data_NFJ
#

_chem_comp.id                                   NFJ
_chem_comp.name                                 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H44 N2 O8 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                       604.755
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NFJ
_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       6OXW
_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
NFJ  C13   C1   C  0  1  N  N  N  73.446  53.941  13.087   4.845   3.429  -1.476  C13   NFJ   1  
NFJ  C15   C2   C  0  1  N  N  N  70.112  57.120  14.046   1.614   1.734   0.185  C15   NFJ   2  
NFJ  C20   C3   C  0  1  N  N  N  72.709  59.033  17.599  -3.080   0.463  -0.229  C20   NFJ   3  
NFJ  C24   C4   C  0  1  N  N  N  75.884  60.467  18.840  -5.689   0.634  -2.140  C24   NFJ   4  
NFJ  C26   C5   C  0  1  N  N  S  74.031  60.663  20.175  -6.369  -1.139  -0.687  C26   NFJ   5  
NFJ  C28   C6   C  0  1  N  N  N  72.701  60.885  20.201  -5.716  -2.310   0.072  C28   NFJ   6  
NFJ  C01   C7   C  0  1  Y  N  N  66.480  52.232  12.974   3.728  -3.698   0.260  C01   NFJ   7  
NFJ  C02   C8   C  0  1  Y  N  N  67.529  51.615  13.920   4.328  -3.023  -0.787  C02   NFJ   8  
NFJ  C03   C9   C  0  1  Y  N  N  68.386  52.534  14.800   4.454  -1.648  -0.739  C03   NFJ   9  
NFJ  C04   C10  C  0  1  Y  N  N  68.180  54.043  14.729   3.982  -0.947   0.355  C04   NFJ  10  
NFJ  C05   C11  C  0  1  Y  N  N  67.129  54.673  13.765   3.382  -1.622   1.401  C05   NFJ  11  
NFJ  C06   C12  C  0  1  Y  N  N  66.284  53.765  12.899   3.255  -2.998   1.354  C06   NFJ  12  
NFJ  C11   C13  C  0  1  N  N  N  71.155  54.810  13.859   3.070   1.720  -1.893  C11   NFJ  13  
NFJ  C12   C14  C  0  1  N  N  N  72.719  54.932  14.044   3.462   3.187  -2.085  C12   NFJ  14  
NFJ  C14   C15  C  0  1  N  N  N  73.109  54.659  15.555   2.435   4.084  -1.391  C14   NFJ  15  
NFJ  C16   C16  C  0  1  N  N  R  71.024  58.191  14.629   0.590   0.666  -0.207  C16   NFJ  16  
NFJ  C18   C17  C  0  1  N  N  S  70.662  58.472  16.085  -0.785   1.053   0.340  C18   NFJ  17  
NFJ  C23   C18  C  0  1  N  N  R  74.467  59.889  19.170  -5.374   0.048  -0.741  C23   NFJ  18  
NFJ  C27   C19  C  0  1  N  N  R  74.669  62.066  19.900  -6.400  -1.609  -2.168  C27   NFJ  19  
NFJ  C29   C20  C  0  1  N  N  N  72.431  62.148  19.321  -5.516  -3.395  -1.008  C29   NFJ  20  
NFJ  C31   C21  C  0  1  N  N  N  69.305  59.160  16.208  -0.749   1.035   1.870  C31   NFJ  21  
NFJ  C32   C22  C  0  1  Y  N  N  69.091  59.586  17.726  -2.064   1.534   2.409  C32   NFJ  22  
NFJ  C33   C23  C  0  1  Y  N  N  69.166  61.065  18.130  -3.093   0.643   2.655  C33   NFJ  23  
NFJ  C34   C24  C  0  1  Y  N  N  68.956  61.473  19.605  -4.300   1.100   3.150  C34   NFJ  24  
NFJ  C35   C25  C  0  1  Y  N  N  68.670  60.399  20.665  -4.478   2.448   3.400  C35   NFJ  25  
NFJ  C36   C26  C  0  1  Y  N  N  68.594  58.919  20.259  -3.450   3.338   3.155  C36   NFJ  26  
NFJ  C37   C27  C  0  1  Y  N  N  68.804  58.512  18.787  -2.241   2.881   2.665  C37   NFJ  27  
NFJ  C38   C28  C  0  1  N  N  N  64.134  51.667  12.356   4.688  -5.846   1.043  C38   NFJ  28  
NFJ  C39   C29  C  0  1  N  N  N  74.653  54.903  15.744   1.073   3.918  -2.067  C39   NFJ  29  
NFJ  C40   C30  C  0  1  N  N  N  73.165  52.477  13.465   5.898   2.671  -2.286  C40   NFJ  30  
NFJ  C41   C31  C  0  1  N  N  R  65.623  51.338  12.093   3.584  -5.198   0.206  C41   NFJ  31  
NFJ  N10   N1   N  0  1  N  N  N  70.448  55.808  14.687   2.894   1.445  -0.465  N10   NFJ  32  
NFJ  N19   N2   N  0  1  N  N  N  71.669  59.424  16.602  -1.787   0.095  -0.135  N19   NFJ  33  
NFJ  O08   O1   O  0  1  N  N  N  69.860  54.410  16.921   3.917   1.184   1.766  O08   NFJ  34  
NFJ  O09   O2   O  0  1  N  N  N  68.459  56.215  16.448   5.335   1.124  -0.291  O09   NFJ  35  
NFJ  O17   O3   O  0  1  N  N  N  70.905  59.385  13.878   0.983  -0.594   0.339  O17   NFJ  36  
NFJ  O21   O4   O  0  1  N  N  N  72.730  57.948  18.105  -3.415   1.589   0.081  O21   NFJ  37  
NFJ  O22   O5   O  0  1  N  N  N  73.658  60.031  17.915  -4.000  -0.417  -0.665  O22   NFJ  38  
NFJ  O25   O6   O  0  1  N  N  N  75.690  61.830  18.829  -5.965  -0.503  -2.971  O25   NFJ  39  
NFJ  O30   O7   O  0  1  N  N  N  73.555  62.948  19.435  -5.404  -2.650  -2.249  O30   NFJ  40  
NFJ  O42   O8   O  0  1  N  N  N  65.944  51.597  10.777   2.308  -5.573   0.727  O42   NFJ  41  
NFJ  S07   S1   S  0  1  N  N  N  69.241  55.159  15.788   4.144   0.806   0.415  S07   NFJ  42  
NFJ  H131  H1   H  0  0  N  N  N  74.530  54.122  13.142   5.069   4.495  -1.496  H131  NFJ  43  
NFJ  H132  H2   H  0  0  N  N  N  73.097  54.117  12.059   4.855   3.075  -0.445  H132  NFJ  44  
NFJ  H151  H3   H  0  0  N  N  N  69.062  57.375  14.251   1.257   2.713  -0.134  H151  NFJ  45  
NFJ  H152  H4   H  0  0  N  N  N  70.267  57.052  12.959   1.746   1.730   1.267  H152  NFJ  46  
NFJ  H242  H5   H  0  0  N  N  N  76.232  60.113  17.858  -6.561   1.286  -2.089  H242  NFJ  47  
NFJ  H241  H6   H  0  0  N  N  N  76.613  60.181  19.613  -4.828   1.184  -2.522  H241  NFJ  48  
NFJ  H261  H7   H  0  0  N  N  N  74.396  60.303  21.148  -7.345  -0.862  -0.288  H261  NFJ  49  
NFJ  H281  H8   H  0  0  N  N  N  72.368  61.066  21.234  -4.756  -2.006   0.490  H281  NFJ  50  
NFJ  H282  H9   H  0  0  N  N  N  72.165  60.017  19.790  -6.377  -2.670   0.860  H282  NFJ  51  
NFJ  H021  H10  H  0  0  N  N  N  67.660  50.544  13.963   4.697  -3.570  -1.641  H021  NFJ  52  
NFJ  H031  H11  H  0  0  N  N  N  69.128  52.116  15.464   4.923  -1.120  -1.557  H031  NFJ  53  
NFJ  H051  H12  H  0  0  N  N  N  67.006  55.745  13.716   3.013  -1.075   2.256  H051  NFJ  54  
NFJ  H061  H13  H  0  0  N  N  N  65.547  54.185  12.231   2.787  -3.526   2.172  H061  NFJ  55  
NFJ  H111  H14  H  0  0  N  N  N  70.903  54.976  12.801   2.136   1.522  -2.418  H111  NFJ  56  
NFJ  H112  H15  H  0  0  N  N  N  70.834  53.801  14.158   3.855   1.079  -2.293  H112  NFJ  57  
NFJ  H121  H16  H  0  0  N  N  N  73.021  55.958  13.787   3.488   3.420  -3.149  H121  NFJ  58  
NFJ  H141  H17  H  0  0  N  N  N  72.546  55.341  16.209   2.357   3.802  -0.341  H141  NFJ  59  
NFJ  H142  H18  H  0  0  N  N  N  72.867  53.618  15.815   2.753   5.124  -1.465  H142  NFJ  60  
NFJ  H161  H19  H  0  0  N  N  N  72.061  57.825  14.592   0.541   0.592  -1.294  H161  NFJ  61  
NFJ  H181  H20  H  0  0  N  N  N  70.669  57.538  16.666  -1.046   2.053  -0.005  H181  NFJ  62  
NFJ  H231  H21  H  0  0  N  N  N  74.558  58.829  19.451  -5.584   0.773   0.045  H231  NFJ  63  
NFJ  H271  H22  H  0  0  N  N  N  75.135  62.460  20.815  -7.387  -1.970  -2.458  H271  NFJ  64  
NFJ  H291  H23  H  0  0  N  N  N  71.543  62.684  19.687  -4.595  -3.943  -0.810  H291  NFJ  65  
NFJ  H292  H24  H  0  0  N  N  N  72.276  61.855  18.272  -6.364  -4.078  -1.051  H292  NFJ  66  
NFJ  H311  H25  H  0  0  N  N  N  69.282  60.052  15.565  -0.576   0.017   2.217  H311  NFJ  67  
NFJ  H312  H26  H  0  0  N  N  N  68.508  58.466  15.901   0.056   1.681   2.221  H312  NFJ  68  
NFJ  H331  H27  H  0  0  N  N  N  69.365  61.820  17.384  -2.953  -0.410   2.459  H331  NFJ  69  
NFJ  H341  H28  H  0  0  N  N  N  69.010  62.513  19.891  -5.103   0.404   3.340  H341  NFJ  70  
NFJ  H351  H29  H  0  0  N  N  N  68.522  60.684  21.696  -5.422   2.805   3.786  H351  NFJ  71  
NFJ  H361  H30  H  0  0  N  N  N  68.393  58.164  21.005  -3.589   4.391   3.351  H361  NFJ  72  
NFJ  H371  H31  H  0  0  N  N  N  68.749  57.472  18.501  -1.436   3.576   2.478  H371  NFJ  73  
NFJ  H381  H32  H  0  0  N  N  N  63.892  51.456  13.408   5.662  -5.560   0.645  H381  NFJ  74  
NFJ  H383  H33  H  0  0  N  N  N  63.951  52.731  12.144   4.605  -5.511   2.077  H383  NFJ  75  
NFJ  H382  H34  H  0  0  N  N  N  63.501  51.048  11.703   4.584  -6.931   1.004  H382  NFJ  76  
NFJ  H393  H35  H  0  0  N  N  N  74.929  54.715  16.792   0.725   2.893  -1.936  H393  NFJ  77  
NFJ  H391  H36  H  0  0  N  N  N  75.215  54.221  15.089   0.357   4.605  -1.616  H391  NFJ  78  
NFJ  H392  H37  H  0  0  N  N  N  74.894  55.944  15.483   1.166   4.136  -3.131  H392  NFJ  79  
NFJ  H401  H38  H  0  0  N  N  N  73.694  51.810  12.768   6.885   2.857  -1.863  H401  NFJ  80  
NFJ  H402  H39  H  0  0  N  N  N  73.516  52.289  14.490   5.684   1.603  -2.252  H402  NFJ  81  
NFJ  H403  H40  H  0  0  N  N  N  72.084  52.285  13.407   5.876   3.013  -3.321  H403  NFJ  82  
NFJ  H411  H41  H  0  0  N  N  N  65.808  50.285  12.352   3.668  -5.533  -0.828  H411  NFJ  83  
NFJ  H191  H42  H  0  0  N  N  N  71.653  60.367  16.270  -1.519  -0.804  -0.383  H191  NFJ  84  
NFJ  H171  H43  H  0  0  N  N  N  71.476  60.049  14.246   0.972  -0.625   1.305  H171  NFJ  85  
NFJ  H421  H44  H  0  0  N  N  N  66.859  51.392  10.628   2.146  -6.527   0.723  H421  NFJ  86  
#   #
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
NFJ  O42  C41   SING  N  N   1  
NFJ  C41  C38   SING  N  N   2  
NFJ  C41  C01   SING  N  N   3  
NFJ  C06  C01   DOUB  Y  N   4  
NFJ  C06  C05   SING  Y  N   5  
NFJ  C01  C02   SING  Y  N   6  
NFJ  C13  C40   SING  N  N   7  
NFJ  C13  C12   SING  N  N   8  
NFJ  C05  C04   DOUB  Y  N   9  
NFJ  C11  C12   SING  N  N  10  
NFJ  C11  N10   SING  N  N  11  
NFJ  O17  C16   SING  N  N  12  
NFJ  C02  C03   DOUB  Y  N  13  
NFJ  C12  C14   SING  N  N  14  
NFJ  C15  C16   SING  N  N  15  
NFJ  C15  N10   SING  N  N  16  
NFJ  C16  C18   SING  N  N  17  
NFJ  N10  S07   SING  N  N  18  
NFJ  C04  C03   SING  Y  N  19  
NFJ  C04  S07   SING  N  N  20  
NFJ  C14  C39   SING  N  N  21  
NFJ  S07  O09   DOUB  N  N  22  
NFJ  S07  O08   DOUB  N  N  23  
NFJ  C18  C31   SING  N  N  24  
NFJ  C18  N19   SING  N  N  25  
NFJ  C31  C32   SING  N  N  26  
NFJ  N19  C20   SING  N  N  27  
NFJ  C20  O22   SING  N  N  28  
NFJ  C20  O21   DOUB  N  N  29  
NFJ  C32  C33   DOUB  Y  N  30  
NFJ  C32  C37   SING  Y  N  31  
NFJ  O22  C23   SING  N  N  32  
NFJ  C33  C34   SING  Y  N  33  
NFJ  C37  C36   DOUB  Y  N  34  
NFJ  O25  C24   SING  N  N  35  
NFJ  O25  C27   SING  N  N  36  
NFJ  C24  C23   SING  N  N  37  
NFJ  C23  C26   SING  N  N  38  
NFJ  C29  O30   SING  N  N  39  
NFJ  C29  C28   SING  N  N  40  
NFJ  O30  C27   SING  N  N  41  
NFJ  C34  C35   DOUB  Y  N  42  
NFJ  C27  C26   SING  N  N  43  
NFJ  C26  C28   SING  N  N  44  
NFJ  C36  C35   SING  Y  N  45  
NFJ  C13  H131  SING  N  N  46  
NFJ  C13  H132  SING  N  N  47  
NFJ  C15  H151  SING  N  N  48  
NFJ  C15  H152  SING  N  N  49  
NFJ  C24  H242  SING  N  N  50  
NFJ  C24  H241  SING  N  N  51  
NFJ  C26  H261  SING  N  N  52  
NFJ  C28  H281  SING  N  N  53  
NFJ  C28  H282  SING  N  N  54  
NFJ  C02  H021  SING  N  N  55  
NFJ  C03  H031  SING  N  N  56  
NFJ  C05  H051  SING  N  N  57  
NFJ  C06  H061  SING  N  N  58  
NFJ  C11  H111  SING  N  N  59  
NFJ  C11  H112  SING  N  N  60  
NFJ  C12  H121  SING  N  N  61  
NFJ  C14  H141  SING  N  N  62  
NFJ  C14  H142  SING  N  N  63  
NFJ  C16  H161  SING  N  N  64  
NFJ  C18  H181  SING  N  N  65  
NFJ  C23  H231  SING  N  N  66  
NFJ  C27  H271  SING  N  N  67  
NFJ  C29  H291  SING  N  N  68  
NFJ  C29  H292  SING  N  N  69  
NFJ  C31  H311  SING  N  N  70  
NFJ  C31  H312  SING  N  N  71  
NFJ  C33  H331  SING  N  N  72  
NFJ  C34  H341  SING  N  N  73  
NFJ  C35  H351  SING  N  N  74  
NFJ  C36  H361  SING  N  N  75  
NFJ  C37  H371  SING  N  N  76  
NFJ  C38  H381  SING  N  N  77  
NFJ  C38  H383  SING  N  N  78  
NFJ  C38  H382  SING  N  N  79  
NFJ  C39  H393  SING  N  N  80  
NFJ  C39  H391  SING  N  N  81  
NFJ  C39  H392  SING  N  N  82  
NFJ  C40  H401  SING  N  N  83  
NFJ  C40  H402  SING  N  N  84  
NFJ  C40  H403  SING  N  N  85  
NFJ  C41  H411  SING  N  N  86  
NFJ  N19  H191  SING  N  N  87  
NFJ  O17  H171  SING  N  N  88  
NFJ  O42  H421  SING  N  N  89  
#   #
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
NFJ  SMILES            ACDLabs               12.01  "C(C)C(CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc(cc4)C(C)O)(=O)=O)CC"  
NFJ  InChI             InChI                 1.03   "InChI=1S/C31H44N2O8S/c1-4-22(5-2)18-33(42(37,38)25-13-11-24(12-14-25)21(3)34)19-28(35)27(17-23-9-7-6-8-10-23)32-31(36)41-29-20-40-30-26(29)15-16-39-30/h6-14,21-22,26-30,34-35H,4-5,15-20H2,1-3H3,(H,32,36)/t21-,26+,27+,28-,29+,30-/m1/s1"  
NFJ  InChIKey          InChI                 1.03   QJTBJHOQMPDSSA-NORYVHHUSA-N  
NFJ  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](C)O"  
NFJ  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](C)O"  
NFJ  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](C)O"  
NFJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)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
NFJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate"  
NFJ  "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-[2-ethylbutyl-[4-[(1~{R})-1-oxidanylethyl]phenyl]sulfonyl-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
NFJ  "Create component"  2019-05-14  RCSB  
NFJ  "Initial release"   2019-08-21  RCSB  
##
