data_NJJ
#

_chem_comp.id                                   NJJ
_chem_comp.name                                 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H44 N2 O9 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-14
_chem_comp.pdbx_modified_date                   2019-08-16
_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                       620.754
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NJJ
_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       6OY2
_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
NJJ  C13   C1   C  0  1  N  N  N  73.257  54.400  15.910   4.339   4.097  -1.513  C13   NJJ   1  
NJJ  C15   C2   C  0  1  N  N  N  70.197  56.632  14.351   1.363   2.025   0.198  C15   NJJ   2  
NJJ  C20   C3   C  0  1  N  N  N  72.769  58.695  17.779  -3.179   0.268  -0.109  C20   NJJ   3  
NJJ  C24   C4   C  0  1  N  N  N  75.833  59.898  18.941  -5.836   0.201  -1.936  C24   NJJ   4  
NJJ  C26   C5   C  0  1  N  N  S  74.254  60.458  20.392  -6.274  -1.665  -0.431  C26   NJJ   5  
NJJ  C28   C6   C  0  1  N  N  N  72.924  60.653  20.447  -5.339  -2.887  -0.551  C28   NJJ   6  
NJJ  C01   C7   C  0  1  Y  N  N  67.151  51.450  13.133   4.046  -3.149   0.058  C01   NJJ   7  
NJJ  C02   C8   C  0  1  Y  N  N  68.184  50.974  14.139   4.535  -2.388  -0.987  C02   NJJ   8  
NJJ  C03   C9   C  0  1  Y  N  N  68.861  51.986  15.062   4.516  -1.008  -0.905  C03   NJJ   9  
NJJ  C04   C10  C  0  1  Y  N  N  68.483  53.452  14.967   4.008  -0.389   0.221  C04   NJJ  10  
NJJ  C05   C11  C  0  1  Y  N  N  67.459  53.939  13.945   3.519  -1.151   1.267  C05   NJJ  11  
NJJ  C06   C12  C  0  1  Y  N  N  66.785  52.925  13.025   3.537  -2.530   1.185  C06   NJJ  12  
NJJ  C11   C13  C  0  1  N  N  N  71.343  54.353  14.218   2.743   2.218  -1.923  C11   NJJ  13  
NJJ  C12   C14  C  0  1  N  N  N  72.921  54.552  14.412   2.970   3.723  -2.086  C12   NJJ  14  
NJJ  C14   C15  C  0  1  N  N  N  73.661  53.506  13.509   1.877   4.488  -1.337  C14   NJJ  15  
NJJ  C16   C16  C  0  1  N  N  R  71.114  57.773  14.869   0.447   0.864  -0.193  C16   NJJ  16  
NJJ  C18   C17  C  0  1  N  N  S  70.745  58.119  16.307  -0.943   1.087   0.406  C18   NJJ  17  
NJJ  C23   C18  C  0  1  N  N  R  74.689  59.479  19.238  -5.431  -0.379  -0.563  C23   NJJ  18  
NJJ  C27   C19  C  0  1  N  N  R  74.861  61.792  19.976  -7.110  -1.702  -1.742  C27   NJJ  19  
NJJ  C29   C20  C  0  1  N  N  N  72.606  61.909  19.481  -5.744  -3.545  -1.888  C29   NJJ  20  
NJJ  C31   C21  C  0  1  N  N  N  69.382  58.794  16.400  -0.854   1.036   1.933  C31   NJJ  21  
NJJ  C32   C22  C  0  1  Y  N  N  69.152  59.190  17.899  -2.197   1.377   2.526  C32   NJJ  22  
NJJ  C33   C23  C  0  1  Y  N  N  69.351  60.628  18.354  -3.116   0.375   2.777  C33   NJJ  23  
NJJ  C34   C24  C  0  1  Y  N  N  69.129  61.000  19.825  -4.348   0.688   3.321  C34   NJJ  24  
NJJ  C35   C25  C  0  1  Y  N  N  68.716  59.930  20.827  -4.661   2.002   3.614  C35   NJJ  25  
NJJ  C36   C26  C  0  1  Y  N  N  68.524  58.498  20.373  -3.742   3.004   3.363  C36   NJJ  26  
NJJ  C37   C27  C  0  1  Y  N  N  68.745  58.124  18.898  -2.508   2.691   2.824  C37   NJJ  27  
NJJ  C38   C28  C  0  1  N  N  N  65.081  50.103  12.727   5.255  -5.200   0.752  C38   NJJ  28  
NJJ  C39   C29  C  0  1  N  N  N  73.321  52.020  13.932   0.519   4.192  -1.976  C39   NJJ  29  
NJJ  C40   C30  C  0  1  N  N  N  74.754  54.329  16.129   5.440   3.476  -2.375  C40   NJJ  30  
NJJ  C41   C31  C  0  1  N  N  S  66.484  50.451  12.210   4.061  -4.653  -0.033  C41   NJJ  31  
NJJ  N10   N1   N  0  1  N  N  N  70.561  55.366  15.038   2.645   1.891  -0.498  N10   NJJ  32  
NJJ  N19   N2   N  0  1  N  N  N  71.735  59.083  16.816  -1.852   0.039  -0.065  N19   NJJ  33  
NJJ  O08   O1   O  0  1  N  N  N  68.414  55.708  16.591   3.763   1.687   1.693  O08   NJJ  34  
NJJ  O09   O2   O  0  1  N  N  N  69.892  54.080  17.273   5.111   1.830  -0.407  O09   NJJ  35  
NJJ  O17   O3   O  0  1  N  N  N  70.974  58.887  14.054   0.990  -0.360   0.306  O17   NJJ  36  
NJJ  O21   O4   O  0  1  N  N  N  72.748  57.646  18.340  -3.622   1.343   0.242  O21   NJJ  37  
NJJ  O22   O5   O  0  1  N  N  N  73.813  59.659  18.008  -4.015  -0.695  -0.542  O22   NJJ  38  
NJJ  O25   O6   O  0  1  N  N  N  75.648  61.534  18.974  -7.155  -0.330  -2.186  O25   NJJ  39  
NJJ  O30   O7   O  0  1  N  N  N  73.643  62.703  19.562  -6.312  -2.471  -2.665  O30   NJJ  40  
NJJ  O42   O8   O  0  1  N  N  N  66.392  51.028  10.954   2.850  -5.176   0.516  O42   NJJ  41  
NJJ  O43   O9   O  0  1  N  N  N  64.712  48.842  12.229   5.337  -6.615   0.570  O43   NJJ  42  
NJJ  S07   S1   S  0  1  N  N  N  69.335  54.688  16.072   3.984   1.369   0.326  S07   NJJ  43  
NJJ  H132  H1   H  0  0  N  N  N  72.854  55.265  16.458   4.447   5.181  -1.510  H132  NJJ  44  
NJJ  H131  H2   H  0  0  N  N  N  72.794  53.477  16.290   4.421   3.721  -0.493  H131  NJJ  45  
NJJ  H152  H3   H  0  0  N  N  N  69.146  56.878  14.565   0.894   2.968  -0.083  H152  NJJ  46  
NJJ  H151  H4   H  0  0  N  N  N  70.333  56.514  13.266   1.531   2.009   1.275  H151  NJJ  47  
NJJ  H241  H5   H  0  0  N  N  N  76.133  59.554  17.940  -5.866   1.289  -1.895  H241  NJJ  48  
NJJ  H242  H6   H  0  0  N  N  N  76.579  59.569  19.680  -5.141  -0.131  -2.707  H242  NJJ  49  
NJJ  H261  H7   H  0  0  N  N  N  74.684  60.121  21.347  -6.881  -1.683   0.474  H261  NJJ  50  
NJJ  H282  H8   H  0  0  N  N  N  72.615  60.879  21.478  -4.297  -2.568  -0.583  H282  NJJ  51  
NJJ  H281  H9   H  0  0  N  N  N  72.393  59.757  20.093  -5.501  -3.574   0.280  H281  NJJ  52  
NJJ  H021  H10  H  0  0  N  N  N  68.439  49.926  14.202   4.933  -2.872  -1.867  H021  NJJ  53  
NJJ  H031  H11  H  0  0  N  N  N  69.603  51.660  15.776   4.899  -0.414  -1.722  H031  NJJ  54  
NJJ  H051  H12  H  0  0  N  N  N  67.214  54.989  13.874   3.122  -0.667   2.147  H051  NJJ  55  
NJJ  H061  H13  H  0  0  N  N  N  66.053  53.251  12.301   3.155  -3.125   2.002  H061  NJJ  56  
NJJ  H112  H14  H  0  0  N  N  N  71.092  54.481  13.155   1.819   1.934  -2.425  H112  NJJ  57  
NJJ  H111  H15  H  0  0  N  N  N  71.066  53.338  14.541   3.579   1.675  -2.364  H111  NJJ  58  
NJJ  H121  H16  H  0  0  N  N  N  73.190  55.566  14.080   2.936   3.983  -3.144  H121  NJJ  59  
NJJ  H141  H17  H  0  0  N  N  N  74.746  53.662  13.599   1.864   4.173  -0.293  H141  NJJ  60  
NJJ  H142  H18  H  0  0  N  N  N  73.354  53.658  12.464   2.080   5.557  -1.392  H142  NJJ  61  
NJJ  H161  H19  H  0  0  N  N  N  72.153  57.413  14.852   0.370   0.811  -1.279  H161  NJJ  62  
NJJ  H181  H20  H  0  0  N  N  N  70.749  57.206  16.920  -1.320   2.061   0.096  H181  NJJ  63  
NJJ  H231  H21  H  0  0  N  N  N  74.648  58.439  19.594  -5.678   0.322   0.234  H231  NJJ  64  
NJJ  H271  H22  H  0  0  N  N  N  75.379  62.249  20.832  -8.104  -2.125  -1.595  H271  NJJ  65  
NJJ  H291  H23  H  0  0  N  N  N  71.699  62.431  19.820  -4.865  -3.952  -2.388  H291  NJJ  66  
NJJ  H292  H24  H  0  0  N  N  N  72.467  61.568  18.445  -6.485  -4.328  -1.723  H292  NJJ  67  
NJJ  H312  H25  H  0  0  N  N  N  69.365  59.694  15.767  -0.562   0.034   2.247  H312  NJJ  68  
NJJ  H311  H26  H  0  0  N  N  N  68.596  58.099  16.071  -0.112   1.756   2.278  H311  NJJ  69  
NJJ  H331  H27  H  0  0  N  N  N  69.648  61.385  17.643  -2.872  -0.652   2.548  H331  NJJ  70  
NJJ  H341  H28  H  0  0  N  N  N  69.266  62.021  20.150  -5.066  -0.095   3.516  H341  NJJ  71  
NJJ  H351  H29  H  0  0  N  N  N  68.560  60.193  21.863  -5.623   2.246   4.038  H351  NJJ  72  
NJJ  H361  H30  H  0  0  N  N  N  68.232  57.740  21.085  -3.986   4.030   3.592  H361  NJJ  73  
NJJ  H371  H31  H  0  0  N  N  N  68.610  57.103  18.574  -1.788   3.473   2.632  H371  NJJ  74  
NJJ  H381  H32  H  0  0  N  N  N  65.088  50.078  13.827   6.172  -4.733   0.392  H381  NJJ  75  
NJJ  H382  H33  H  0  0  N  N  N  64.362  50.861  12.382   5.126  -4.977   1.811  H382  NJJ  76  
NJJ  H392  H34  H  0  0  N  N  N  73.858  51.319  13.276   0.287   3.133  -1.863  H392  NJJ  77  
NJJ  H391  H35  H  0  0  N  N  N  73.630  51.856  14.975  -0.251   4.788  -1.485  H391  NJJ  78  
NJJ  H393  H36  H  0  0  N  N  N  72.238  51.851  13.840   0.553   4.445  -3.036  H393  NJJ  79  
NJJ  H403  H37  H  0  0  N  N  N  74.963  54.221  17.204   5.342   2.391  -2.364  H403  NJJ  80  
NJJ  H402  H38  H  0  0  N  N  N  75.163  53.463  15.587   5.347   3.839  -3.399  H402  NJJ  81  
NJJ  H401  H39  H  0  0  N  N  N  75.223  55.251  15.755   6.415   3.757  -1.977  H401  NJJ  82  
NJJ  H411  H40  H  0  0  N  N  N  67.088  49.532  12.177   4.146  -4.953  -1.078  H411  NJJ  83  
NJJ  H191  H41  H  0  0  N  N  N  71.701  60.030  16.495  -1.498  -0.820  -0.345  H191  NJJ  84  
NJJ  H171  H42  H  0  0  N  N  N  71.535  59.585  14.371   1.014  -0.416   1.271  H171  NJJ  85  
NJJ  H421  H43  H  0  0  N  N  N  67.262  51.241  10.639   2.709  -4.948   1.445  H421  NJJ  86  
NJJ  H431  H44  H  0  0  N  N  N  63.844  48.618  12.544   6.073  -7.030   1.041  H431  NJJ  87  
#   #
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
NJJ  O42  C41   SING  N  N   1  
NJJ  C41  C38   SING  N  N   2  
NJJ  C41  C01   SING  N  N   3  
NJJ  O43  C38   SING  N  N   4  
NJJ  C06  C01   DOUB  Y  N   5  
NJJ  C06  C05   SING  Y  N   6  
NJJ  C01  C02   SING  Y  N   7  
NJJ  C14  C39   SING  N  N   8  
NJJ  C14  C12   SING  N  N   9  
NJJ  C05  C04   DOUB  Y  N  10  
NJJ  O17  C16   SING  N  N  11  
NJJ  C02  C03   DOUB  Y  N  12  
NJJ  C11  C12   SING  N  N  13  
NJJ  C11  N10   SING  N  N  14  
NJJ  C15  C16   SING  N  N  15  
NJJ  C15  N10   SING  N  N  16  
NJJ  C12  C13   SING  N  N  17  
NJJ  C16  C18   SING  N  N  18  
NJJ  C04  C03   SING  Y  N  19  
NJJ  C04  S07   SING  N  N  20  
NJJ  N10  S07   SING  N  N  21  
NJJ  C13  C40   SING  N  N  22  
NJJ  S07  O08   DOUB  N  N  23  
NJJ  S07  O09   DOUB  N  N  24  
NJJ  C18  C31   SING  N  N  25  
NJJ  C18  N19   SING  N  N  26  
NJJ  C31  C32   SING  N  N  27  
NJJ  N19  C20   SING  N  N  28  
NJJ  C20  O22   SING  N  N  29  
NJJ  C20  O21   DOUB  N  N  30  
NJJ  C32  C33   DOUB  Y  N  31  
NJJ  C32  C37   SING  Y  N  32  
NJJ  O22  C23   SING  N  N  33  
NJJ  C33  C34   SING  Y  N  34  
NJJ  C37  C36   DOUB  Y  N  35  
NJJ  C24  O25   SING  N  N  36  
NJJ  C24  C23   SING  N  N  37  
NJJ  O25  C27   SING  N  N  38  
NJJ  C23  C26   SING  N  N  39  
NJJ  C29  O30   SING  N  N  40  
NJJ  C29  C28   SING  N  N  41  
NJJ  O30  C27   SING  N  N  42  
NJJ  C34  C35   DOUB  Y  N  43  
NJJ  C27  C26   SING  N  N  44  
NJJ  C36  C35   SING  Y  N  45  
NJJ  C26  C28   SING  N  N  46  
NJJ  C13  H132  SING  N  N  47  
NJJ  C13  H131  SING  N  N  48  
NJJ  C15  H152  SING  N  N  49  
NJJ  C15  H151  SING  N  N  50  
NJJ  C24  H241  SING  N  N  51  
NJJ  C24  H242  SING  N  N  52  
NJJ  C26  H261  SING  N  N  53  
NJJ  C28  H282  SING  N  N  54  
NJJ  C28  H281  SING  N  N  55  
NJJ  C02  H021  SING  N  N  56  
NJJ  C03  H031  SING  N  N  57  
NJJ  C05  H051  SING  N  N  58  
NJJ  C06  H061  SING  N  N  59  
NJJ  C11  H112  SING  N  N  60  
NJJ  C11  H111  SING  N  N  61  
NJJ  C12  H121  SING  N  N  62  
NJJ  C14  H141  SING  N  N  63  
NJJ  C14  H142  SING  N  N  64  
NJJ  C16  H161  SING  N  N  65  
NJJ  C18  H181  SING  N  N  66  
NJJ  C23  H231  SING  N  N  67  
NJJ  C27  H271  SING  N  N  68  
NJJ  C29  H291  SING  N  N  69  
NJJ  C29  H292  SING  N  N  70  
NJJ  C31  H312  SING  N  N  71  
NJJ  C31  H311  SING  N  N  72  
NJJ  C33  H331  SING  N  N  73  
NJJ  C34  H341  SING  N  N  74  
NJJ  C35  H351  SING  N  N  75  
NJJ  C36  H361  SING  N  N  76  
NJJ  C37  H371  SING  N  N  77  
NJJ  C38  H381  SING  N  N  78  
NJJ  C38  H382  SING  N  N  79  
NJJ  C39  H392  SING  N  N  80  
NJJ  C39  H391  SING  N  N  81  
NJJ  C39  H393  SING  N  N  82  
NJJ  C40  H403  SING  N  N  83  
NJJ  C40  H402  SING  N  N  84  
NJJ  C40  H401  SING  N  N  85  
NJJ  C41  H411  SING  N  N  86  
NJJ  N19  H191  SING  N  N  87  
NJJ  O17  H171  SING  N  N  88  
NJJ  O42  H421  SING  N  N  89  
NJJ  O43  H431  SING  N  N  90  
#   #
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
NJJ  SMILES            ACDLabs               12.01  "C(C)C(CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc(cc4)C(CO)O)(=O)=O)CC"  
NJJ  InChI             InChI                 1.03   "InChI=1S/C31H44N2O9S/c1-3-21(4-2)17-33(43(38,39)24-12-10-23(11-13-24)28(36)19-34)18-27(35)26(16-22-8-6-5-7-9-22)32-31(37)42-29-20-41-30-25(29)14-15-40-30/h5-13,21,25-30,34-36H,3-4,14-20H2,1-2H3,(H,32,37)/t25-,26-,27+,28+,29-,30+/m0/s1"  
NJJ  InChIKey          InChI                 1.03   MUFRSZQYYJFBJT-XBSCKGQLSA-N  
NJJ  SMILES_CANONICAL  CACTVS                3.385  "CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](O)CO"  
NJJ  SMILES            CACTVS                3.385  "CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](O)CO"  
NJJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC(CC)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@@H](CO)O"  
NJJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(CO)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
NJJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate"  
NJJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[4-[(1~{S})-1,2-bis(oxidanyl)ethyl]phenyl]sulfonyl-(2-ethylbutyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NJJ  "Create component"  2019-05-14  RCSB  
NJJ  "Initial release"   2019-08-21  RCSB  
##
