data_QEA
#

_chem_comp.id                                   QEA
_chem_comp.name                                 "tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H38 N4 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-18
_chem_comp.pdbx_modified_date                   2020-01-31
_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                       558.734
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QEA
_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       6UNH
_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
QEA  C10  C1   C  0  1  N  N  N  -13.676  -32.704   -8.391    1.608   0.804   0.422  C10  QEA   1  
QEA  C12  C2   C  0  1  N  N  S  -15.232  -31.414   -5.909   -1.217   0.859   0.150  C12  QEA   2  
QEA  C13  C3   C  0  1  N  N  N  -14.766  -30.127   -6.636   -1.288   2.355   0.460  C13  QEA   3  
QEA  C14  C4   C  0  1  Y  N  N  -13.489  -29.520   -6.176   -2.466   2.627   1.360  C14  QEA   4  
QEA  C01  C5   C  0  1  N  N  N  -16.575  -29.904  -12.149    1.138  -3.927   1.751  C01  QEA   5  
QEA  C02  C6   C  0  1  N  N  N  -15.291  -29.819  -12.995    2.500  -4.195   1.108  C02  QEA   6  
QEA  C03  C7   C  0  1  N  N  N  -15.058  -28.359  -13.475    3.599  -4.055   2.164  C03  QEA   7  
QEA  C04  C8   C  0  1  N  N  N  -15.524  -30.650  -14.269    2.523  -5.612   0.533  C04  QEA   8  
QEA  C06  C9   C  0  1  N  N  N  -13.824  -29.936  -11.030    2.740  -1.934   0.383  C06  QEA   9  
QEA  C09  C10  C  0  1  N  N  R  -14.215  -32.147   -9.874    2.960   0.425  -0.188  C09  QEA  10  
QEA  C15  C11  C  0  1  Y  N  N  -13.359  -29.016   -4.857   -2.346   2.456   2.727  C15  QEA  11  
QEA  C16  C12  C  0  1  Y  N  N  -12.141  -28.452   -4.435   -3.426   2.705   3.552  C16  QEA  12  
QEA  C17  C13  C  0  1  Y  N  N  -11.043  -28.383   -5.305   -4.627   3.124   3.011  C17  QEA  13  
QEA  C18  C14  C  0  1  Y  N  N  -11.169  -28.885   -6.610   -4.748   3.295   1.645  C18  QEA  14  
QEA  C19  C15  C  0  1  Y  N  N  -12.384  -29.452   -7.043   -3.665   3.052   0.820  C19  QEA  15  
QEA  C20  C16  C  0  1  N  N  N  -16.765  -31.370   -5.342   -2.421   0.456  -0.662  C20  QEA  16  
QEA  C23  C17  C  0  1  N  N  N  -17.735  -30.166   -7.384   -4.774  -0.152  -0.843  C23  QEA  17  
QEA  C24  C18  C  0  1  N  N  N  -18.350  -28.764   -7.443   -5.977  -0.333   0.084  C24  QEA  18  
QEA  C25  C19  C  0  1  Y  N  N  -18.980  -28.400   -8.737   -7.181  -0.735  -0.728  C25  QEA  19  
QEA  C26  C20  C  0  1  Y  N  N  -20.383  -28.373   -8.901   -7.455  -2.070  -0.960  C26  QEA  20  
QEA  C28  C21  C  0  1  Y  N  N  -20.170  -27.782  -11.133   -9.333  -1.541  -2.184  C28  QEA  21  
QEA  C29  C22  C  0  1  Y  N  N  -18.767  -27.791  -11.064   -9.127  -0.188  -1.989  C29  QEA  22  
QEA  C30  C23  C  0  1  Y  N  N  -18.170  -28.101   -9.844   -8.031   0.229  -1.248  C30  QEA  23  
QEA  C31  C24  C  0  1  N  N  N  -15.408  -32.981  -10.578    4.069   0.675   0.835  C31  QEA  24  
QEA  C32  C25  C  0  1  Y  N  N  -16.818  -32.960  -10.133    5.409   0.419   0.195  C32  QEA  25  
QEA  C33  C26  C  0  1  Y  N  N  -17.234  -32.755   -8.831    6.112  -0.723   0.243  C33  QEA  26  
QEA  C35  C27  C  0  1  Y  N  N  -19.124  -33.096  -10.013    7.359   0.687  -0.984  C35  QEA  27  
QEA  C36  C28  C  0  1  Y  N  N  -18.023  -33.207  -10.918    6.190   1.369  -0.602  C36  QEA  28  
QEA  C37  C29  C  0  1  Y  N  N  -18.314  -33.498  -12.264    5.992   2.691  -1.004  C37  QEA  29  
QEA  C38  C30  C  0  1  Y  N  N  -19.645  -33.659  -12.621    6.937   3.317  -1.768  C38  QEA  30  
QEA  C39  C31  C  0  1  Y  N  N  -20.696  -33.543  -11.682    8.092   2.648  -2.147  C39  QEA  31  
QEA  C40  C32  C  0  1  Y  N  N  -20.459  -33.256  -10.370    8.308   1.343  -1.762  C40  QEA  32  
QEA  N08  N1   N  0  1  N  N  N  -14.397  -30.655   -9.965    2.948  -0.992  -0.559  N08  QEA  33  
QEA  N22  N2   N  0  1  N  N  N  -17.837  -30.802   -6.064   -3.604   0.240  -0.053  N22  QEA  34  
QEA  N27  N3   N  0  1  Y  N  N  -20.973  -28.058  -10.072   -8.506  -2.430  -1.670  N27  QEA  35  
QEA  N34  N4   N  0  1  Y  N  N  -18.632  -32.818   -8.758    7.281  -0.582  -0.455  N34  QEA  36  
QEA  O05  O1   O  0  1  N  N  N  -14.183  -30.414  -12.282    2.730  -3.236   0.042  O05  QEA  37  
QEA  O07  O2   O  0  1  N  N  N  -12.808  -29.257  -10.930    2.563  -1.607   1.540  O07  QEA  38  
QEA  O21  O3   O  0  1  N  N  N  -17.084  -31.843   -4.259   -2.326   0.327  -1.864  O21  QEA  39  
QEA  S11  S1   S  0  1  N  N  N  -14.878  -33.018   -6.961    0.293   0.507  -0.791  S11  QEA  40  
QEA  H1   H1   H  0  1  N  N  N  -13.166  -33.659   -8.584    1.428   0.197   1.309  H1   QEA  41  
QEA  H2   H2   H  0  1  N  N  N  -12.946  -31.965   -8.028    1.617   1.858   0.698  H2   QEA  42  
QEA  H3   H3   H  0  1  N  N  N  -14.585  -31.538   -5.028   -1.204   0.295   1.083  H3   QEA  43  
QEA  H4   H4   H  0  1  N  N  N  -15.556  -29.372   -6.514   -0.371   2.667   0.959  H4   QEA  44  
QEA  H5   H5   H  0  1  N  N  N  -14.653  -30.370   -7.703   -1.405   2.914  -0.469  H5   QEA  45  
QEA  H6   H6   H  0  1  N  N  N  -16.446  -29.320  -11.226    0.356  -4.026   0.999  H6   QEA  46  
QEA  H7   H7   H  0  1  N  N  N  -17.420  -29.499  -12.724    0.966  -4.646   2.551  H7   QEA  47  
QEA  H8   H8   H  0  1  N  N  N  -16.776  -30.955  -11.892    1.122  -2.917   2.161  H8   QEA  48  
QEA  H9   H9   H  0  1  N  N  N  -14.884  -27.710  -12.604    3.583  -3.045   2.574  H9   QEA  49  
QEA  H10  H10  H  0  1  N  N  N  -14.181  -28.327  -14.138    3.427  -4.775   2.965  H10  QEA  50  
QEA  H11  H11  H  0  1  N  N  N  -15.945  -28.007  -14.023    4.569  -4.246   1.706  H11  QEA  51  
QEA  H12  H12  H  0  1  N  N  N  -15.696  -31.701  -13.995    3.494  -5.803   0.075  H12  QEA  52  
QEA  H13  H13  H  0  1  N  N  N  -16.403  -30.262  -14.804    2.351  -6.332   1.334  H13  QEA  53  
QEA  H14  H14  H  0  1  N  N  N  -14.639  -30.581  -14.919    1.741  -5.712  -0.219  H14  QEA  54  
QEA  H15  H15  H  0  1  N  N  N  -13.355  -32.348  -10.530    3.140   1.031  -1.076  H15  QEA  55  
QEA  H16  H16  H  0  1  N  N  N  -14.196  -29.065   -4.176   -1.408   2.128   3.149  H16  QEA  56  
QEA  H17  H17  H  0  1  N  N  N  -12.051  -28.068   -3.430   -3.332   2.571   4.620  H17  QEA  57  
QEA  H18  H18  H  0  1  N  N  N  -10.111  -27.949   -4.975   -5.471   3.318   3.656  H18  QEA  58  
QEA  H19  H19  H  0  1  N  N  N  -10.329  -28.836   -7.287   -5.686   3.622   1.222  H19  QEA  59  
QEA  H20  H20  H  0  1  N  N  N  -12.467  -29.837   -8.048   -3.760   3.185  -0.248  H20  QEA  60  
QEA  H21  H21  H  0  1  N  N  N  -18.252  -30.803   -8.117   -4.567  -1.090  -1.358  H21  QEA  61  
QEA  H22  H22  H  0  1  N  N  N  -16.671  -30.090   -7.651   -4.993   0.625  -1.576  H22  QEA  62  
QEA  H23  H23  H  0  1  N  N  N  -17.553  -28.035   -7.236   -5.758  -1.109   0.817  H23  QEA  63  
QEA  H24  H24  H  0  1  N  N  N  -19.120  -28.698   -6.660   -6.184   0.605   0.599  H24  QEA  64  
QEA  H25  H25  H  0  1  N  N  N  -21.008  -28.614   -8.054   -6.800  -2.827  -0.555  H25  QEA  65  
QEA  H26  H26  H  0  1  N  N  N  -20.635  -27.543  -12.078  -10.184  -1.873  -2.760  H26  QEA  66  
QEA  H27  H27  H  0  1  N  N  N  -18.167  -27.564  -11.933   -9.808   0.535  -2.413  H27  QEA  67  
QEA  H28  H28  H  0  1  N  N  N  -17.094  -28.111   -9.751   -7.845   1.279  -1.080  H28  QEA  68  
QEA  H29  H29  H  0  1  N  N  N  -15.099  -34.036  -10.533    4.021   1.709   1.177  H29  QEA  69  
QEA  H30  H30  H  0  1  N  N  N  -15.423  -32.648  -11.626    3.938   0.005   1.684  H30  QEA  70  
QEA  H31  H31  H  0  1  N  N  N  -16.578  -32.573   -7.993    5.801  -1.622   0.755  H31  QEA  71  
QEA  H32  H32  H  0  1  N  N  N  -17.526  -33.593  -12.996    5.095   3.218  -0.713  H32  QEA  72  
QEA  H33  H33  H  0  1  N  N  N  -19.886  -33.880  -13.650    6.783   4.340  -2.078  H33  QEA  73  
QEA  H34  H34  H  0  1  N  N  N  -21.714  -33.686  -12.013    8.830   3.155  -2.751  H34  QEA  74  
QEA  H35  H35  H  0  1  N  N  N  -21.259  -33.159   -9.651    9.210   0.831  -2.062  H35  QEA  75  
QEA  H36  H36  H  0  1  N  N  N  -14.927  -30.174   -9.266    3.089  -1.253  -1.483  H36  QEA  76  
QEA  H37  H37  H  0  1  N  N  N  -18.742  -30.836   -5.641   -3.680   0.343   0.908  H37  QEA  77  
QEA  H38  H38  H  0  1  N  N  N  -19.180  -32.684   -7.933    7.953  -1.273  -0.562  H38  QEA  78  
#   #
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
QEA  C04  C02  SING  N  N   1  
QEA  C03  C02  SING  N  N   2  
QEA  C02  O05  SING  N  N   3  
QEA  C02  C01  SING  N  N   4  
QEA  C38  C37  DOUB  Y  N   5  
QEA  C38  C39  SING  Y  N   6  
QEA  O05  C06  SING  N  N   7  
QEA  C37  C36  SING  Y  N   8  
QEA  C39  C40  DOUB  Y  N   9  
QEA  C28  C29  DOUB  Y  N  10  
QEA  C28  N27  SING  Y  N  11  
QEA  C29  C30  SING  Y  N  12  
QEA  C06  O07  DOUB  N  N  13  
QEA  C06  N08  SING  N  N  14  
QEA  C36  C32  SING  Y  N  15  
QEA  C36  C35  DOUB  Y  N  16  
QEA  C31  C32  SING  N  N  17  
QEA  C31  C09  SING  N  N  18  
QEA  C40  C35  SING  Y  N  19  
QEA  C32  C33  DOUB  Y  N  20  
QEA  N27  C26  DOUB  Y  N  21  
QEA  C35  N34  SING  Y  N  22  
QEA  N08  C09  SING  N  N  23  
QEA  C09  C10  SING  N  N  24  
QEA  C30  C25  DOUB  Y  N  25  
QEA  C26  C25  SING  Y  N  26  
QEA  C33  N34  SING  Y  N  27  
QEA  C25  C24  SING  N  N  28  
QEA  C10  S11  SING  N  N  29  
QEA  C24  C23  SING  N  N  30  
QEA  C23  N22  SING  N  N  31  
QEA  C19  C18  DOUB  Y  N  32  
QEA  C19  C14  SING  Y  N  33  
QEA  S11  C12  SING  N  N  34  
QEA  C13  C14  SING  N  N  35  
QEA  C13  C12  SING  N  N  36  
QEA  C18  C17  SING  Y  N  37  
QEA  C14  C15  DOUB  Y  N  38  
QEA  N22  C20  SING  N  N  39  
QEA  C12  C20  SING  N  N  40  
QEA  C20  O21  DOUB  N  N  41  
QEA  C17  C16  DOUB  Y  N  42  
QEA  C15  C16  SING  Y  N  43  
QEA  C10  H1   SING  N  N  44  
QEA  C10  H2   SING  N  N  45  
QEA  C12  H3   SING  N  N  46  
QEA  C13  H4   SING  N  N  47  
QEA  C13  H5   SING  N  N  48  
QEA  C01  H6   SING  N  N  49  
QEA  C01  H7   SING  N  N  50  
QEA  C01  H8   SING  N  N  51  
QEA  C03  H9   SING  N  N  52  
QEA  C03  H10  SING  N  N  53  
QEA  C03  H11  SING  N  N  54  
QEA  C04  H12  SING  N  N  55  
QEA  C04  H13  SING  N  N  56  
QEA  C04  H14  SING  N  N  57  
QEA  C09  H15  SING  N  N  58  
QEA  C15  H16  SING  N  N  59  
QEA  C16  H17  SING  N  N  60  
QEA  C17  H18  SING  N  N  61  
QEA  C18  H19  SING  N  N  62  
QEA  C19  H20  SING  N  N  63  
QEA  C23  H21  SING  N  N  64  
QEA  C23  H22  SING  N  N  65  
QEA  C24  H23  SING  N  N  66  
QEA  C24  H24  SING  N  N  67  
QEA  C26  H25  SING  N  N  68  
QEA  C28  H26  SING  N  N  69  
QEA  C29  H27  SING  N  N  70  
QEA  C30  H28  SING  N  N  71  
QEA  C31  H29  SING  N  N  72  
QEA  C31  H30  SING  N  N  73  
QEA  C33  H31  SING  N  N  74  
QEA  C37  H32  SING  N  N  75  
QEA  C38  H33  SING  N  N  76  
QEA  C39  H34  SING  N  N  77  
QEA  C40  H35  SING  N  N  78  
QEA  N08  H36  SING  N  N  79  
QEA  N22  H37  SING  N  N  80  
QEA  N34  H38  SING  N  N  81  
#   #
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
QEA  SMILES            ACDLabs               12.01  "C(SC(C(=O)NCCc1cnccc1)Cc2ccccc2)C(Cc3cnc4c3cccc4)NC(=O)OC(C)(C)C"  
QEA  InChI             InChI                 1.03   "InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m1/s1"  
QEA  InChIKey          InChI                 1.03   DCMGBSFQWSUWCW-UHSQPCAPSA-N  
QEA  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34"  
QEA  SMILES            CACTVS                3.385  "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34"  
QEA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCc4cccnc4"  
QEA  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4"  
#   #
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
QEA  "SYSTEMATIC NAME"  ACDLabs               12.01  "tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate"  
QEA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{tert}-butyl ~{N}-[(2~{R})-1-(1~{H}-indol-3-yl)-3-[(2~{S})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-propan-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
QEA  "Create component"  2019-10-18  RCSB  
QEA  "Initial release"   2020-02-05  RCSB  
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