data_YA3
#

_chem_comp.id                                   YA3
_chem_comp.name                                 "2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C41 H41 Cl N12 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-11
_chem_comp.pdbx_modified_date                   2021-11-12
_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                       865.359
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YA3
_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       6WWB
_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
YA3  C01   C1   C   0  1  N  N  N  20.868  69.729  39.291    8.203   0.374  -4.479  C01   YA3    1  
YA3  C02   C2   C   0  1  Y  N  N  19.713  68.782  39.519    8.699  -0.108  -3.140  C02   YA3    2  
YA3  C03   C3   C   0  1  Y  N  N  19.493  68.135  40.779    8.592   0.569  -2.010  C03   YA3    3  
YA3  C04   C4   C   0  1  N  N  N  20.361  68.269  42.009    7.944   1.927  -1.924  C04   YA3    4  
YA3  C05   C5   C   0  1  Y  N  N  18.263  67.269  40.660    9.156  -0.115  -0.858  C05   YA3    5  
YA3  C06   C6   C   0  1  N  N  N  17.736  66.470  41.828    9.206   0.476   0.495  C06   YA3    6  
YA3  C07   C7   C   0  1  Y  N  N  17.541  67.127  43.169    9.456   1.933   0.584  C07   YA3    7  
YA3  C08   C8   C   0  1  Y  N  N  17.339  68.485  43.275    8.825   2.692   1.570  C08   YA3    8  
YA3  C09   C9   C   0  1  Y  N  N  17.148  69.045  44.515    9.062   4.049   1.649  C09   YA3    9  
YA3  C10   C10  C   0  1  Y  N  N  17.174  68.232  45.617    9.923   4.658   0.751  C10   YA3   10  
YA3  C12   C11  C   0  1  Y  N  N  17.378  66.874  45.529   10.551   3.909  -0.230  C12   YA3   11  
YA3  C13   C12  C   0  1  Y  N  N  17.566  66.316  44.284   10.326   2.550  -0.314  C13   YA3   12  
YA3  C15   C13  C   0  1  N  N  S  17.308  64.573  40.345    8.699  -1.584   1.657  C15   YA3   13  
YA3  C16   C14  C   0  1  N  N  N  16.986  63.111  40.497    7.387  -1.812   0.904  C16   YA3   14  
YA3  C17   C15  C   0  1  N  N  N  18.033  62.460  41.391    6.268  -1.100   1.618  C17   YA3   15  
YA3  C19   C16  C   0  1  N  N  N  18.617  60.632  42.984    3.924  -0.468   1.827  C19   YA3   16  
YA3  C20   C17  C   0  1  Y  N  N  18.850  61.556  44.185    2.631  -0.692   1.084  C20   YA3   17  
YA3  C21   C18  C   0  1  Y  N  N  20.038  62.192  44.549    1.705  -1.646   1.341  C21   YA3   18  
YA3  C23   C19  C   0  1  N  N  N  20.783  63.719  46.344   -0.500  -2.272   0.318  C23   YA3   19  
YA3  C24   C20  C   0  1  N  N  N  20.531  65.197  46.024   -1.722  -1.354   0.377  C24   YA3   20  
YA3  C25   C21  C   0  1  N  N  N  21.579  65.823  45.091   -2.996  -2.193   0.260  C25   YA3   21  
YA3  C26   C22  C   0  1  N  N  N  22.288  67.035  45.709   -4.219  -1.274   0.320  C26   YA3   22  
YA3  C54   C23  C   0  1  Y  N  N  16.367  65.324  39.385    9.797  -2.387   1.011  C54   YA3   23  
YA3  C57   C24  C   0  1  Y  N  N  15.564  66.925  38.172   11.220  -3.136  -0.453  C57   YA3   24  
YA3  C58   C25  C   0  1  N  N  N  15.377  68.254  37.491   12.016  -3.353  -1.714  C58   YA3   25  
YA3  C60   C26  C   0  1  Y  N  N  17.685  67.362  39.364    9.658  -1.354  -1.194  C60   YA3   26  
YA3  N14   N1   N   0  1  N  N  N  17.164  65.231  41.618    9.052  -0.163   1.609  N14   YA3   27  
YA3  N18   N2   N   0  1  N  N  N  17.642  61.276  42.108    5.012  -1.161   1.132  N18   YA3   28  
YA3  N22   N3   N   0  1  Y  N  N  19.803  62.896  45.640    0.720  -1.469   0.430  N22   YA3   29  
YA3  N51   N4   N   0  1  Y  N  N  18.509  62.740  46.001    1.040  -0.474  -0.322  N51   YA3   30  
YA3  N52   N5   N   0  1  Y  N  N  17.937  61.897  45.088    2.171   0.015   0.046  N52   YA3   31  
YA3  N55   N6   N   0  1  Y  N  N  15.243  64.863  38.836   10.524  -3.324   1.548  N55   YA3   32  
YA3  N56   N7   N   0  1  Y  N  N  14.770  65.884  38.068   11.370  -3.768   0.684  N56   YA3   33  
YA3  N59   N8   N   0  1  Y  N  N  16.593  66.584  39.028   10.212  -2.249  -0.276  N59   YA3   34  
YA3  O53   O1   O   0  1  N  N  N  19.151  62.892  41.483    6.497  -0.472   2.630  O53   YA3   35  
YA3  S61   S1   S   0  1  Y  N  N  18.569  68.395  38.393    9.491  -1.648  -2.866  S61   YA3   36  
YA3  CL11  CL1  CL  0  0  N  N  N  16.936  68.937  47.204   10.216   6.366   0.856  CL11  YA3   37  
YA3  H013  H1   H   0  0  N  N  N  20.827  70.118  38.263    8.994   0.932  -4.980  H013  YA3   38  
YA3  H011  H2   H   0  0  N  N  N  20.802  70.566  40.002    7.918  -0.482  -5.091  H011  YA3   39  
YA3  H012  H3   H   0  0  N  N  N  21.817  69.193  39.443    7.338   1.021  -4.333  H012  YA3   40  
YA3  H042  H4   H   0  0  N  N  N  19.993  69.099  42.629    6.866   1.809  -1.816  H042  YA3   41  
YA3  H041  H5   H   0  0  N  N  N  20.323  67.334  42.588    8.339   2.464  -1.061  H041  YA3   42  
YA3  H043  H6   H   0  0  N  N  N  21.399  68.471  41.705    8.159   2.490  -2.831  H043  YA3   43  
YA3  H081  H7   H   0  0  N  N  N  17.331  69.105  42.391    8.153   2.218   2.270  H081  YA3   44  
YA3  H091  H8   H   0  0  N  N  N  16.980  70.107  44.619    8.575   4.637   2.412  H091  YA3   45  
YA3  H121  H9   H   0  0  N  N  N  17.390  66.259  46.417   11.221   4.389  -0.928  H121  YA3   46  
YA3  H131  H10  H   0  0  N  N  N  17.731  65.254  44.182   10.820   1.967  -1.077  H131  YA3   47  
YA3  H151  H11  H   0  0  N  N  N  18.341  64.679  39.981    8.582  -1.895   2.695  H151  YA3   48  
YA3  H161  H12  H   0  0  N  N  N  15.991  62.998  40.953    7.478  -1.422  -0.110  H161  YA3   49  
YA3  H162  H13  H   0  0  N  N  N  16.993  62.628  39.509    7.172  -2.880   0.864  H162  YA3   50  
YA3  H191  H14  H   0  0  N  N  N  18.228  59.662  43.328    4.139   0.600   1.866  H191  YA3   51  
YA3  H192  H15  H   0  0  N  N  N  19.562  60.477  42.442    3.833  -0.858   2.840  H192  YA3   52  
YA3  H211  H16  H   0  0  N  N  N  20.982  62.121  44.030    1.745  -2.396   2.116  H211  YA3   53  
YA3  H231  H17  H   0  0  N  N  N  20.688  63.557  47.428   -0.541  -2.986   1.140  H231  YA3   54  
YA3  H232  H18  H   0  0  N  N  N  21.797  63.441  46.019   -0.495  -2.810  -0.630  H232  YA3   55  
YA3  H242  H19  H   0  0  N  N  N  20.529  65.760  46.969   -1.727  -0.816   1.325  H242  YA3   56  
YA3  H241  H20  H   0  0  N  N  N  19.545  65.284  45.544   -1.680  -0.640  -0.445  H241  YA3   57  
YA3  H252  H21  H   0  0  N  N  N  21.077  66.145  44.167   -2.991  -2.731  -0.688  H252  YA3   58  
YA3  H251  H22  H   0  0  N  N  N  22.334  65.060  44.851   -3.038  -2.907   1.083  H251  YA3   59  
YA3  H261  H23  H   0  0  N  N  N  22.116  68.082  45.418   -4.223  -0.737   1.268  H261  YA3   60  
YA3  H262  H24  H   0  0  N  N  N  22.925  67.003  46.605   -4.177  -0.560  -0.503  H1    YA3   61  
YA3  H581  H26  H   0  0  N  N  N  14.462  68.229  36.881   12.885  -2.696  -1.713  H581  YA3   62  
YA3  H582  H27  H   0  0  N  N  N  15.290  69.046  38.250   12.345  -4.391  -1.762  H582  YA3   63  
YA3  H583  H28  H   0  0  N  N  N  16.243  68.459  36.844   11.393  -3.129  -2.580  H583  YA3   64  
YA3  H181  H29  H   0  0  N  N  N  16.720  60.901  42.009    4.829  -1.663   0.323  H181  YA3   65  
YA3  N1    N9   N   0  1  N  N  N       ?       ?       ?   -5.439  -2.078   0.208  N1    YA3   66  
YA3  C2    C27  C   0  1  N  N  N       ?       ?       ?   -6.645  -1.478   0.236  C2    YA3   67  
YA3  C3    C28  C   0  1  N  N  N       ?       ?       ?   -7.900  -2.304   0.121  C3    YA3   68  
YA3  N2    N10  N   0  1  N  N  N       ?       ?       ?   -9.071  -1.425   0.178  N2    YA3   69  
YA3  C5    C29  C   0  1  Y  N  N       ?       ?       ?  -10.347  -1.962   0.091  C5    YA3   70  
YA3  O1    O2   O   0  1  N  N  N       ?       ?       ?   -6.721  -0.273   0.354  O1    YA3   71  
YA3  C1    C30  C   0  1  Y  N  N       ?       ?       ?  -10.521  -3.340  -0.051  C1    YA3   72  
YA3  C4    C31  C   0  1  Y  N  N       ?       ?       ?  -11.788  -3.877  -0.137  C4    YA3   73  
YA3  C6    C32  C   0  1  Y  N  N       ?       ?       ?  -12.908  -3.057  -0.085  C6    YA3   74  
YA3  C7    C33  C   0  1  Y  N  N       ?       ?       ?  -12.757  -1.689   0.055  C7    YA3   75  
YA3  C8    C34  C   0  1  Y  N  N       ?       ?       ?  -11.464  -1.131   0.150  C8    YA3   76  
YA3  C9    C35  C   0  1  N  N  N       ?       ?       ?  -11.660   0.322   0.289  C9    YA3   77  
YA3  C11   C36  C   0  1  N  N  N       ?       ?       ?  -13.694  -0.550   0.144  C11   YA3   78  
YA3  N3    N11  N   0  1  N  N  N       ?       ?       ?  -12.979   0.582   0.274  N3    YA3   79  
YA3  O3    O3   O   0  1  N  N  N       ?       ?       ?  -10.776   1.149   0.398  O3    YA3   80  
YA3  O2    O4   O   0  1  N  N  N       ?       ?       ?  -14.906  -0.624   0.105  O2    YA3   81  
YA3  C14   C37  C   0  1  N  N  N       ?       ?       ?  -13.562   1.921   0.389  C14   YA3   82  
YA3  C18   C38  C   0  1  N  N  N       ?       ?       ?  -12.471   2.923   0.661  C18   YA3   83  
YA3  N4    N12  N   0  1  N  N  N       ?       ?       ?  -11.839   3.554  -0.340  N4    YA3   84  
YA3  C27   C39  C   0  1  N  N  N       ?       ?       ?  -12.142   3.346  -1.630  C27   YA3   85  
YA3  C28   C40  C   0  1  N  N  N       ?       ?       ?  -13.214   2.369  -2.034  C28   YA3   86  
YA3  C29   C41  C   0  1  N  N  N       ?       ?       ?  -14.266   2.288  -0.922  C29   YA3   87  
YA3  O5    O5   O   0  1  N  N  N       ?       ?       ?  -12.157   3.163   1.807  O5    YA3   88  
YA3  O4    O6   O   0  1  N  N  N       ?       ?       ?  -11.540   3.957  -2.487  O4    YA3   89  
YA3  H2    H42  H   0  1  N  N  N       ?       ?       ?   -5.378  -3.041   0.114  H2    YA3   90  
YA3  H3    H30  H   0  1  N  N  N       ?       ?       ?   -7.896  -2.842  -0.827  H3    YA3   91  
YA3  H4    H31  H   0  1  N  N  N       ?       ?       ?   -7.942  -3.018   0.944  H4    YA3   92  
YA3  H5    H32  H   0  1  N  N  N       ?       ?       ?   -8.953  -0.467   0.276  H5    YA3   93  
YA3  H6    H33  H   0  1  N  N  N       ?       ?       ?   -9.659  -3.990  -0.093  H6    YA3   94  
YA3  H7    H34  H   0  1  N  N  N       ?       ?       ?  -11.910  -4.944  -0.247  H7    YA3   95  
YA3  H8    H35  H   0  1  N  N  N       ?       ?       ?  -13.896  -3.488  -0.154  H8    YA3   96  
YA3  H9    H36  H   0  1  N  N  N       ?       ?       ?  -14.283   1.936   1.206  H9    YA3   97  
YA3  H10   H37  H   0  1  N  N  N       ?       ?       ?  -11.137   4.186  -0.122  H10   YA3   98  
YA3  H11   H38  H   0  1  N  N  N       ?       ?       ?  -13.685   2.707  -2.957  H11   YA3   99  
YA3  H12   H39  H   0  1  N  N  N       ?       ?       ?  -12.770   1.385  -2.189  H12   YA3  100  
YA3  H13   H40  H   0  1  N  N  N       ?       ?       ?  -15.001   1.523  -1.169  H13   YA3  101  
YA3  H14   H41  H   0  1  N  N  N       ?       ?       ?  -14.760   3.254  -0.815  H14   YA3  102  
#   #
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
YA3  C58  C57   SING  N  N    1  
YA3  N56  C57   DOUB  Y  N    2  
YA3  N56  N55   SING  Y  N    3  
YA3  C57  N59   SING  Y  N    4  
YA3  S61  C60   SING  Y  N    5  
YA3  S61  C02   SING  Y  N    6  
YA3  N55  C54   DOUB  Y  N    7  
YA3  N59  C60   SING  N  N    8  
YA3  N59  C54   SING  Y  N    9  
YA3  C01  C02   SING  N  N   10  
YA3  C60  C05   DOUB  Y  N   11  
YA3  C54  C15   SING  N  N   12  
YA3  C02  C03   DOUB  Y  N   13  
YA3  C15  C16   SING  N  N   14  
YA3  C15  N14   SING  N  N   15  
YA3  C16  C17   SING  N  N   16  
YA3  C05  C03   SING  Y  N   17  
YA3  C05  C06   SING  N  N   18  
YA3  C03  C04   SING  N  N   19  
YA3  C17  O53   DOUB  N  N   20  
YA3  C17  N18   SING  N  N   21  
YA3  N14  C06   DOUB  N  N   22  
YA3  C06  C07   SING  N  N   23  
YA3  N18  C19   SING  N  N   24  
YA3  C19  C20   SING  N  N   25  
YA3  C07  C08   DOUB  Y  N   26  
YA3  C07  C13   SING  Y  N   27  
YA3  C08  C09   SING  Y  N   28  
YA3  C20  C21   DOUB  Y  N   29  
YA3  C20  N52   SING  Y  N   30  
YA3  C13  C12   DOUB  Y  N   31  
YA3  C09  C10   DOUB  Y  N   32  
YA3  C21  N22   SING  Y  N   33  
YA3  N52  N51   DOUB  Y  N   34  
YA3  C25  C26   SING  N  N   35  
YA3  C25  C24   SING  N  N   36  
YA3  C12  C10   SING  Y  N   37  
YA3  C10  CL11  SING  N  N   38  
YA3  N22  N51   SING  Y  N   39  
YA3  N22  C23   SING  N  N   40  
YA3  C24  C23   SING  N  N   41  
YA3  C01  H013  SING  N  N   42  
YA3  C01  H011  SING  N  N   43  
YA3  C01  H012  SING  N  N   44  
YA3  C04  H042  SING  N  N   45  
YA3  C04  H041  SING  N  N   46  
YA3  C04  H043  SING  N  N   47  
YA3  C08  H081  SING  N  N   48  
YA3  C09  H091  SING  N  N   49  
YA3  C12  H121  SING  N  N   50  
YA3  C13  H131  SING  N  N   51  
YA3  C15  H151  SING  N  N   52  
YA3  C16  H161  SING  N  N   53  
YA3  C16  H162  SING  N  N   54  
YA3  C19  H191  SING  N  N   55  
YA3  C19  H192  SING  N  N   56  
YA3  C21  H211  SING  N  N   57  
YA3  C23  H231  SING  N  N   58  
YA3  C23  H232  SING  N  N   59  
YA3  C24  H242  SING  N  N   60  
YA3  C24  H241  SING  N  N   61  
YA3  C25  H252  SING  N  N   62  
YA3  C25  H251  SING  N  N   63  
YA3  C26  H261  SING  N  N   64  
YA3  C26  H262  SING  N  N   65  
YA3  C58  H581  SING  N  N   66  
YA3  C58  H582  SING  N  N   67  
YA3  C58  H583  SING  N  N   68  
YA3  N18  H181  SING  N  N   69  
YA3  C26  N1    SING  N  N   70  
YA3  N1   C2    SING  N  N   71  
YA3  C2   C3    SING  N  N   72  
YA3  C3   N2    SING  N  N   73  
YA3  N2   C5    SING  N  N   74  
YA3  C2   O1    DOUB  N  N   75  
YA3  C5   C1    SING  Y  N   76  
YA3  C1   C4    DOUB  Y  N   77  
YA3  C4   C6    SING  Y  N   78  
YA3  C6   C7    DOUB  Y  N   79  
YA3  C7   C8    SING  Y  N   80  
YA3  C8   C5    DOUB  Y  N   81  
YA3  C8   C9    SING  N  N   82  
YA3  C7   C11   SING  N  N   83  
YA3  C9   N3    SING  N  N   84  
YA3  C11  N3    SING  N  N   85  
YA3  C9   O3    DOUB  N  N   86  
YA3  C11  O2    DOUB  N  N   87  
YA3  N3   C14   SING  N  N   88  
YA3  C14  C18   SING  N  N   89  
YA3  C18  N4    SING  N  N   90  
YA3  N4   C27   SING  N  N   91  
YA3  C27  C28   SING  N  N   92  
YA3  C28  C29   SING  N  N   93  
YA3  C29  C14   SING  N  N   94  
YA3  C18  O5    DOUB  N  N   95  
YA3  C27  O4    DOUB  N  N   96  
YA3  N1   H2    SING  N  N   97  
YA3  C3   H3    SING  N  N   98  
YA3  C3   H4    SING  N  N   99  
YA3  N2   H5    SING  N  N  100  
YA3  C1   H6    SING  N  N  101  
YA3  C4   H7    SING  N  N  102  
YA3  C6   H8    SING  N  N  103  
YA3  C14  H9    SING  N  N  104  
YA3  N4   H10   SING  N  N  105  
YA3  C28  H11   SING  N  N  106  
YA3  C28  H12   SING  N  N  107  
YA3  C29  H13   SING  N  N  108  
YA3  C29  H14   SING  N  N  109  
#   #
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
YA3  SMILES            ACDLabs               12.01  "Cc8c(C)c7C(c1ccc(Cl)cc1)=NC(CC(=O)NCc5cn(CCCCNC(CNc2cccc3c2C(N(C3=O)C4C(NC(CC4)=O)=O)=O)=O)nn5)c6nnc(n6c7s8)C"  
YA3  InChI             InChI                 1.03   "InChI=1S/C41H41ClN12O6S/c1-21-22(2)61-41-34(21)36(24-9-11-25(42)12-10-24)46-29(37-50-48-23(3)53(37)41)17-32(56)45-18-26-20-52(51-49-26)16-5-4-15-43-33(57)19-44-28-8-6-7-27-35(28)40(60)54(39(27)59)30-13-14-31(55)47-38(30)58/h6-12,20,29-30,44H,4-5,13-19H2,1-3H3,(H,43,57)(H,45,56)(H,47,55,58)/t29-,30?/m0/s1"  
YA3  InChIKey          InChI                 1.03   RXKCXGDDGPGXLS-UFXYQILXSA-N  
YA3  SMILES_CANONICAL  CACTVS                3.385  "Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4cn(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C"  
YA3  SMILES            CACTVS                3.385  "Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4cn(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C"  
YA3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4cn(nn4)CCCCNC(=O)CNc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)c8ccc(cc8)Cl)C"  
YA3  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4cn(nn4)CCCCNC(=O)CNc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)c8ccc(cc8)Cl)C"  
#   #
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
YA3  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(4-{4-[({[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetyl}amino)methyl]-1H-1,2,3-triazol-1-yl}butyl)-N~2~-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]glycinamide"  
YA3  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[[1-[4-[2-[[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]amino]ethanoylamino]butyl]-1,2,3-triazol-4-yl]methyl]-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YA3  "Create component"  2020-05-11  RCSB  
YA3  "Modify formula"    2020-05-11  RCSB  
YA3  "Modify atom id"    2020-05-11  RCSB  
YA3  "Modify name"       2020-05-13  RCSB  
YA3  "Initial release"   2021-11-17  RCSB  
##
