7  
QSG  N4    N8   N  0  1  Y  N  N  69.467  30.260   3.513    3.062  -0.753  -2.418  N4    QSG    8  
QSG  N3    N9   N  0  1  Y  N  N  69.811  31.501   3.115    2.619  -0.807  -1.211  N3    QSG    9  
QSG  N1    N10  N  0  1  N  N  N  63.951  27.104   9.398   10.910   0.231  -0.075  N1    QSG   10  
QSG  C22   C1   C  0  1  N  N  N  76.085  30.011  -3.450   -4.828   2.074   1.073  C22   QSG   11  
QSG  C21   C2   C  0  1  Y  N  N  75.440  30.920  -2.453   -3.981   0.864   1.372  C21   QSG   12  
QSG  C20   C3   C  0  1  Y  N  N  74.431  30.674  -1.570   -3.178   0.204   0.506  C20   QSG   13  
QSG  C30   C4   C  0  1  N  N  R  85.441  26.712  -5.546  -14.292  -1.975  -1.133  C30   QSG   14  
QSG  C29   C5   C  0  1  N  N  S  85.071  27.149  -6.955  -13.916  -0.771  -2.002  C29   QSG   15  
QSG  C31   C6   C  0  1  N  N  R  84.348  25.812  -4.976  -14.068  -1.620   0.340  C31   QSG   16  
QSG  C27   C7   C  0  1  N  N  R  82.670  26.870  -6.340  -12.309  -0.087  -0.219  C27   QSG   17  
QSG  C28   C8   C  0  1  N  N  R  83.701  27.810  -6.959  -12.463  -0.380  -1.713  C28   QSG   18  
QSG  C32   C9   C  0  1  N  N  N  84.588  25.439  -3.531  -14.384  -2.837   1.212  C32   QSG   19  
QSG  C26   C10  C  0  1  N  N  N  80.993  28.242  -5.210  -10.611   1.147   1.019  C26   QSG   20  
QSG  C25   C11  C  0  1  N  N  R  79.552  28.729  -5.178   -9.172   1.475   1.321  C25   QSG   21  
QSG  C24   C12  C  0  1  N  N  R  79.520  30.252  -4.982   -8.529   2.126   0.096  C24   QSG   22  
QSG  C23   C13  C  0  1  N  N  N  78.082  30.682  -4.714   -7.128   2.565   0.437  C23   QSG   23  
QSG  C16   C14  C  0  1  N  N  R  72.289  31.006   0.436   -0.231  -1.246   0.741  C16   QSG   24  
QSG  C19   C15  C  0  1  N  N  R  70.937  31.557   0.888    0.231  -1.246  -0.744  C19   QSG   25  
QSG  C17   C16  C  0  1  N  N  S  73.004  32.223  -0.145   -1.672  -1.796   0.683  C17   QSG   26  
QSG  C18   C17  C  0  1  N  N  N  71.820  32.968  -0.748   -1.924  -2.041  -0.821  C18   QSG   27  
QSG  C15   C18  C  0  1  N  N  N  72.185  30.785   2.777    1.925  -2.040   0.817  C15   QSG   28  
QSG  C14   C19  C  0  1  N  N  S  71.069  31.756   2.397    1.673  -1.795  -0.687  C14   QSG   29  
QSG  C11   C20  C  0  1  N  N  N  66.903  32.159   5.177    4.829   2.076  -1.075  C11   QSG   30  
QSG  C12   C21  C  0  1  Y  N  N  68.031  31.690   4.313    3.982   0.866  -1.375  C12   QSG   31  
QSG  C13   C22  C  0  1  Y  N  N  68.921  32.403   3.562    3.178   0.206  -0.509  C13   QSG   32  
QSG  C4    C23  C  0  1  N  N  R  61.826  23.554  10.369   14.290  -1.976   1.135  C4    QSG   33  
QSG  C3    C24  C  0  1  N  N  R  62.569  24.289  11.491   13.914  -0.773   2.005  C3    QSG   34  
QSG  C5    C25  C  0  1  N  N  R  62.560  23.778   9.045   14.067  -1.621  -0.338  C5    QSG   35  
QSG  C1    C26  C  0  1  N  N  R  63.628  25.770   9.810   12.309  -0.088   0.220  C1    QSG   36  
QSG  C2    C27  C  0  1  N  N  R  62.953  25.732  11.178   12.462  -0.381   1.715  C2    QSG   37  
QSG  C6    C28  C  0  1  N  N  N  61.835  23.248   7.829   14.384  -2.837  -1.210  C6    QSG   38  
QSG  C7    C29  C  0  1  N  N  N  65.005  27.364   8.613   10.612   1.147  -1.018  C7    QSG   39  
QSG  C8    C30  C  0  1  N  N  R  65.362  28.819   8.338    9.173   1.475  -1.321  C8    QSG   40  
QSG  C9    C31  C  0  1  N  N  R  65.449  29.044   6.822    8.529   2.127  -0.095  C9    QSG   41  
QSG  C10   C32  C  0  1  N  N  N  66.439  30.164   6.518    7.129   2.566  -0.437  C10   QSG   42  
QSG  O31   O1   O  0  1  N  N  N  83.083  26.492  -5.016  -12.705  -1.236   0.534  O31   QSG   43  
QSG  O28   O2   O  0  1  N  N  N  83.313  28.114  -8.294  -12.124   0.786  -2.466  O28   QSG   44  
QSG  O29   O3   O  0  1  N  N  N  86.050  28.049  -7.462  -14.052  -1.118  -3.382  O29   QSG   45  
QSG  O30   O4   O  0  1  N  N  N  85.595  27.850  -4.706  -13.474  -3.092  -1.484  O30   QSG   46  
QSG  O32   O5   O  0  1  N  N  N  85.815  24.739  -3.372  -14.288  -2.473   2.590  O32   QSG   47  
QSG  O23   O6   O  0  1  N  N  N  77.488  31.381  -5.531   -6.846   3.745   0.438  O23   QSG   48  
QSG  O24   O7   O  0  1  N  N  N  80.031  30.882  -6.142   -9.301   3.262  -0.300  O24   QSG   49  
QSG  O25   O8   O  0  1  N  N  N  78.830  28.328  -6.333   -9.112   2.377   2.428  O25   QSG   50  
QSG  O26   O9   O  0  1  N  N  N  81.725  28.506  -4.265  -11.501   1.706   1.624  O26   QSG   51  
QSG  O18   O10  O  0  1  N  N  N  70.785  32.828   0.243   -0.610  -2.223  -1.390  O18   QSG   52  
QSG  O15   O11  O  0  1  N  N  N  72.983  30.563   1.605    0.611  -2.224   1.386  O15   QSG   53  
QSG  O5    O12  O  0  1  N  N  N  62.755  25.185   8.831   12.705  -1.236  -0.532  O5    QSG   54  
QSG  O2    O13  O  0  1  N  N  N  63.838  26.228  12.171   12.122   0.785   2.468  O2    QSG   55  
QSG  O3    O14  O  0  1  N  N  N  62.012  24.118  12.790   14.050  -1.120   3.385  O3    QSG   56  
QSG  O4    O15  O  0  1  N  N  N  60.478  23.992  10.208   13.472  -3.094   1.486  O4    QSG   57  
QSG  O6    O16  O  0  1  N  N  N  62.718  23.095   6.714   14.288  -2.473  -2.588  O6    QSG   58  
QSG  O10   O17  O  0  1  N  N  N  67.557  30.150   7.031    6.847   3.746  -0.437  O10   QSG   59  
QSG  O9    O18  O  0  1  N  N  N  64.173  29.300   6.253    9.301   3.262   0.302  O9    QSG   60  
QSG  O8    O19  O  0  1  N  N  N  64.438  29.709   8.939    9.113   2.379  -2.427  O8    QSG   61  
QSG  O7    O20  O  0  1  N  N  N  65.679  26.476   8.099   11.502   1.707  -1.622  O7    QSG   62  
QSG  HN2   H1   H  0  1  N  N  N  65.067  31.126   5.399    6.415   0.705  -0.738  HN2   QSG   63  
QSG  HN10  H2   H  0  0  N  N  N  80.744  27.368  -7.010  -10.199  -0.216  -0.408  HN10  QSG   64  
QSG  HN9   H3   H  0  1  N  N  N  78.107  29.946  -2.840   -6.416   0.704   0.741  HN9   QSG   65  
QSG  HN1   H4   H  0  1  N  N  N  63.374  27.861   9.705   10.198  -0.216   0.409  HN1   QSG   66  
QSG  H22B  H5   H  0  0  N  N  N  75.610  30.182  -4.427   -4.402   2.617   0.230  H22B  QSG   67  
QSG  H22A  H6   H  0  0  N  N  N  75.907  28.973  -3.132   -4.854   2.725   1.948  H22A  QSG   68  
QSG  HC20  H7   H  0  0  N  N  N  74.002  29.716  -1.316   -3.015   0.440  -0.536  HC20  QSG   69  
QSG  HC30  H8   H  0  0  N  N  N  86.381  26.142  -5.587  -15.341  -2.225  -1.291  HC30  QSG   70  
QSG  HC29  H9   H  0  0  N  N  N  85.025  26.255  -7.594  -14.572   0.067  -1.769  HC29  QSG   71  
QSG  HC31  H10  H  0  0  N  N  N  84.299  24.893  -5.578  -14.721  -0.794   0.618  HC31  QSG   72  
QSG  HC27  H11  H  0  0  N  N  N  82.600  25.972  -6.971  -12.940   0.759   0.053  HC27  QSG   73  
QSG  HC28  H12  H  0  0  N  N  N  83.748  28.730  -6.358  -11.802  -1.201  -1.993  HC28  QSG   74  
QSG  H32A  H13  H  0  0  N  N  N  84.618  26.357  -2.925  -15.394  -3.185   0.997  H32A  QSG   75  
QSG  H32B  H14  H  0  0  N  N  N  83.763  24.798  -3.185  -13.672  -3.634   0.995  H32B  QSG   76  
QSG  HC25  H15  H  0  0  N  N  N  79.075  28.279  -4.294   -8.635   0.559   1.570  HC25  QSG   77  
QSG  HC24  H16  H  0  0  N  N  N  80.135  30.507  -4.107   -8.495   1.407  -0.722  HC24  QSG   78  
QSG  HC16  H17  H  0  0  N  N  N  72.168  30.214  -0.317   -0.175  -0.260   1.202  HC16  QSG   79  
QSG  HC19  H18  H  0  0  N  N  N  70.122  30.859   0.648    0.175  -0.259  -1.205  HC19  QSG   80  
QSG  HC17  H19  H  0  0  N  N  N  73.414  32.820   0.683   -1.747  -2.729   1.241  HC17  QSG   81  
QSG  H18B  H20  H  0  0  N  N  N  72.066  34.028  -0.911   -2.527  -2.937  -0.964  H18B  QSG   82  
QSG  H18A  H21  H  0  0  N  N  N  71.514  32.512  -1.701   -2.415  -1.177  -1.269  H18A  QSG   83  
QSG  H15B  H22  H  0  0  N  N  N  72.804  31.219   3.576    2.529  -2.936   0.959  H15B  QSG   84  
QSG  H15A  H23  H  0  0  N  N  N  71.754  29.834   3.123    2.415  -1.176   1.265  H15A  QSG   85  
QSG  HC14  H24  H  0  0  N  N  N  71.407  32.784   2.594    1.748  -2.728  -1.245  HC14  QSG   86  
QSG  H11B  H25  H  0  0  N  N  N  66.293  32.858   4.586    4.402   2.619  -0.231  H11B  QSG   87  
QSG  H11A  H26  H  0  0  N  N  N  67.335  32.688   6.039    4.856   2.727  -1.949  H11A  QSG   88  
QSG  HC13  H27  H  0  0  N  N  N  68.912  33.465   3.369    3.014   0.441   0.533  HC13  QSG   89  
QSG  HC4   H28  H  0  1  N  N  N  61.841  22.477  10.594   15.339  -2.227   1.294  HC4   QSG   90  
QSG  HC3   H29  H  0  1  N  N  N  63.538  23.770  11.537   14.571   0.065   1.772  HC3   QSG   91  
QSG  HC5   H30  H  0  1  N  N  N  63.539  23.280   9.108   14.721  -0.794  -0.615  HC5   QSG   92  
QSG  HC1   H31  H  0  1  N  N  N  64.552  25.176   9.870   12.940   0.759  -0.050  HC1   QSG   93  
QSG  HC2   H32  H  0  1  N  N  N  62.039  26.343  11.141   11.801  -1.202   1.995  HC2   QSG   94  
QSG  HC6A  H33  H  0  0  N  N  N  61.396  22.269   8.074   15.394  -3.185  -0.995  HC6A  QSG   95  
QSG  HC6B  H34  H  0  0  N  N  N  61.034  23.951   7.556   13.672  -3.634  -0.994  HC6B  QSG   96  
QSG  HC8   H35  H  0  1  N  N  N  66.362  29.002   8.758    8.636   0.560  -1.570  HC8   QSG   97  
QSG  HC9   H36  H  0  1  N  N  N  65.853  28.122   6.379    8.495   1.407   0.723  HC9   QSG   98  
QSG  HO28  H37  H  0  0  N  N  N  82.457  28.526  -8.289  -11.216   1.091  -2.331  HO28  QSG   99  
QSG  HO29  H38  H  0  0  N  N  N  85.810  28.316  -8.342  -13.829  -0.400  -3.991  HO29  QSG  100  
QSG  HO30  H39  H  0  0  N  N  N  85.826  27.568  -3.829  -13.562  -3.369  -2.407  HO30  QSG  101  
QSG  HO32  H40  H  0  0  N  N  N  85.938  24.519  -2.456  -14.476  -3.198   3.202  HO32  QSG  102  
QSG  HO24  H41  H  0  0  N  N  N  79.351  31.412  -6.541   -9.374   3.944   0.380  HO24  QSG  103  
QSG  HO25  H42  H  0  0  N  N  N  77.938  28.650  -6.277   -9.570   3.216   2.277  HO25  QSG  104  
QSG  HO2   H43  H  0  1  N  N  N  64.071  27.126  11.968   11.214   1.090   2.333  HO2   QSG  105  
QSG  HO3   H44  H  0  1  N  N  N  62.529  24.603  13.423   13.827  -0.403   3.994  HO3   QSG  106  
QSG  HO4   H45  H  0  1  N  N  N  60.068  23.505   9.503   13.559  -3.371   2.408  HO4   QSG  107  
QSG  HO6   H46  H  0  1  N  N  N  62.233  22.761   5.969   14.476  -3.198  -3.200  HO6   QSG  108  
QSG  HO9   H47  H  0  1  N  N  N  64.264  29.434   5.317    9.375   3.945  -0.379  HO9   QSG  109  
QSG  HO8   H48  H  0  1  N  N  N  64.690  30.605   8.748    9.571   3.217  -2.275  HO8   QSG  110  
#   #
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
QSG  N2   C11   SING  N  N    1  
QSG  N2   C10   SING  N  N    2  
QSG  N8   N7    DOUB  Y  N    3  
QSG  N8   C21   SING  Y  N    4  
QSG  N7   N6    SING  Y  N    5  
QSG  N6   C20   SING  Y  N    6  
QSG  N6   C17   SING  N  N    7  
QSG  N10  C27   SING  N  N    8  
QSG  N10  C26   SING  N  N    9  
QSG  N9   C22   SING  N  N   10  
QSG  N9   C23   SING  N  N   11  
QSG  N5   N4    DOUB  Y  N   12  
QSG  N5   C12   SING  Y  N   13  
QSG  N4   N3    SING  Y  N   14  
QSG  N3   C14   SING  N  N   15  
QSG  N3   C13   SING  Y  N   16  
QSG  N1   C1    SING  N  N   17  
QSG  N1   C7    SING  N  N   18  
QSG  C22  C21   SING  N  N   19  
QSG  C21  C20   DOUB  Y  N   20  
QSG  C30  C29   SING  N  N   21  
QSG  C30  C31   SING  N  N   22  
QSG  C30  O30   SING  N  N   23  
QSG  C29  C28   SING  N  N   24  
QSG  C29  O29   SING  N  N   25  
QSG  C31  C32   SING  N  N   26  
QSG  C31  O31   SING  N  N   27  
QSG  C27  C28   SING  N  N   28  
QSG  C27  O31   SING  N  N   29  
QSG  C28  O28   SING  N  N   30  
QSG  C32  O32   SING  N  N   31  
QSG  C26  C25   SING  N  N   32  
QSG  C26  O26   DOUB  N  N   33  
QSG  C25  C24   SING  N  N   34  
QSG  C25  O25   SING  N  N   35  
QSG  C24  C23   SING  N  N   36  
QSG  C24  O24   SING  N  N   37  
QSG  C23  O23   DOUB  N  N   38  
QSG  C16  C19   SING  N  N   39  
QSG  C16  C17   SING  N  N   40  
QSG  C16  O15   SING  N  N   41  
QSG  C19  C14   SING  N  N   42  
QSG  C19  O18   SING  N  N   43  
QSG  C17  C18   SING  N  N   44  
QSG  C18  O18   SING  N  N   45  
QSG  C15  C14   SING  N  N   46  
QSG  C15  O15   SING  N  N   47  
QSG  C11  C12   SING  N  N   48  
QSG  C12  C13   DOUB  Y  N   49  
QSG  C4   C3    SING  N  N   50  
QSG  C4   C5    SING  N  N   51  
QSG  C4   O4    SING  N  N   52  
QSG  C3   C2    SING  N  N   53  
QSG  C3   O3    SING  N  N   54  
QSG  C5   C6    SING  N  N   55  
QSG  C5   O5    SING  N  N   56  
QSG  C1   C2    SING  N  N   57  
QSG  C1   O5    SING  N  N   58  
QSG  C2   O2    SING  N  N   59  
QSG  C6   O6    SING  N  N   60  
QSG  C7   C8    SING  N  N   61  
QSG  C7   O7    DOUB  N  N   62  
QSG  C8   C9    SING  N  N   63  
QSG  C8   O8    SING  N  N   64  
QSG  C9   C10   SING  N  N   65  
QSG  C9   O9    SING  N  N   66  
QSG  C10  O10   DOUB  N  N   67  
QSG  N2   HN2   SING  N  N   68  
QSG  N10  HN10  SING  N  N   69  
QSG  N9   HN9   SING  N  N   70  
QSG  N1   HN1   SING  N  N   71  
QSG  C22  H22B  SING  N  N   72  
QSG  C22  H22A  SING  N  N   73  
QSG  C20  HC20  SING  N  N   74  
QSG  C30  HC30  SING  N  N   75  
QSG  C29  HC29  SING  N  N   76  
QSG  C31  HC31  SING  N  N   77  
QSG  C27  HC27  SING  N  N   78  
QSG  C28  HC28  SING  N  N   79  
QSG  C32  H32A  SING  N  N   80  
QSG  C32  H32B  SING  N  N   81  
QSG  C25  HC25  SING  N  N   82  
QSG  C24  HC24  SING  N  N   83  
QSG  C16  HC16  SING  N  N   84  
QSG  C19  HC19  SING  N  N   85  
QSG  C17  HC17  SING  N  N   86  
QSG  C18  H18B  SING  N  N   87  
QSG  C18  H18A  SING  N  N   88  
QSG  C15  H15B  SING  N  N   89  
QSG  C15  H15A  SING  N  N   90  
QSG  C14  HC14  SING  N  N   91  
QSG  C11  H11B  SING  N  N   92  
QSG  C11  H11A  SING  N  N   93  
QSG  C13  HC13  SING  N  N   94  
QSG  C4   HC4   SING  N  N   95  
QSG  C3   HC3   SING  N  N   96  
QSG  C5   HC5   SING  N  N   97  
QSG  C1   HC1   SING  N  N   98  
QSG  C2   HC2   SING  N  N   99  
QSG  C6   HC6A  SING  N  N  100  
QSG  C6   HC6B  SING  N  N  101  
QSG  C8   HC8   SING  N  N  102  
QSG  C9   HC9   SING  N  N  103  
QSG  O28  HO28  SING  N  N  104  
QSG  O29  HO29  SING  N  N  105  
QSG  O30  HO30  SING  N  N  106  
QSG  O32  HO32  SING  N  N  107  
QSG  O24  HO24  SING  N  N  108  
QSG  O25  HO25  SING  N  N  109  
QSG  O2   HO2   SING  N  N  110  
QSG  O3   HO3   SING  N  N  111  
QSG  O4   HO4   SING  N  N  112  
QSG  O6   HO6   SING  N  N  113  
QSG  O9   HO9   SING  N  N  114  
QSG  O8   HO8   SING  N  N  115  
#   #
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
QSG  SMILES            ACDLabs               12.01  "N(Cc5nnn(C4C3C(C(n2nnc(CNC(C(C(C(NC1C(C(C(C(CO)O1)O)O)O)=O)O)O)=O)c2)CO3)OC4)c5)C(C(C(C(NC6C(C(C(C(CO)O6)O)O)O)=O)O)O)=O"  
QSG  InChI             InChI                 1.03   "InChI=1S/C32H48N10O20/c43-5-13-15(45)17(47)23(53)31(61-13)35-29(57)21(51)19(49)27(55)33-1-9-3-41(39-37-9)11-7-59-26-12(8-60-25(11)26)42-4-10(38-40-42)2-34-28(56)20(50)22(52)30(58)36-32-24(54)18(48)16(46)14(6-44)62-32/h3-4,11-26,31-32,43-54H,1-2,5-8H2,(H,33,55)(H,34,56)(H,35,57)(H,36,58)/t11-,12-,13+,14+,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,31+,32+/m0/s1"  
QSG  InChIKey          InChI                 1.03   JJYDUQGILJLGLW-XRTDXAHQSA-N  
QSG  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)NCc2cn(nn2)[C@H]3CO[C@@H]4[C@H](CO[C@H]34)n5cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)nn5)[C@H](O)[C@@H](O)[C@H]1O"  
QSG  SMILES            CACTVS                3.385  "OC[CH]1O[CH](NC(=O)[CH](O)[CH](O)C(=O)NCc2cn(nn2)[CH]3CO[CH]4[CH](CO[CH]34)n5cc(CNC(=O)[CH](O)[CH](O)C(=O)N[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn5)[CH](O)[CH](O)[CH]1O"  
QSG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(nnn1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n4cc(nn4)CNC(=O)[C@@H]([C@H](C(=O)N[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)CNC(=O)[C@@H]([C@H](C(=O)N[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O"  
QSG  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(nnn1C2COC3C2OCC3n4cc(nn4)CNC(=O)C(C(C(=O)NC5C(C(C(C(O5)CO)O)O)O)O)O)CNC(=O)C(C(C(=O)NC6C(C(C(C(O6)CO)O)O)O)O)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
QSG  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R,3R)-N-[(1-{(3S,3aR,6S,6aR)-6-[4-({[(2R,3R)-2,3-dihydroxy-4-oxo-4-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}butanoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide (non-preferred name)"  
QSG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R},3~{R})-~{N}-[[1-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-6-[4-[[[(2~{R},3~{R})-4-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-2,3-bis(oxidanyl)-4-oxidanylidene-butanoyl]amino]methyl]-1,2,3-triazol-1-yl]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-yl]-1,2,3-triazol-4-yl]methyl]-~{N}'-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)butanediamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QSG  "Create component"  2019-12-16  RCSB  
QSG  "Initial release"   2020-10-28  RCSB  
##
