data_Q5N
#

_chem_comp.id                                   Q5N
_chem_comp.name                                 BCV-L6
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C41 H47 F N10 O12"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "[4-[[[(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{R})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-18
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       890.870
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q5N
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6Z2N
_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
Q5N  N6   N1   N  0  1  N  N  N  -92.162  32.510  126.265   -5.101  -3.027  -0.583  N6   Q5N    1  
Q5N  C17  C1   C  0  1  N  N  N  -91.112  33.290  125.969   -5.775  -2.047   0.051  C17  Q5N    2  
Q5N  O4   O1   O  0  1  N  N  N  -90.304  33.683  126.812   -6.247  -2.248   1.150  O4   Q5N    3  
Q5N  C18  C2   C  0  1  N  N  S  -90.923  33.671  124.504   -5.942  -0.701  -0.606  C18  Q5N    4  
Q5N  C19  C3   C  0  1  N  N  N  -91.589  32.681  123.533   -4.661   0.116  -0.428  C19  Q5N    5  
Q5N  C20  C4   C  0  1  N  N  N  -90.863  31.358  123.319   -4.783   1.431  -1.200  C20  Q5N    6  
Q5N  C21  C5   C  0  1  N  N  N  -91.542  30.459  122.294   -3.502   2.248  -1.022  C21  Q5N    7  
Q5N  C22  C6   C  0  1  N  N  N  -90.964  29.056  122.253   -3.624   3.564  -1.794  C22  Q5N    8  
Q5N  N7   N2   N  0  1  N  N  N  -89.509  29.063  122.260   -2.398   4.346  -1.623  N7   Q5N    9  
Q5N  C23  C7   C  0  1  N  N  N  -88.802  28.600  121.230   -2.278   5.550  -2.217  C23  Q5N   10  
Q5N  O5   O2   O  0  1  N  N  N  -89.351  28.082  120.259   -3.188   5.986  -2.895  O5   Q5N   11  
Q5N  C24  C8   C  0  1  Y  N  N  -87.317  28.705  121.274   -1.043   6.338  -2.045  C24  Q5N   12  
Q5N  C25  C9   C  0  1  Y  N  N  -86.555  28.277  120.183    0.008   5.837  -1.271  C25  Q5N   13  
Q5N  C26  C10  C  0  1  Y  N  N  -85.194  28.370  120.181    1.160   6.576  -1.113  C26  Q5N   14  
Q5N  C27  C11  C  0  1  Y  N  N  -84.528  28.878  121.293    1.285   7.816  -1.717  C27  Q5N   15  
Q5N  C28  C12  C  0  1  Y  N  N  -85.249  29.312  122.389    0.253   8.326  -2.486  C28  Q5N   16  
Q5N  O6   O3   O  0  1  N  N  N  -84.630  29.828  123.497    0.382   9.544  -3.076  O6   Q5N   17  
Q5N  C29  C13  C  0  1  Y  N  N  -86.642  29.223  122.388   -0.914   7.589  -2.661  C29  Q5N   18  
Q5N  O7   O4   O  0  1  N  N  N  -87.278  29.675  123.495   -1.926   8.082  -3.420  O7   Q5N   19  
Q5N  N8   N3   N  0  1  N  N  N  -89.466  33.846  124.364   -7.064   0.009   0.012  N8   Q5N   20  
Q5N  C30  C14  C  0  1  N  N  N  -88.770  34.872  124.785   -7.039   0.291   1.330  C30  Q5N   21  
Q5N  O8   O5   O  0  1  N  N  N  -89.321  35.920  124.971   -6.084  -0.044   2.005  O8   Q5N   22  
Q5N  C31  C15  C  0  1  Y  N  N  -87.300  34.719  124.969   -8.169   1.005   1.953  C31  Q5N   23  
Q5N  C32  C16  C  0  1  Y  N  N  -86.524  35.872  125.128   -9.268   1.392   1.181  C32  Q5N   24  
Q5N  C33  C17  C  0  1  Y  N  N  -85.164  35.814  125.161  -10.321   2.059   1.766  C33  Q5N   25  
Q5N  C34  C18  C  0  1  Y  N  N  -84.501  34.577  124.910  -10.300   2.350   3.120  C34  Q5N   26  
Q5N  C35  C19  C  0  1  Y  N  N  -85.237  33.418  124.795   -9.218   1.974   3.899  C35  Q5N   27  
Q5N  O9   O6   O  0  1  N  N  N  -84.584  32.215  124.603   -9.204   2.263   5.228  O9   Q5N   28  
Q5N  C36  C20  C  0  1  Y  N  N  -86.633  33.478  124.774   -8.149   1.295   3.323  C36  Q5N   29  
Q5N  O10  O7   O  0  1  N  N  N  -87.288  32.313  124.591   -7.087   0.924   4.083  O10  Q5N   30  
Q5N  H1   H1   H  0  1  N  N  N  -92.945  32.292  126.847   -4.724  -2.867  -1.462  H1   Q5N   31  
Q5N  H3   H3   H  0  1  N  N  N  -91.401  34.650  124.353   -6.140  -0.838  -1.669  H3   Q5N   32  
Q5N  H4   H4   H  0  1  N  N  N  -91.677  33.177  122.555   -4.510   0.329   0.630  H4   Q5N   33  
Q5N  H5   H5   H  0  1  N  N  N  -92.593  32.454  123.921   -3.812  -0.451  -0.809  H5   Q5N   34  
Q5N  H6   H6   H  0  1  N  N  N  -90.821  30.823  124.279   -4.934   1.219  -2.259  H6   Q5N   35  
Q5N  H7   H7   H  0  1  N  N  N  -89.841  31.572  122.973   -5.632   1.999  -0.819  H7   Q5N   36  
Q5N  H8   H8   H  0  1  N  N  N  -91.427  30.914  121.299   -3.351   2.461   0.037  H8   Q5N   37  
Q5N  H9   H9   H  0  1  N  N  N  -92.611  30.390  122.544   -2.653   1.681  -1.403  H9   Q5N   38  
Q5N  H10  H10  H  0  1  N  N  N  -91.312  28.556  121.337   -3.775   3.351  -2.852  H10  Q5N   39  
Q5N  H11  H11  H  0  1  N  N  N  -91.320  28.500  123.133   -4.473   4.131  -1.413  H11  Q5N   40  
Q5N  H12  H12  H  0  1  N  N  N  -89.027  29.425  123.058   -1.672   3.998  -1.082  H12  Q5N   41  
Q5N  H13  H13  H  0  1  N  N  N  -87.056  27.863  119.321   -0.083   4.871  -0.797  H13  Q5N   42  
Q5N  H14  H14  H  0  1  N  N  N  -84.633  28.049  119.316    1.970   6.186  -0.514  H14  Q5N   43  
Q5N  H15  H15  H  0  1  N  N  N  -83.449  28.933  121.299    2.191   8.388  -1.587  H15  Q5N   44  
Q5N  H16  H16  H  0  1  N  N  N  -85.284  30.070  124.142    0.765   9.513  -3.964  H16  Q5N   45  
Q5N  H17  H17  H  0  1  N  N  N  -86.637  29.981  124.126   -2.566   8.612  -2.925  H17  Q5N   46  
Q5N  H18  H18  H  0  1  N  N  N  -88.963  33.114  123.905   -7.825   0.275  -0.526  H18  Q5N   47  
Q5N  H19  H19  H  0  1  N  N  N  -87.014  36.829  125.227   -9.290   1.168   0.124  H19  Q5N   48  
Q5N  H20  H20  H  0  1  N  N  N  -84.589  36.702  125.377  -11.169   2.356   1.166  H20  Q5N   49  
Q5N  H21  H21  H  0  1  N  N  N  -83.426  34.549  124.810  -11.130   2.874   3.571  H21  Q5N   50  
Q5N  H22  H22  H  0  1  N  N  N  -83.645  32.353  124.648   -9.592   1.574   5.785  H22  Q5N   51  
Q5N  H23  H23  H  0  1  N  N  N  -88.225  32.472  124.594   -7.174   0.046   4.479  H23  Q5N   52  
Q5N  C1   C21  C  0  1  N  N  N        ?       ?        ?   -4.934  -4.334   0.059  C1   Q5N   53  
Q5N  N1   N4   N  0  1  Y  N  N        ?       ?        ?   -4.626  -5.993  -1.845  N1   Q5N   54  
Q5N  C2   C22  C  0  1  Y  N  N        ?       ?        ?   -4.144  -5.242  -0.849  C2   Q5N   55  
Q5N  C3   C23  C  0  1  Y  N  N        ?       ?        ?   -2.808  -5.457  -0.816  C3   Q5N   56  
Q5N  N3   N5   N  0  1  Y  N  N        ?       ?        ?   -2.544  -6.339  -1.808  N3   Q5N   57  
Q5N  N2   N6   N  0  1  Y  N  N        ?       ?        ?   -3.653  -6.631  -2.394  N2   Q5N   58  
Q5N  C4   C24  C  0  1  N  N  N        ?       ?        ?   -1.224  -6.871  -2.155  C4   Q5N   59  
Q5N  O1   O8   O  0  1  N  N  N        ?       ?        ?   -0.225  -6.304  -1.266  O1   Q5N   60  
Q5N  C5   C25  C  0  1  N  N  N        ?       ?        ?    1.050  -6.692  -1.453  C5   Q5N   61  
Q5N  O2   O9   O  0  1  N  N  N        ?       ?        ?    1.321  -7.484  -2.335  O2   Q5N   62  
Q5N  N4   N7   N  0  1  N  N  N        ?       ?        ?    2.026  -6.204  -0.663  N4   Q5N   63  
Q5N  C7   C26  C  0  1  N  N  N        ?       ?        ?    3.426  -6.615  -0.850  C7   Q5N   64  
Q5N  C8   C27  C  0  1  N  N  N        ?       ?        ?    4.295  -5.356  -0.942  C8   Q5N   65  
Q5N  N5   N8   N  0  1  N  N  N        ?       ?        ?    4.048  -4.508   0.232  N5   Q5N   66  
Q5N  C10  C28  C  0  1  N  N  N        ?       ?        ?    2.656  -4.041   0.269  C10  Q5N   67  
Q5N  C11  C29  C  0  1  N  N  N        ?       ?        ?    1.721  -5.241   0.406  C11  Q5N   68  
Q5N  C6   C30  C  0  1  Y  N  N        ?       ?        ?    4.941  -3.429   0.268  C6   Q5N   69  
Q5N  C9   C31  C  0  1  Y  N  N        ?       ?        ?    4.458  -2.125   0.240  C9   Q5N   70  
Q5N  C12  C32  C  0  1  Y  N  N        ?       ?        ?    5.340  -1.061   0.276  C12  Q5N   71  
Q5N  C13  C33  C  0  1  Y  N  N        ?       ?        ?    6.707  -1.295   0.340  C13  Q5N   72  
Q5N  C14  C34  C  0  1  Y  N  N        ?       ?        ?    7.188  -2.597   0.368  C14  Q5N   73  
Q5N  C15  C35  C  0  1  Y  N  N        ?       ?        ?    6.307  -3.661   0.338  C15  Q5N   74  
Q5N  F1   F1   F  0  1  N  N  N        ?       ?        ?    3.128  -1.898   0.176  F1   Q5N   75  
Q5N  H2   H2   H  0  1  N  N  N        ?       ?        ?   -4.401  -4.210   1.002  H2   Q5N   76  
Q5N  H24  H24  H  0  1  N  N  N        ?       ?        ?   -5.913  -4.773   0.250  H24  Q5N   77  
Q5N  H25  H25  H  0  1  N  N  N        ?       ?        ?   -2.096  -5.014  -0.136  H25  Q5N   78  
Q5N  H26  H26  H  0  1  N  N  N        ?       ?        ?   -1.230  -7.956  -2.050  H26  Q5N   79  
Q5N  H27  H27  H  0  1  N  N  N        ?       ?        ?   -0.985  -6.607  -3.185  H27  Q5N   80  
Q5N  H28  H28  H  0  1  N  N  N        ?       ?        ?    3.746  -7.220  -0.002  H28  Q5N   81  
Q5N  H29  H29  H  0  1  N  N  N        ?       ?        ?    3.518  -7.192  -1.770  H29  Q5N   82  
Q5N  H30  H30  H  0  1  N  N  N        ?       ?        ?    0.685  -4.913   0.319  H30  Q5N   83  
Q5N  H31  H31  H  0  1  N  N  N        ?       ?        ?    1.879  -5.710   1.378  H31  Q5N   84  
Q5N  H32  H32  H  0  1  N  N  N        ?       ?        ?    2.519  -3.372   1.118  H32  Q5N   85  
Q5N  H33  H33  H  0  1  N  N  N        ?       ?        ?    2.427  -3.508  -0.655  H33  Q5N   86  
Q5N  H34  H34  H  0  1  N  N  N        ?       ?        ?    5.347  -5.641  -0.970  H34  Q5N   87  
Q5N  H35  H35  H  0  1  N  N  N        ?       ?        ?    4.043  -4.806  -1.848  H35  Q5N   88  
Q5N  H37  H37  H  0  1  N  N  N        ?       ?        ?    4.965  -0.049   0.253  H37  Q5N   89  
Q5N  H38  H38  H  0  1  N  N  N        ?       ?        ?    6.683  -4.673   0.360  H38  Q5N   90  
Q5N  H39  H39  H  0  1  N  N  N        ?       ?        ?    8.252  -2.778   0.418  H39  Q5N   91  
Q5N  N9   N9   N  0  1  N  N  N        ?       ?        ?    7.602  -0.217   0.376  N9   Q5N   92  
Q5N  C16  C36  C  0  1  N  N  N        ?       ?        ?    9.067  -0.322   0.445  C16  Q5N   93  
Q5N  C37  C37  C  0  1  N  N  N        ?       ?        ?    9.541   1.144   0.460  C37  Q5N   94  
Q5N  O3   O10  O  0  1  N  N  N        ?       ?        ?    8.306   1.914   0.399  O3   Q5N   95  
Q5N  C39  C39  C  0  1  N  N  N        ?       ?        ?    7.261   1.079   0.349  C39  Q5N   96  
Q5N  O11  O11  O  0  1  N  N  N        ?       ?        ?    6.109   1.461   0.292  O11  Q5N   97  
Q5N  H36  H36  H  0  1  N  N  N        ?       ?        ?    9.372  -0.832   1.359  H36  Q5N   98  
Q5N  H40  H40  H  0  1  N  N  N        ?       ?        ?    9.455  -0.841  -0.432  H40  Q5N   99  
Q5N  C38  C38  C  0  1  N  N  N        ?       ?        ?   10.300   1.449   1.752  C38  Q5N  100  
Q5N  H41  H41  H  0  1  N  N  N        ?       ?        ?   10.165   1.352  -0.409  H41  Q5N  101  
Q5N  N10  N10  N  0  1  N  N  N        ?       ?        ?   10.739   2.847   1.742  N10  Q5N  102  
Q5N  H42  H42  H  0  1  N  N  N        ?       ?        ?   10.531   3.415   0.984  H42  Q5N  103  
Q5N  C40  C40  C  0  1  N  N  N        ?       ?        ?   11.432   3.343   2.787  C40  Q5N  104  
Q5N  C41  C41  C  0  1  N  N  N        ?       ?        ?   11.883   4.781   2.776  C41  Q5N  105  
Q5N  O12  O12  O  0  1  N  N  N        ?       ?        ?   11.691   2.632   3.735  O12  Q5N  106  
Q5N  H43  H43  H  0  1  N  N  N        ?       ?        ?   11.560   5.256   1.850  H43  Q5N  107  
Q5N  H44  H44  H  0  1  N  N  N        ?       ?        ?   11.446   5.305   3.626  H44  Q5N  108  
Q5N  H45  H45  H  0  1  N  N  N        ?       ?        ?   12.970   4.820   2.845  H45  Q5N  109  
Q5N  H46  H46  H  0  1  N  N  N        ?       ?        ?    9.645   1.280   2.607  H46  Q5N  110  
Q5N  H47  H47  H  0  1  N  N  N        ?       ?        ?   11.169   0.796   1.826  H47  Q5N  111  
#   #
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
Q5N  C26  C25  DOUB  Y  N    1  
Q5N  C26  C27  SING  Y  N    2  
Q5N  C25  C24  SING  Y  N    3  
Q5N  O5   C23  DOUB  N  N    4  
Q5N  C23  C24  SING  N  N    5  
Q5N  C23  N7   SING  N  N    6  
Q5N  C24  C29  DOUB  Y  N    7  
Q5N  C27  C28  DOUB  Y  N    8  
Q5N  C22  N7   SING  N  N    9  
Q5N  C22  C21  SING  N  N   10  
Q5N  C21  C20  SING  N  N   11  
Q5N  C29  C28  SING  Y  N   12  
Q5N  C29  O7   SING  N  N   13  
Q5N  C28  O6   SING  N  N   14  
Q5N  C20  C19  SING  N  N   15  
Q5N  C19  C18  SING  N  N   16  
Q5N  N8   C18  SING  N  N   17  
Q5N  N8   C30  SING  N  N   18  
Q5N  C18  C17  SING  N  N   19  
Q5N  O10  C36  SING  N  N   20  
Q5N  O9   C35  SING  N  N   21  
Q5N  C36  C35  DOUB  Y  N   22  
Q5N  C36  C31  SING  Y  N   23  
Q5N  C30  C31  SING  N  N   24  
Q5N  C30  O8   DOUB  N  N   25  
Q5N  C35  C34  SING  Y  N   26  
Q5N  C34  C33  DOUB  Y  N   27  
Q5N  C31  C32  DOUB  Y  N   28  
Q5N  C32  C33  SING  Y  N   29  
Q5N  C17  N6   SING  N  N   30  
Q5N  C17  O4   DOUB  N  N   31  
Q5N  N6   H1   SING  N  N   32  
Q5N  C18  H3   SING  N  N   33  
Q5N  C19  H4   SING  N  N   34  
Q5N  C19  H5   SING  N  N   35  
Q5N  C20  H6   SING  N  N   36  
Q5N  C20  H7   SING  N  N   37  
Q5N  C21  H8   SING  N  N   38  
Q5N  C21  H9   SING  N  N   39  
Q5N  C22  H10  SING  N  N   40  
Q5N  C22  H11  SING  N  N   41  
Q5N  N7   H12  SING  N  N   42  
Q5N  C25  H13  SING  N  N   43  
Q5N  C26  H14  SING  N  N   44  
Q5N  C27  H15  SING  N  N   45  
Q5N  O6   H16  SING  N  N   46  
Q5N  O7   H17  SING  N  N   47  
Q5N  N8   H18  SING  N  N   48  
Q5N  C32  H19  SING  N  N   49  
Q5N  C33  H20  SING  N  N   50  
Q5N  C34  H21  SING  N  N   51  
Q5N  O9   H22  SING  N  N   52  
Q5N  O10  H23  SING  N  N   53  
Q5N  C1   N6   SING  N  N   54  
Q5N  N1   C2   SING  Y  N   55  
Q5N  C2   C3   DOUB  Y  N   56  
Q5N  C3   N3   SING  Y  N   57  
Q5N  N3   N2   SING  Y  N   58  
Q5N  N2   N1   DOUB  Y  N   59  
Q5N  C1   C2   SING  N  N   60  
Q5N  C4   N3   SING  N  N   61  
Q5N  O1   C4   SING  N  N   62  
Q5N  C5   O1   SING  N  N   63  
Q5N  O2   C5   DOUB  N  N   64  
Q5N  N4   C7   SING  N  N   65  
Q5N  C7   C8   SING  N  N   66  
Q5N  C8   N5   SING  N  N   67  
Q5N  N5   C10  SING  N  N   68  
Q5N  C10  C11  SING  N  N   69  
Q5N  N4   C5   SING  N  N   70  
Q5N  N4   C11  SING  N  N   71  
Q5N  C6   C9   SING  Y  N   72  
Q5N  C9   C12  DOUB  Y  N   73  
Q5N  C12  C13  SING  Y  N   74  
Q5N  C13  C14  DOUB  Y  N   75  
Q5N  C14  C15  SING  Y  N   76  
Q5N  C15  C6   DOUB  Y  N   77  
Q5N  F1   C9   SING  N  N   78  
Q5N  H2   C1   SING  N  N   79  
Q5N  H24  C1   SING  N  N   80  
Q5N  H25  C3   SING  N  N   81  
Q5N  H26  C4   SING  N  N   82  
Q5N  H27  C4   SING  N  N   83  
Q5N  H28  C7   SING  N  N   84  
Q5N  H29  C7   SING  N  N   85  
Q5N  H30  C11  SING  N  N   86  
Q5N  H31  C11  SING  N  N   87  
Q5N  H32  C10  SING  N  N   88  
Q5N  H33  C10  SING  N  N   89  
Q5N  H34  C8   SING  N  N   90  
Q5N  H35  C8   SING  N  N   91  
Q5N  C6   N5   SING  N  N   92  
Q5N  H37  C12  SING  N  N   93  
Q5N  H38  C15  SING  N  N   94  
Q5N  H39  C14  SING  N  N   95  
Q5N  N9   C16  SING  N  N   96  
Q5N  C16  C37  SING  N  N   97  
Q5N  C37  O3   SING  N  N   98  
Q5N  O3   C39  SING  N  N   99  
Q5N  C39  N9   SING  N  N  100  
Q5N  N9   C13  SING  N  N  101  
Q5N  O11  C39  DOUB  N  N  102  
Q5N  H36  C16  SING  N  N  103  
Q5N  H40  C16  SING  N  N  104  
Q5N  C38  C37  SING  N  N  105  
Q5N  H41  C37  SING  N  N  106  
Q5N  N10  C38  SING  N  N  107  
Q5N  H42  N10  SING  N  N  108  
Q5N  C40  N10  SING  N  N  109  
Q5N  C41  C40  SING  N  N  110  
Q5N  O12  C40  DOUB  N  N  111  
Q5N  H43  C41  SING  N  N  112  
Q5N  H44  C41  SING  N  N  113  
Q5N  H45  C41  SING  N  N  114  
Q5N  H46  C38  SING  N  N  115  
Q5N  H47  C38  SING  N  N  116  
#   #
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
Q5N  InChI             InChI                 1.03   "InChI=1S/C41H47FN10O12/c1-24(53)44-20-27-22-52(41(62)64-27)26-11-12-32(30(42)18-26)49-14-16-50(17-15-49)40(61)63-23-51-21-25(47-48-51)19-45-39(60)31(46-38(59)29-7-5-10-34(55)36(29)57)8-2-3-13-43-37(58)28-6-4-9-33(54)35(28)56/h4-7,9-12,18,21,27,31,54-57H,2-3,8,13-17,19-20,22-23H2,1H3,(H,43,58)(H,44,53)(H,45,60)(H,46,59)/t27?,31-/m0/s1"  
Q5N  InChIKey          InChI                 1.03   AFDBLYUYBQJNFF-BDTAHNRFSA-N  
Q5N  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[C@H](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2"  
Q5N  SMILES            CACTVS                3.385  "CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2"  
Q5N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)NC[C@@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)OCn4cc(nn4)CNC(=O)[C@H](CCCCNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O"  
Q5N  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)OCn4cc(nn4)CNC(=O)C(CCCCNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O"  
#
_pdbx_chem_comp_identifier.comp_id          Q5N
_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       "[4-[[[(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{R})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q5N  "Create component"     2020-05-18  PDBE  
Q5N  "Modify linking type"  2020-06-09  PDBE  
Q5N  "Other modification"   2020-06-22  PDBE  
Q5N  "Other modification"   2020-06-23  PDBE  
Q5N  "Other modification"   2020-10-01  PDBE  
Q5N  "Other modification"   2020-10-07  PDBE  
Q5N  "Initial release"      2021-01-20  RCSB  
Q5N  "Modify synonyms"      2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     Q5N
_pdbx_chem_comp_synonyms.name        "[4-[[[(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{R})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
