data_QHJ
#

_chem_comp.id                                   QHJ
_chem_comp.name                                 "(R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C42 H46 Cl N3 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-04
_chem_comp.pdbx_modified_date                   2021-04-30
_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                       756.349
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QHJ
_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       6UVH
_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
QHJ  N1   N1   N   0  1  N  N  N  49.269   2.651  21.850   -1.697  -0.463   1.378  N1   QHJ   1  
QHJ  C4   C1   C   0  1  Y  N  N  44.922  -2.872  30.188    6.157  -0.196  -1.746  C4   QHJ   2  
QHJ  C5   C2   C   0  1  Y  N  N  43.966  -2.282  29.354    7.020   0.653  -1.056  C5   QHJ   3  
QHJ  C6   C3   C   0  1  Y  N  N  43.331  -0.978  29.702    6.866   2.124  -1.171  C6   QHJ   4  
QHJ  C7   C4   C   0  1  Y  N  N  44.025   0.246  29.688    6.634   2.894  -0.033  C7   QHJ   5  
QHJ  C8   C5   C   0  1  N  N  N  45.525   0.351  29.602    6.538   2.233   1.319  C8   QHJ   6  
QHJ  C10  C6   C   0  1  Y  N  N  46.140   1.103  25.812    2.861   1.694   1.843  C10  QHJ   7  
QHJ  C13  C7   C   0  1  Y  N  N  47.385   2.204  23.541    0.438   0.391   2.216  C13  QHJ   8  
QHJ  C15  C8   C   0  1  N  N  N  49.917   3.447  20.834   -2.808  -1.213   1.523  C15  QHJ   9  
QHJ  C17  C9   C   0  1  N  N  N  48.567   5.727  18.179   -5.921  -1.728  -0.361  C17  QHJ  10  
QHJ  C20  C10  C   0  1  N  N  N  49.254   1.638  14.850   -8.999   2.089  -2.405  C20  QHJ  11  
QHJ  C21  C11  C   0  1  N  N  N  48.744   0.308  14.298   -9.469   3.542  -2.310  C21  QHJ  12  
QHJ  C22  C12  C   0  1  N  N  N  48.546  -0.728  15.408  -10.192   3.758  -0.979  C22  QHJ  13  
QHJ  C24  C13  C   0  1  N  N  N  48.842   0.998  17.234   -8.765   2.002   0.080  C24  QHJ  14  
QHJ  C26  C14  C   0  1  N  N  N  50.059   1.538  22.402   -1.416   0.188   0.096  C26  QHJ  15  
QHJ  C28  C15  C   0  1  Y  N  N  49.125  -0.386  21.055   -1.389  -1.504  -1.747  C28  QHJ  16  
QHJ  O5   O1   O   0  1  N  N  N  47.159   3.537  21.622   -1.143  -0.741   3.510  O5   QHJ  17  
QHJ  C14  C16  C   0  1  N  N  N  47.916   2.859  22.294   -0.849  -0.308   2.414  C14  QHJ  18  
QHJ  C27  C17  C   0  1  Y  N  N  50.224   0.372  21.451   -0.688  -0.774  -0.807  C27  QHJ  19  
QHJ  C33  C18  C   0  1  Y  N  N  51.480   0.006  20.976    0.682  -0.925  -0.694  C33  QHJ  20  
QHJ  C32  C19  C   0  1  Y  N  N  51.631  -1.088  20.138    1.350  -1.807  -1.523  C32  QHJ  21  
QHJ  C30  C20  C   0  1  Y  N  N  50.535  -1.849  19.742    0.649  -2.538  -2.464  C30  QHJ  22  
QHJ  C31  C21  C   0  1  N  N  N  50.698  -3.027  18.812    1.377  -3.499  -3.367  C31  QHJ  23  
QHJ  C29  C22  C   0  1  Y  N  N  49.281  -1.478  20.218   -0.722  -2.391  -2.572  C29  QHJ  24  
QHJ  O4   O2   O   0  1  N  N  N  51.106   3.287  20.585   -3.044  -1.749   2.588  O4   QHJ  25  
QHJ  N2   N2   N   0  1  N  N  N  49.136   4.344  20.198   -3.656  -1.368   0.488  N2   QHJ  26  
QHJ  C16  C23  C   0  1  N  N  R  49.667   5.272  19.208   -4.863  -2.184   0.645  C16  QHJ  27  
QHJ  C25  C24  C   0  1  N  N  N  50.275   6.502  19.898   -4.527  -3.632   0.400  C25  QHJ  28  
QHJ  O3   O3   O   0  1  N  N  N  49.895   6.754  21.060   -5.484  -4.568   0.490  O3   QHJ  29  
QHJ  O2   O4   O   0  1  N  N  N  51.115   7.168  19.244   -3.395  -3.950   0.122  O2   QHJ  30  
QHJ  S    S1   S   0  1  N  N  N  47.679   4.460  17.303   -6.326   0.015  -0.066  S    QHJ  31  
QHJ  O    O5   O   0  1  N  N  N  46.934   3.685  18.259   -6.947   0.126   1.207  O    QHJ  32  
QHJ  O1   O6   O   0  1  N  N  N  46.942   5.068  16.229   -5.177   0.801  -0.348  O1   QHJ  33  
QHJ  C18  C25  C   0  1  N  N  N  48.960   3.444  16.603   -7.572   0.333  -1.346  C18  QHJ  34  
QHJ  C19  C26  C   0  1  N  N  N  48.558   2.038  16.149   -8.042   1.786  -1.250  C19  QHJ  35  
QHJ  C23  C27  C   0  1  N  N  N  49.313  -0.344  16.667   -9.235   3.454   0.176  C23  QHJ  36  
QHJ  C12  C28  C   0  1  Y  N  N  46.142   1.580  23.446    0.459   1.746   1.883  C12  QHJ  37  
QHJ  C11  C29  C   0  1  Y  N  N  45.526   1.049  24.567    1.665   2.385   1.699  C11  QHJ  38  
QHJ  C34  C30  C   0  1  Y  N  N  47.998   2.276  24.791    1.641  -0.301   2.355  C34  QHJ  39  
QHJ  C35  C31  C   0  1  Y  N  N  47.398   1.731  25.928    2.846   0.352   2.170  C35  QHJ  40  
QHJ  C9   C32  C   0  1  N  N  N  45.467   0.442  26.991    4.150   2.447   1.641  C9   QHJ  41  
QHJ  C36  C33  C   0  1  N  N  N  48.114   1.803  27.252    4.121  -0.437   2.329  C36  QHJ  42  
QHJ  C37  C34  C   0  1  N  N  N  47.536   0.845  28.262    5.305   0.514   2.501  C37  QHJ  43  
QHJ  N    N3   N   0  1  N  N  N  46.039   0.912  28.294    5.261   1.515   1.423  N    QHJ  44  
QHJ  C38  C35  C   0  1  Y  N  N  43.315   1.430  29.885    6.492   4.262  -0.145  C38  QHJ  45  
QHJ  C39  C36  C   0  1  Y  N  N  41.957   1.405  30.161    6.580   4.870  -1.384  C39  QHJ  46  
QHJ  C40  C37  C   0  1  Y  N  N  41.291   0.205  30.234    6.811   4.110  -2.518  C40  QHJ  47  
QHJ  C41  C38  C   0  1  Y  N  N  41.961  -0.982  29.987    6.959   2.742  -2.416  C41  QHJ  48  
QHJ  C2   C39  C   0  1  Y  N  N  43.534  -3.004  28.234    8.028   0.116  -0.257  C2   QHJ  49  
QHJ  C1   C40  C   0  1  Y  N  N  44.005  -4.278  27.975    8.167  -1.253  -0.154  C1   QHJ  50  
QHJ  C3   C41  C   0  1  Y  N  N  45.406  -4.147  29.935    6.301  -1.564  -1.632  C3   QHJ  51  
QHJ  C    C42  C   0  1  Y  N  N  44.927  -4.841  28.836    7.307  -2.093  -0.841  C    QHJ  52  
QHJ  CL   CL1  CL  0  0  N  N  N  45.451  -6.472  28.561    7.488  -3.814  -0.708  CL   QHJ  53  
QHJ  H1   H1   H   0  1  N  N  N  45.290  -2.325  31.044    5.374   0.215  -2.365  H1   QHJ  54  
QHJ  H2   H2   H   0  1  N  N  N  45.948  -0.656  29.735    7.362   1.529   1.438  H2   QHJ  55  
QHJ  H3   H3   H   0  1  N  N  N  45.871   1.005  30.416    6.593   2.993   2.099  H3   QHJ  56  
QHJ  H4   H4   H   0  1  N  N  N  49.062   6.360  17.428   -5.534  -1.844  -1.374  H4   QHJ  57  
QHJ  H5   H5   H   0  1  N  N  N  47.827   6.324  18.732   -6.819  -2.335  -0.244  H5   QHJ  58  
QHJ  H6   H6   H   0  1  N  N  N  50.334   1.550  15.041   -9.860   1.424  -2.348  H6   QHJ  59  
QHJ  H7   H7   H   0  1  N  N  N  49.077   2.422  14.099   -8.483   1.935  -3.354  H7   QHJ  60  
QHJ  H8   H8   H   0  1  N  N  N  47.782   0.477  13.793   -8.607   4.207  -2.368  H8   QHJ  61  
QHJ  H9   H9   H   0  1  N  N  N  49.475  -0.081  13.574  -10.150   3.758  -3.133  H9   QHJ  62  
QHJ  H10  H10  H   0  1  N  N  N  47.475  -0.796  15.648  -10.527   4.793  -0.911  H10  QHJ  63  
QHJ  H11  H11  H   0  1  N  N  N  48.905  -1.706  15.054  -11.053   3.093  -0.922  H11  QHJ  64  
QHJ  H12  H12  H   0  1  N  N  N  49.624   1.391  17.900   -9.627   1.337   0.138  H12  QHJ  65  
QHJ  H13  H13  H   0  1  N  N  N  47.920   0.831  17.810   -8.084   1.786   0.903  H13  QHJ  66  
QHJ  H14  H14  H   0  1  N  N  N  49.558   1.175  23.311   -2.353   0.488  -0.373  H14  QHJ  67  
QHJ  H15  H15  H   0  1  N  N  N  51.058   1.918  22.661   -0.796   1.069   0.265  H15  QHJ  68  
QHJ  H16  H16  H   0  1  N  N  N  48.139  -0.119  21.405   -2.459  -1.386  -1.835  H16  QHJ  69  
QHJ  H17  H17  H   0  1  N  N  N  52.348   0.581  21.264    1.230  -0.354   0.041  H17  QHJ  70  
QHJ  H18  H18  H   0  1  N  N  N  52.617  -1.355  19.786    2.420  -1.926  -1.435  H18  QHJ  71  
QHJ  H19  H19  H   0  1  N  N  N  50.869  -3.940  19.402    1.413  -4.482  -2.898  H19  QHJ  72  
QHJ  H20  H20  H   0  1  N  N  N  49.786  -3.146  18.208    0.853  -3.571  -4.320  H20  QHJ  73  
QHJ  H21  H21  H   0  1  N  N  N  51.557  -2.853  18.148    2.392  -3.140  -3.537  H21  QHJ  74  
QHJ  H22  H22  H   0  1  N  N  N  48.413  -2.053  19.929   -1.270  -2.962  -3.307  H22  QHJ  75  
QHJ  H23  H23  H   0  1  N  N  N  48.160   4.373  20.413   -3.468  -0.940  -0.362  H23  QHJ  76  
QHJ  H24  H24  H   0  1  N  N  N  50.465   4.772  18.640   -5.251  -2.067   1.657  H24  QHJ  77  
QHJ  H25  H25  H   0  1  N  N  N  50.340   7.531  21.378   -5.221  -5.483   0.324  H25  QHJ  78  
QHJ  H26  H26  H   0  1  N  N  N  49.750   3.335  17.361   -7.136   0.156  -2.329  H26  QHJ  79  
QHJ  H27  H27  H   0  1  N  N  N  49.363   3.974  15.727   -8.422  -0.334  -1.199  H27  QHJ  80  
QHJ  H28  H28  H   0  1  N  N  N  47.474   2.042  15.963   -7.181   2.451  -1.308  H28  QHJ  81  
QHJ  H29  H29  H   0  1  N  N  N  49.162  -1.124  17.428   -8.374   4.120   0.118  H29  QHJ  82  
QHJ  H30  H30  H   0  1  N  N  N  50.383  -0.271  16.423   -9.750   3.608   1.124  H30  QHJ  83  
QHJ  H31  H31  H   0  1  N  N  N  45.653   1.510  22.486   -0.466   2.292   1.772  H31  QHJ  84  
QHJ  H32  H32  H   0  1  N  N  N  44.555   0.586  24.472    1.681   3.434   1.441  H32  QHJ  85  
QHJ  H33  H33  H   0  1  N  N  N  48.957   2.764  24.882    1.632  -1.350   2.612  H33  QHJ  86  
QHJ  H34  H34  H   0  1  N  N  N  44.393   0.680  26.967    4.053   3.100   0.774  H34  QHJ  87  
QHJ  H35  H35  H   0  1  N  N  N  45.603  -0.647  26.914    4.356   3.051   2.525  H35  QHJ  88  
QHJ  H36  H36  H   0  1  N  N  N  49.175   1.556  27.096    4.042  -1.079   3.206  H36  QHJ  89  
QHJ  H37  H37  H   0  1  N  N  N  48.030   2.827  27.646    4.277  -1.054   1.444  H37  QHJ  90  
QHJ  H38  H38  H   0  1  N  N  N  47.842  -0.178  27.999    5.237   1.013   3.467  H38  QHJ  91  
QHJ  H39  H39  H   0  1  N  N  N  47.926   1.099  29.259    6.238  -0.048   2.441  H39  QHJ  92  
QHJ  H41  H41  H   0  1  N  N  N  43.829   2.378  29.822    6.311   4.859   0.736  H41  QHJ  93  
QHJ  H42  H42  H   0  1  N  N  N  41.422   2.330  30.319    6.468   5.940  -1.468  H42  QHJ  94  
QHJ  H43  H43  H   0  1  N  N  N  40.241   0.187  30.485    6.878   4.590  -3.483  H43  QHJ  95  
QHJ  H44  H44  H   0  1  N  N  N  41.422  -1.917  30.015    7.144   2.151  -3.301  H44  QHJ  96  
QHJ  H45  H45  H   0  1  N  N  N  42.819  -2.557  27.559    8.700   0.770   0.279  H45  QHJ  97  
QHJ  H46  H46  H   0  1  N  N  N  43.657  -4.825  27.112    8.948  -1.671   0.465  H46  QHJ  98  
QHJ  H47  H47  H   0  1  N  N  N  46.145  -4.592  30.585    5.630  -2.223  -2.163  H47  QHJ  99  
#   #
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
QHJ  C21  C20  SING  N  N    1  
QHJ  C21  C22  SING  N  N    2  
QHJ  C20  C19  SING  N  N    3  
QHJ  C22  C23  SING  N  N    4  
QHJ  C19  C18  SING  N  N    5  
QHJ  C19  C24  SING  N  N    6  
QHJ  O1   S    DOUB  N  N    7  
QHJ  C18  S    SING  N  N    8  
QHJ  C23  C24  SING  N  N    9  
QHJ  S    C17  SING  N  N   10  
QHJ  S    O    DOUB  N  N   11  
QHJ  C17  C16  SING  N  N   12  
QHJ  C31  C30  SING  N  N   13  
QHJ  C16  C25  SING  N  N   14  
QHJ  C16  N2   SING  N  N   15  
QHJ  O2   C25  DOUB  N  N   16  
QHJ  C30  C32  DOUB  Y  N   17  
QHJ  C30  C29  SING  Y  N   18  
QHJ  C25  O3   SING  N  N   19  
QHJ  C32  C33  SING  Y  N   20  
QHJ  N2   C15  SING  N  N   21  
QHJ  C29  C28  DOUB  Y  N   22  
QHJ  O4   C15  DOUB  N  N   23  
QHJ  C15  N1   SING  N  N   24  
QHJ  C33  C27  DOUB  Y  N   25  
QHJ  C28  C27  SING  Y  N   26  
QHJ  C27  C26  SING  N  N   27  
QHJ  O5   C14  DOUB  N  N   28  
QHJ  N1   C14  SING  N  N   29  
QHJ  N1   C26  SING  N  N   30  
QHJ  C14  C13  SING  N  N   31  
QHJ  C12  C13  DOUB  Y  N   32  
QHJ  C12  C11  SING  Y  N   33  
QHJ  C13  C34  SING  Y  N   34  
QHJ  C11  C10  DOUB  Y  N   35  
QHJ  C34  C35  DOUB  Y  N   36  
QHJ  C10  C35  SING  Y  N   37  
QHJ  C10  C9   SING  N  N   38  
QHJ  C35  C36  SING  N  N   39  
QHJ  C9   N    SING  N  N   40  
QHJ  C36  C37  SING  N  N   41  
QHJ  C1   C2   DOUB  Y  N   42  
QHJ  C1   C    SING  Y  N   43  
QHJ  C2   C5   SING  Y  N   44  
QHJ  C37  N    SING  N  N   45  
QHJ  N    C8   SING  N  N   46  
QHJ  CL   C    SING  N  N   47  
QHJ  C    C3   DOUB  Y  N   48  
QHJ  C5   C6   SING  N  N   49  
QHJ  C5   C4   DOUB  Y  N   50  
QHJ  C8   C7   SING  N  N   51  
QHJ  C7   C6   DOUB  Y  N   52  
QHJ  C7   C38  SING  Y  N   53  
QHJ  C6   C41  SING  Y  N   54  
QHJ  C38  C39  DOUB  Y  N   55  
QHJ  C3   C4   SING  Y  N   56  
QHJ  C41  C40  DOUB  Y  N   57  
QHJ  C39  C40  SING  Y  N   58  
QHJ  C4   H1   SING  N  N   59  
QHJ  C8   H2   SING  N  N   60  
QHJ  C8   H3   SING  N  N   61  
QHJ  C17  H4   SING  N  N   62  
QHJ  C17  H5   SING  N  N   63  
QHJ  C20  H6   SING  N  N   64  
QHJ  C20  H7   SING  N  N   65  
QHJ  C21  H8   SING  N  N   66  
QHJ  C21  H9   SING  N  N   67  
QHJ  C22  H10  SING  N  N   68  
QHJ  C22  H11  SING  N  N   69  
QHJ  C24  H12  SING  N  N   70  
QHJ  C24  H13  SING  N  N   71  
QHJ  C26  H14  SING  N  N   72  
QHJ  C26  H15  SING  N  N   73  
QHJ  C28  H16  SING  N  N   74  
QHJ  C33  H17  SING  N  N   75  
QHJ  C32  H18  SING  N  N   76  
QHJ  C31  H19  SING  N  N   77  
QHJ  C31  H20  SING  N  N   78  
QHJ  C31  H21  SING  N  N   79  
QHJ  C29  H22  SING  N  N   80  
QHJ  N2   H23  SING  N  N   81  
QHJ  C16  H24  SING  N  N   82  
QHJ  O3   H25  SING  N  N   83  
QHJ  C18  H26  SING  N  N   84  
QHJ  C18  H27  SING  N  N   85  
QHJ  C19  H28  SING  N  N   86  
QHJ  C23  H29  SING  N  N   87  
QHJ  C23  H30  SING  N  N   88  
QHJ  C12  H31  SING  N  N   89  
QHJ  C11  H32  SING  N  N   90  
QHJ  C34  H33  SING  N  N   91  
QHJ  C9   H34  SING  N  N   92  
QHJ  C9   H35  SING  N  N   93  
QHJ  C36  H36  SING  N  N   94  
QHJ  C36  H37  SING  N  N   95  
QHJ  C37  H38  SING  N  N   96  
QHJ  C37  H39  SING  N  N   97  
QHJ  C38  H41  SING  N  N   98  
QHJ  C39  H42  SING  N  N   99  
QHJ  C40  H43  SING  N  N  100  
QHJ  C41  H44  SING  N  N  101  
QHJ  C2   H45  SING  N  N  102  
QHJ  C1   H46  SING  N  N  103  
QHJ  C3   H47  SING  N  N  104  
#   #
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
QHJ  SMILES            ACDLabs               12.01  "N(C(c4cc3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(O)=O"  
QHJ  InChI             InChI                 1.03   "InChI=1S/C42H46ClN3O6S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-53(51,52)27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h5-6,9-20,23,31,39H,2-4,7-8,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1"  
QHJ  InChIKey          InChI                 1.03   GZCIVAADWCIZJC-KDXMTYKHSA-N  
QHJ  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1"  
QHJ  SMILES            CACTVS                3.385  "Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1"  
QHJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CS(=O)(=O)CC6CCCCC6)C(=O)O"  
QHJ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(=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
QHJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-3-[(cyclohexylmethyl)sulfonyl]-L-alanine"  
QHJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R})-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1~{H}-isoquinolin-6-yl]carbonyl-[(4-methylphenyl)methyl]carbamoyl]amino]-3-(cyclohexylmethylsulfonyl)propanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QHJ  "Create component"  2019-11-04  RCSB  
QHJ  "Modify name"       2019-11-05  RCSB  
QHJ  "Initial release"   2021-05-05  RCSB  
##
