data_HUO
#

_chem_comp.id                                   HUO
_chem_comp.name                                 "(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C33 H41 N5 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-02
_chem_comp.pdbx_modified_date                   2021-06-18
_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                       635.774
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HUO
_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       7E19
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
HUO  C8   C1   C  0  1  N  N  N  18.590  -21.874  -26.381    5.441   3.106   1.789  C8   HUO   1  
HUO  C5   C2   C  0  1  N  N  S  18.081  -19.910  -28.647    3.329   0.044   0.718  C5   HUO   2  
HUO  C4   C3   C  0  1  N  N  N  19.330  -18.093  -27.645    0.902   0.132   0.518  C4   HUO   3  
HUO  N3   N1   N  0  1  N  N  N  17.023  -22.374  -24.680    5.388   3.684  -0.538  N3   HUO   4  
HUO  C2   C4   C  0  1  N  N  N  19.399  -17.003  -24.888   -2.743   0.410   0.526  C2   HUO   5  
HUO  N1   N2   N  0  1  N  N  N  19.981  -16.517  -25.971   -1.475   0.339   0.075  N1   HUO   6  
HUO  C6   C5   C  0  1  N  N  N  16.980  -20.619  -27.840    3.669   1.332   1.469  C6   HUO   7  
HUO  C1   C6   C  0  1  N  N  S  20.190  -16.782  -23.612   -3.803   1.082  -0.309  C1   HUO   8  
HUO  C10  C7   C  0  1  N  N  N  16.471  -21.467  -25.498    4.783   2.486  -0.449  C10  HUO   9  
HUO  C11  C8   C  0  1  N  N  N  17.945  -20.046  -30.177    4.337  -1.021   1.065  C11  HUO  10  
HUO  C12  C9   C  0  1  Y  N  N  18.898  -19.360  -30.811    5.578  -1.142   0.284  C12  HUO  11  
HUO  C13  C10  C  0  1  Y  N  N  21.020  -19.119  -31.619    7.623  -1.932  -0.227  C13  HUO  12  
HUO  C14  C11  C  0  1  Y  N  N  20.547  -17.904  -31.946    7.499  -1.041  -1.305  C14  HUO  13  
HUO  C15  C12  C  0  1  Y  N  N  22.281  -19.446  -31.927    8.811  -2.697  -0.124  C15  HUO  14  
HUO  C16  C13  C  0  1  Y  N  N  23.132  -18.560  -32.577    9.799  -2.563  -1.047  C16  HUO  15  
HUO  C17  C14  C  0  1  Y  N  N  22.636  -17.309  -32.903    9.669  -1.676  -2.109  C17  HUO  16  
HUO  C18  C15  C  0  1  Y  N  N  21.318  -17.012  -32.569    8.527  -0.920  -2.240  C18  HUO  17  
HUO  C19  C16  C  0  1  N  N  N  20.110  -15.802  -28.302   -0.535  -1.888   0.444  C19  HUO  18  
HUO  C20  C17  C  0  1  N  N  N  20.073  -14.321  -27.919   -1.882  -2.470   0.876  C20  HUO  19  
HUO  C21  C18  C  0  1  N  N  N  18.627  -13.826  -28.004   -1.999  -3.912   0.379  C21  HUO  20  
HUO  C22  C19  C  0  1  N  N  N  20.893  -13.523  -28.910   -1.982  -2.447   2.403  C22  HUO  21  
HUO  C23  C20  C  0  1  N  N  N  19.780  -14.788  -22.248   -6.135   0.599  -0.824  C23  HUO  22  
HUO  C24  C21  C  0  1  N  N  N  20.336  -18.090  -22.888   -3.765   2.592  -0.063  C24  HUO  23  
HUO  C25  C22  C  0  1  N  N  N  21.225  -17.850  -21.653   -3.899   2.868   1.436  C25  HUO  24  
HUO  C26  C23  C  0  1  N  N  N  20.941  -19.122  -23.828   -2.437   3.157  -0.569  C26  HUO  25  
HUO  C27  C24  C  0  1  N  N  N  19.589  -12.965  -20.859   -8.392   0.194  -1.487  C27  HUO  26  
HUO  C28  C25  C  0  1  Y  N  N  20.535  -13.353  -19.704   -9.666  -0.386  -0.929  C28  HUO  27  
HUO  C29  C26  C  0  1  Y  N  N  21.924  -13.353  -19.907   -9.934  -1.734  -1.076  C29  HUO  28  
HUO  C3   C27  C  0  1  N  N  S  19.332  -16.621  -27.264   -0.469  -0.410   0.832  C3   HUO  29  
HUO  C30  C28  C  0  1  Y  N  N  22.796  -13.691  -18.878  -11.103  -2.266  -0.565  C30  HUO  30  
HUO  C31  C29  C  0  1  Y  N  N  22.251  -14.030  -17.637  -12.004  -1.450   0.094  C31  HUO  31  
HUO  C32  C30  C  0  1  Y  N  N  20.869  -14.040  -17.423  -11.735  -0.102   0.241  C32  HUO  32  
HUO  C33  C31  C  0  1  Y  N  N  19.999  -13.695  -18.464  -10.564   0.429  -0.266  C33  HUO  33  
HUO  C7   C32  C  0  1  N  N  S  17.516  -20.803  -26.397    4.984   1.903   0.932  C7   HUO  34  
HUO  C9   C33  C  0  1  N  N  N  18.484  -22.378  -24.934    6.054   4.039   0.721  C9   HUO  35  
HUO  N2   N3   N  0  1  N  N  N  18.208  -18.511  -28.234    1.990  -0.407   1.104  N2   HUO  36  
HUO  N4   N4   N  0  1  Y  N  N  20.106  -19.893  -30.996    6.560  -1.930   0.574  N4   HUO  37  
HUO  N5   N5   N  0  1  N  N  N  19.373  -15.952  -22.751   -5.120   0.560   0.063  N5   HUO  38  
HUO  O1   O1   O  0  1  N  N  N  18.293  -17.555  -24.879   -3.031  -0.066   1.603  O1   HUO  39  
HUO  O2   O2   O  0  1  N  N  N  20.316  -18.805  -27.442    1.027   1.052  -0.261  O2   HUO  40  
HUO  O3   O3   O  0  1  N  N  N  17.523  -21.107  -30.640    4.126  -1.779   1.988  O3   HUO  41  
HUO  O4   O4   O  0  1  N  N  N  15.277  -21.195  -25.528    4.166   1.952  -1.346  O4   HUO  42  
HUO  O5   O5   O  0  1  N  N  N  18.941  -14.110  -21.428   -7.346   0.119  -0.482  O5   HUO  43  
HUO  O6   O6   O  0  1  N  N  N  20.894  -14.343  -22.517   -5.957   1.067  -1.931  O6   HUO  44  
HUO  S1   S1   S  0  1  Y  N  N  18.927  -17.821  -31.415    5.935  -0.239  -1.182  S1   HUO  45  
HUO  H1   H1   H  0  1  N  N  N  18.373  -22.674  -27.104    4.591   3.581   2.280  H1   HUO  46  
HUO  H2   H2   H  0  1  N  N  N  19.584  -21.452  -26.589    6.192   2.803   2.519  H2   HUO  47  
HUO  H3   H3   H  0  1  N  N  N  19.024  -20.409  -28.380    3.354   0.231  -0.356  H3   HUO  48  
HUO  H4   H4   H  0  1  N  N  N  16.537  -22.945  -24.018    5.384   4.241  -1.331  H4   HUO  49  
HUO  H5   H5   H  0  1  N  N  N  20.875  -16.075  -25.898   -1.228   0.784  -0.751  H5   HUO  50  
HUO  H6   H6   H  0  1  N  N  N  16.067  -20.005  -27.828    2.871   2.060   1.322  H6   HUO  51  
HUO  H7   H7   H  0  1  N  N  N  16.757  -21.599  -28.287    3.774   1.117   2.532  H7   HUO  52  
HUO  H8   H8   H  0  1  N  N  N  21.169  -16.327  -23.824   -3.616   0.881  -1.364  H8   HUO  53  
HUO  H9   H9   H  0  1  N  N  N  22.648  -20.427  -31.663    8.932  -3.392   0.694  H9   HUO  54  
HUO  H10  H10  H  0  1  N  N  N  24.147  -18.838  -32.820   10.699  -3.153  -0.953  H10  HUO  55  
HUO  H11  H11  H  0  1  N  N  N  23.257  -16.581  -33.404   10.464  -1.582  -2.834  H11  HUO  56  
HUO  H12  H12  H  0  1  N  N  N  20.913  -16.043  -32.819    8.428  -0.232  -3.066  H12  HUO  57  
HUO  H13  H13  H  0  1  N  N  N  19.651  -15.936  -29.293    0.271  -2.430   0.940  H13  HUO  58  
HUO  H14  H14  H  0  1  N  N  N  21.154  -16.146  -28.332   -0.426  -1.985  -0.636  H14  HUO  59  
HUO  H15  H15  H  0  1  N  N  N  20.462  -14.183  -26.899   -2.689  -1.872   0.451  H15  HUO  60  
HUO  H16  H16  H  0  1  N  N  N  18.004  -14.389  -27.293   -1.192  -4.509   0.804  H16  HUO  61  
HUO  H17  H17  H  0  1  N  N  N  18.591  -12.755  -27.755   -2.959  -4.326   0.687  H17  HUO  62  
HUO  H18  H18  H  0  1  N  N  N  18.247  -13.978  -29.025   -1.928  -3.928  -0.709  H18  HUO  63  
HUO  H19  H19  H  0  1  N  N  N  20.867  -12.458  -28.635   -1.175  -3.044   2.828  H19  HUO  64  
HUO  H20  H20  H  0  1  N  N  N  21.933  -13.880  -28.896   -1.898  -1.420   2.757  H20  HUO  65  
HUO  H21  H21  H  0  1  N  N  N  20.475  -13.651  -29.919   -2.942  -2.861   2.711  H21  HUO  66  
HUO  H22  H22  H  0  1  N  N  N  19.347  -18.438  -22.555   -4.589   3.067  -0.595  H22  HUO  67  
HUO  H23  H23  H  0  1  N  N  N  20.753  -17.100  -21.001   -3.075   2.392   1.968  H23  HUO  68  
HUO  H24  H24  H  0  1  N  N  N  21.345  -18.793  -21.099   -3.872   3.943   1.611  H24  HUO  69  
HUO  H25  H25  H  0  1  N  N  N  22.211  -17.486  -21.977   -4.845   2.465   1.796  H25  HUO  70  
HUO  H26  H26  H  0  1  N  N  N  21.049  -20.081  -23.300   -1.612   2.662  -0.057  H26  HUO  71  
HUO  H27  H27  H  0  1  N  N  N  20.282  -19.255  -24.699   -2.354   2.985  -1.642  H27  HUO  72  
HUO  H28  H28  H  0  1  N  N  N  21.929  -18.776  -24.165   -2.398   4.228  -0.369  H28  HUO  73  
HUO  H29  H29  H  0  1  N  N  N  20.173  -12.461  -21.643   -8.090  -0.372  -2.368  H29  HUO  74  
HUO  H30  H30  H  0  1  N  N  N  18.822  -12.277  -20.474   -8.556   1.235  -1.763  H30  HUO  75  
HUO  H31  H31  H  0  1  N  N  N  22.321  -13.087  -20.876   -9.230  -2.372  -1.590  H31  HUO  76  
HUO  H32  H32  H  0  1  N  N  N  18.297  -16.253  -27.208   -0.665  -0.305   1.899  H32  HUO  77  
HUO  H33  H33  H  0  1  N  N  N  23.865  -13.691  -19.034  -11.313  -3.319  -0.680  H33  HUO  78  
HUO  H34  H34  H  0  1  N  N  N  22.912  -14.290  -16.824  -12.917  -1.865   0.493  H34  HUO  79  
HUO  H35  H35  H  0  1  N  N  N  20.474  -14.314  -16.456  -12.439   0.536   0.755  H35  HUO  80  
HUO  H36  H36  H  0  1  N  N  N  18.930  -13.694  -18.309  -10.353   1.482  -0.148  H36  HUO  81  
HUO  H37  H37  H  0  1  N  N  N  17.874  -19.853  -25.975    5.754   1.132   0.915  H37  HUO  82  
HUO  H38  H38  H  0  1  N  N  N  18.898  -23.393  -24.838    5.856   5.081   0.972  H38  HUO  83  
HUO  H39  H39  H  0  1  N  N  N  19.007  -21.702  -24.241    7.127   3.867   0.641  H39  HUO  84  
HUO  H40  H40  H  0  1  N  N  N  17.456  -17.871  -28.393    1.886  -1.094   1.781  H40  HUO  85  
HUO  H41  H41  H  0  1  N  N  N  18.453  -16.270  -22.522   -5.262   0.186   0.946  H41  HUO  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
HUO  C17  C16  DOUB  Y  N   1  
HUO  C17  C18  SING  Y  N   2  
HUO  C16  C15  SING  Y  N   3  
HUO  C18  C14  DOUB  Y  N   4  
HUO  C14  C13  SING  Y  N   5  
HUO  C14  S1   SING  Y  N   6  
HUO  C15  C13  DOUB  Y  N   7  
HUO  C13  N4   SING  Y  N   8  
HUO  S1   C12  SING  Y  N   9  
HUO  N4   C12  DOUB  Y  N  10  
HUO  C12  C11  SING  N  N  11  
HUO  O3   C11  DOUB  N  N  12  
HUO  C11  C5   SING  N  N  13  
HUO  C22  C20  SING  N  N  14  
HUO  C5   N2   SING  N  N  15  
HUO  C5   C6   SING  N  N  16  
HUO  C19  C20  SING  N  N  17  
HUO  C19  C3   SING  N  N  18  
HUO  N2   C4   SING  N  N  19  
HUO  C21  C20  SING  N  N  20  
HUO  C6   C7   SING  N  N  21  
HUO  C4   O2   DOUB  N  N  22  
HUO  C4   C3   SING  N  N  23  
HUO  C3   N1   SING  N  N  24  
HUO  C7   C8   SING  N  N  25  
HUO  C7   C10  SING  N  N  26  
HUO  C8   C9   SING  N  N  27  
HUO  N1   C2   SING  N  N  28  
HUO  O4   C10  DOUB  N  N  29  
HUO  C10  N3   SING  N  N  30  
HUO  C9   N3   SING  N  N  31  
HUO  C2   O1   DOUB  N  N  32  
HUO  C2   C1   SING  N  N  33  
HUO  C26  C24  SING  N  N  34  
HUO  C1   C24  SING  N  N  35  
HUO  C1   N5   SING  N  N  36  
HUO  C24  C25  SING  N  N  37  
HUO  N5   C23  SING  N  N  38  
HUO  O6   C23  DOUB  N  N  39  
HUO  C23  O5   SING  N  N  40  
HUO  O5   C27  SING  N  N  41  
HUO  C27  C28  SING  N  N  42  
HUO  C29  C28  DOUB  Y  N  43  
HUO  C29  C30  SING  Y  N  44  
HUO  C28  C33  SING  Y  N  45  
HUO  C30  C31  DOUB  Y  N  46  
HUO  C33  C32  DOUB  Y  N  47  
HUO  C31  C32  SING  Y  N  48  
HUO  C8   H1   SING  N  N  49  
HUO  C8   H2   SING  N  N  50  
HUO  C5   H3   SING  N  N  51  
HUO  N3   H4   SING  N  N  52  
HUO  N1   H5   SING  N  N  53  
HUO  C6   H6   SING  N  N  54  
HUO  C6   H7   SING  N  N  55  
HUO  C1   H8   SING  N  N  56  
HUO  C15  H9   SING  N  N  57  
HUO  C16  H10  SING  N  N  58  
HUO  C17  H11  SING  N  N  59  
HUO  C18  H12  SING  N  N  60  
HUO  C19  H13  SING  N  N  61  
HUO  C19  H14  SING  N  N  62  
HUO  C20  H15  SING  N  N  63  
HUO  C21  H16  SING  N  N  64  
HUO  C21  H17  SING  N  N  65  
HUO  C21  H18  SING  N  N  66  
HUO  C22  H19  SING  N  N  67  
HUO  C22  H20  SING  N  N  68  
HUO  C22  H21  SING  N  N  69  
HUO  C24  H22  SING  N  N  70  
HUO  C25  H23  SING  N  N  71  
HUO  C25  H24  SING  N  N  72  
HUO  C25  H25  SING  N  N  73  
HUO  C26  H26  SING  N  N  74  
HUO  C26  H27  SING  N  N  75  
HUO  C26  H28  SING  N  N  76  
HUO  C27  H29  SING  N  N  77  
HUO  C27  H30  SING  N  N  78  
HUO  C29  H31  SING  N  N  79  
HUO  C3   H32  SING  N  N  80  
HUO  C30  H33  SING  N  N  81  
HUO  C31  H34  SING  N  N  82  
HUO  C32  H35  SING  N  N  83  
HUO  C33  H36  SING  N  N  84  
HUO  C7   H37  SING  N  N  85  
HUO  C9   H38  SING  N  N  86  
HUO  C9   H39  SING  N  N  87  
HUO  N2   H40  SING  N  N  88  
HUO  N5   H41  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
HUO  InChI             InChI                 1.03   "InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m0/s1"  
HUO  InChIKey          InChI                 1.03   KSCRVOKQPYZBHZ-IXPOFIJOSA-N  
HUO  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c3sc4ccccc4n3"  
HUO  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C(=O)c3sc4ccccc4n3"  
HUO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C(C)C)NC(=O)OCc4ccccc4"  
HUO  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)c2nc3ccccc3s2)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4"  
#
_pdbx_chem_comp_identifier.comp_id          HUO
_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       "(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-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
HUO  "Create component"  2021-02-02  PDBJ  
HUO  "Initial release"   2021-06-23  RCSB  
##
