data_QEP
#

_chem_comp.id                                   QEP
_chem_comp.name                                 "tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C33 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                       570.745
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QEP
_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       6UNG
_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
QEP  C01  C1   C  0  1  N  N  N  -26.542  -23.062  -14.402   5.246  -3.541  -2.452  C01  QEP   1  
QEP  C02  C2   C  0  1  N  N  N  -25.790  -23.053  -13.041   4.068  -4.127  -1.671  C02  QEP   2  
QEP  C03  C3   C  0  1  N  N  N  -26.702  -23.883  -12.109   2.797  -4.034  -2.519  C03  QEP   3  
QEP  C04  C4   C  0  1  N  N  N  -24.429  -23.766  -13.319   4.354  -5.593  -1.340  C04  QEP   4  
QEP  C06  C5   C  0  1  N  N  N  -24.907  -21.357  -11.185   3.620  -2.064  -0.557  C06  QEP   5  
QEP  C09  C6   C  0  1  N  N  S  -24.229  -19.397   -9.526   3.021   0.088   0.417  C09  QEP   6  
QEP  C10  C7   C  0  1  N  N  N  -25.032  -18.818   -8.310   1.713   0.179  -0.371  C10  QEP   7  
QEP  C12  C8   C  0  1  N  N  N  -22.737  -18.052   -6.242  -1.063  -0.402  -0.503  C12  QEP   8  
QEP  C13  C9   C  0  1  N  N  R  -22.776  -19.568   -6.094  -2.291  -1.024   0.164  C13  QEP   9  
QEP  C15  C10  C  0  1  Y  N  N  -24.327  -20.986   -4.630  -2.800  -3.179   1.278  C15  QEP  10  
QEP  C16  C11  C  0  1  Y  N  N  -25.337  -21.156   -5.602  -3.782  -2.543   2.027  C16  QEP  11  
QEP  C17  C12  C  0  1  Y  N  N  -26.359  -22.125   -5.427  -4.487  -3.250   2.981  C17  QEP  12  
QEP  C18  C13  C  0  1  Y  N  N  -26.392  -22.948   -4.277  -4.218  -4.591   3.190  C18  QEP  13  
QEP  C19  C14  C  0  1  Y  N  N  -25.394  -22.794   -3.309  -3.241  -5.227   2.445  C19  QEP  14  
QEP  C20  C15  C  0  1  Y  N  N  -24.375  -21.826   -3.487  -2.532  -4.525   1.490  C20  QEP  15  
QEP  C21  C16  C  0  1  N  N  N  -21.362  -20.266   -6.397  -3.508  -0.771  -0.688  C21  QEP  16  
QEP  C24  C17  C  0  1  N  N  N  -19.994  -22.321   -6.987  -5.312   0.671  -1.465  C24  QEP  17  
QEP  C25  C18  C  0  1  Y  N  N  -19.566  -22.509   -8.409  -5.810   2.073  -1.224  C25  QEP  18  
QEP  C26  C19  C  0  1  Y  N  N  -18.263  -22.814   -8.729  -5.343   3.123  -1.992  C26  QEP  19  
QEP  C28  C20  C  0  1  Y  N  N  -18.688  -22.851  -11.031  -6.662   4.629  -0.851  C28  QEP  20  
QEP  C29  C21  C  0  1  Y  N  N  -20.035  -22.553  -10.807  -7.178   3.629  -0.049  C29  QEP  21  
QEP  C30  C22  C  0  1  Y  N  N  -20.439  -22.373   -9.479  -6.747   2.324  -0.234  C30  QEP  22  
QEP  C31  C23  C  0  1  N  N  N  -23.427  -18.253  -10.373   4.117   0.859  -0.322  C31  QEP  23  
QEP  C32  C24  C  0  1  Y  N  N  -22.210  -17.473   -9.782   3.780   2.328  -0.327  C32  QEP  24  
QEP  C33  C25  C  0  1  Y  N  N  -20.784  -17.898   -9.942   4.052   3.119   0.801  C33  QEP  25  
QEP  C34  C26  C  0  1  Y  N  N  -20.444  -19.114  -10.657   4.640   2.570   1.953  C34  QEP  26  
QEP  C35  C27  C  0  1  Y  N  N  -19.128  -19.518  -10.807   4.890   3.367   3.028  C35  QEP  27  
QEP  C36  C28  C  0  1  Y  N  N  -18.097  -18.758  -10.251   4.571   4.723   3.004  C36  QEP  28  
QEP  C37  C29  C  0  1  Y  N  N  -18.373  -17.594   -9.557   4.000   5.290   1.907  C37  QEP  29  
QEP  C38  C30  C  0  1  Y  N  N  -19.744  -17.166   -9.414   3.728   4.499   0.777  C38  QEP  30  
QEP  C39  C31  C  0  1  Y  N  N  -19.999  -15.937   -8.689   3.141   5.049  -0.375  C39  QEP  31  
QEP  C40  C32  C  0  1  Y  N  N  -21.320  -15.517   -8.540   2.892   4.252  -1.450  C40  QEP  32  
QEP  C41  C33  C  0  1  Y  N  N  -22.386  -16.267   -9.111   3.216   2.897  -1.428  C41  QEP  33  
QEP  N08  N1   N  0  1  N  N  N  -25.258  -20.187  -10.382   3.416  -1.317   0.546  N08  QEP  34  
QEP  N14  N2   N  0  1  N  N  N  -23.285  -20.004   -4.800  -2.089  -2.468   0.309  N14  QEP  35  
QEP  N23  N3   N  0  1  N  N  N  -21.235  -21.619   -6.727  -4.129   0.424  -0.637  N23  QEP  36  
QEP  N27  N4   N  0  1  Y  N  N  -17.844  -22.989   -9.978  -5.775   4.352  -1.787  N27  QEP  37  
QEP  O05  O1   O  0  1  N  N  N  -25.553  -21.635  -12.485   3.884  -3.379  -0.440  O05  QEP  38  
QEP  O07  O2   O  0  1  N  N  N  -24.021  -22.130  -10.747   3.567  -1.551  -1.657  O07  QEP  39  
QEP  O22  O3   O  0  1  N  N  N  -20.312  -19.570   -6.324  -3.929  -1.642  -1.418  O22  QEP  40  
QEP  S11  S1   S  0  1  N  N  N  -24.299  -17.503   -7.115   0.381  -0.608   0.575  S11  QEP  41  
QEP  H1   H1   H  0  1  N  N  N  -27.520  -22.572  -14.285   6.125  -3.502  -1.809  H1   QEP  42  
QEP  H2   H2   H  0  1  N  N  N  -25.948  -22.520  -15.153   5.457  -4.169  -3.317  H2   QEP  43  
QEP  H3   H3   H  0  1  N  N  N  -26.690  -24.101  -14.732   4.996  -2.534  -2.787  H3   QEP  44  
QEP  H4   H4   H  0  1  N  N  N  -26.251  -23.937  -11.107   2.935  -4.595  -3.443  H4   QEP  45  
QEP  H5   H5   H  0  1  N  N  N  -27.690  -23.404  -12.041   1.958  -4.451  -1.963  H5   QEP  46  
QEP  H6   H6   H  0  1  N  N  N  -26.814  -24.899  -12.516   2.594  -2.989  -2.755  H6   QEP  47  
QEP  H7   H7   H  0  1  N  N  N  -23.836  -23.798  -12.393   5.259  -5.659  -0.736  H7   QEP  48  
QEP  H8   H8   H  0  1  N  N  N  -24.617  -24.791  -13.670   3.514  -6.010  -0.784  H8   QEP  49  
QEP  H9   H9   H  0  1  N  N  N  -23.875  -23.211  -14.090   4.492  -6.154  -2.264  H9   QEP  50  
QEP  H10  H10  H  0  1  N  N  N  -23.482  -20.106   -9.139   2.879   0.518   1.408  H10  QEP  51  
QEP  H11  H11  H  0  1  N  N  N  -25.944  -18.371   -8.732   1.466   1.227  -0.544  H11  QEP  52  
QEP  H12  H12  H  0  1  N  N  N  -25.302  -19.681   -7.684   1.829  -0.329  -1.328  H12  QEP  53  
QEP  H13  H13  H  0  1  N  N  N  -21.858  -17.759   -6.835  -0.878  -0.896  -1.457  H13  QEP  54  
QEP  H14  H14  H  0  1  N  N  N  -22.682  -17.583   -5.248  -1.241   0.660  -0.673  H14  QEP  55  
QEP  H15  H15  H  0  1  N  N  N  -23.466  -19.943   -6.864  -2.436  -0.577   1.147  H15  QEP  56  
QEP  H16  H16  H  0  1  N  N  N  -25.332  -20.541   -6.490  -3.993  -1.496   1.865  H16  QEP  57  
QEP  H17  H17  H  0  1  N  N  N  -27.123  -22.236   -6.183  -5.250  -2.757   3.564  H17  QEP  58  
QEP  H18  H18  H  0  1  N  N  N  -27.174  -23.682   -4.149  -4.771  -5.141   3.936  H18  QEP  59  
QEP  H19  H19  H  0  1  N  N  N  -25.400  -23.414   -2.425  -3.033  -6.274   2.612  H19  QEP  60  
QEP  H20  H20  H  0  1  N  N  N  -23.612  -21.724   -2.730  -1.770  -5.023   0.909  H20  QEP  61  
QEP  H21  H21  H  0  1  N  N  N  -20.087  -23.322   -6.541  -6.093  -0.043  -1.204  H21  QEP  62  
QEP  H22  H22  H  0  1  N  N  N  -19.193  -21.765   -6.477  -5.050   0.554  -2.517  H22  QEP  63  
QEP  H23  H23  H  0  1  N  N  N  -17.547  -22.916   -7.927  -4.616   2.935  -2.768  H23  QEP  64  
QEP  H24  H24  H  0  1  N  N  N  -18.320  -22.971  -12.039  -6.992   5.648  -0.713  H24  QEP  65  
QEP  H25  H25  H  0  1  N  N  N  -20.735  -22.465  -11.625  -7.904   3.862   0.716  H25  QEP  66  
QEP  H26  H26  H  0  1  N  N  N  -21.469  -22.119   -9.280  -7.134   1.522   0.378  H26  QEP  67  
QEP  H27  H27  H  0  1  N  N  N  -24.175  -17.493  -10.645   5.071   0.707   0.182  H27  QEP  68  
QEP  H28  H28  H  0  1  N  N  N  -23.060  -18.748  -11.284   4.186   0.499  -1.348  H28  QEP  69  
QEP  H29  H29  H  0  1  N  N  N  -21.234  -19.716  -11.081   4.892   1.520   1.986  H29  QEP  70  
QEP  H30  H30  H  0  1  N  N  N  -18.899  -20.421  -11.354   5.341   2.942   3.912  H30  QEP  71  
QEP  H31  H31  H  0  1  N  N  N  -17.073  -19.083  -10.364   4.779   5.334   3.871  H31  QEP  72  
QEP  H32  H32  H  0  1  N  N  N  -17.572  -17.012   -9.127   3.758   6.343   1.903  H32  QEP  73  
QEP  H33  H33  H  0  1  N  N  N  -19.185  -15.361   -8.274   2.889   6.099  -0.407  H33  QEP  74  
QEP  H34  H34  H  0  1  N  N  N  -21.536  -14.615   -7.987   2.440   4.677  -2.334  H34  QEP  75  
QEP  H35  H35  H  0  1  N  N  N  -23.389  -15.878   -9.018   3.012   2.287  -2.296  H35  QEP  76  
QEP  H36  H36  H  0  1  N  N  N  -26.209  -19.879  -10.384   3.531  -1.710   1.426  H36  QEP  77  
QEP  H37  H37  H  0  1  N  N  N  -22.493  -20.361   -4.304  -1.461  -2.930  -0.268  H37  QEP  78  
QEP  H38  H38  H  0  1  N  N  N  -22.079  -22.152   -6.789  -3.792   1.122  -0.053  H38  QEP  79  
#   #
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
QEP  C01  C02  SING  N  N   1  
QEP  C04  C02  SING  N  N   2  
QEP  C02  O05  SING  N  N   3  
QEP  C02  C03  SING  N  N   4  
QEP  O05  C06  SING  N  N   5  
QEP  C06  O07  DOUB  N  N   6  
QEP  C06  N08  SING  N  N   7  
QEP  C28  C29  DOUB  Y  N   8  
QEP  C28  N27  SING  Y  N   9  
QEP  C29  C30  SING  Y  N  10  
QEP  C35  C34  DOUB  Y  N  11  
QEP  C35  C36  SING  Y  N  12  
QEP  C34  C33  SING  Y  N  13  
QEP  N08  C09  SING  N  N  14  
QEP  C31  C32  SING  N  N  15  
QEP  C31  C09  SING  N  N  16  
QEP  C36  C37  DOUB  Y  N  17  
QEP  N27  C26  DOUB  Y  N  18  
QEP  C33  C32  DOUB  Y  N  19  
QEP  C33  C38  SING  Y  N  20  
QEP  C32  C41  SING  Y  N  21  
QEP  C37  C38  SING  Y  N  22  
QEP  C09  C10  SING  N  N  23  
QEP  C30  C25  DOUB  Y  N  24  
QEP  C38  C39  DOUB  Y  N  25  
QEP  C41  C40  DOUB  Y  N  26  
QEP  C26  C25  SING  Y  N  27  
QEP  C39  C40  SING  Y  N  28  
QEP  C25  C24  SING  N  N  29  
QEP  C10  S11  SING  N  N  30  
QEP  S11  C12  SING  N  N  31  
QEP  C24  N23  SING  N  N  32  
QEP  N23  C21  SING  N  N  33  
QEP  C21  O22  DOUB  N  N  34  
QEP  C21  C13  SING  N  N  35  
QEP  C12  C13  SING  N  N  36  
QEP  C13  N14  SING  N  N  37  
QEP  C16  C17  DOUB  Y  N  38  
QEP  C16  C15  SING  Y  N  39  
QEP  C17  C18  SING  Y  N  40  
QEP  N14  C15  SING  N  N  41  
QEP  C15  C20  DOUB  Y  N  42  
QEP  C18  C19  DOUB  Y  N  43  
QEP  C20  C19  SING  Y  N  44  
QEP  C01  H1   SING  N  N  45  
QEP  C01  H2   SING  N  N  46  
QEP  C01  H3   SING  N  N  47  
QEP  C03  H4   SING  N  N  48  
QEP  C03  H5   SING  N  N  49  
QEP  C03  H6   SING  N  N  50  
QEP  C04  H7   SING  N  N  51  
QEP  C04  H8   SING  N  N  52  
QEP  C04  H9   SING  N  N  53  
QEP  C09  H10  SING  N  N  54  
QEP  C10  H11  SING  N  N  55  
QEP  C10  H12  SING  N  N  56  
QEP  C12  H13  SING  N  N  57  
QEP  C12  H14  SING  N  N  58  
QEP  C13  H15  SING  N  N  59  
QEP  C16  H16  SING  N  N  60  
QEP  C17  H17  SING  N  N  61  
QEP  C18  H18  SING  N  N  62  
QEP  C19  H19  SING  N  N  63  
QEP  C20  H20  SING  N  N  64  
QEP  C24  H21  SING  N  N  65  
QEP  C24  H22  SING  N  N  66  
QEP  C26  H23  SING  N  N  67  
QEP  C28  H24  SING  N  N  68  
QEP  C29  H25  SING  N  N  69  
QEP  C30  H26  SING  N  N  70  
QEP  C31  H27  SING  N  N  71  
QEP  C31  H28  SING  N  N  72  
QEP  C34  H29  SING  N  N  73  
QEP  C35  H30  SING  N  N  74  
QEP  C36  H31  SING  N  N  75  
QEP  C37  H32  SING  N  N  76  
QEP  C39  H33  SING  N  N  77  
QEP  C40  H34  SING  N  N  78  
QEP  C41  H35  SING  N  N  79  
QEP  N08  H36  SING  N  N  80  
QEP  N14  H37  SING  N  N  81  
QEP  N23  H38  SING  N  N  82  
#   #
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
QEP  SMILES            ACDLabs               12.01  "CC(OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc2cnccc2)Cc3cccc4c3cccc4)(C)C"  
QEP  InChI             InChI                 1.03   "InChI=1S/C33H38N4O3S/c1-33(2,3)40-32(39)37-28(19-26-14-9-13-25-12-7-8-17-29(25)26)22-41-23-30(36-27-15-5-4-6-16-27)31(38)35-21-24-11-10-18-34-20-24/h4-18,20,28,30,36H,19,21-23H2,1-3H3,(H,35,38)(H,37,39)/t28-,30-/m0/s1"  
QEP  InChIKey          InChI                 1.03   HETXCPWULXTMSC-JDXGNMNLSA-N  
QEP  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)OC(=O)N[C@H](CSC[C@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34"  
QEP  SMILES            CACTVS                3.385  "CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34"  
QEP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)Nc4ccccc4"  
QEP  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccccc4"  
#   #
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
QEP  "SYSTEMATIC NAME"  ACDLabs               12.01  "tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate"  
QEP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{tert}-butyl ~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{R})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]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
QEP  "Create component"  2019-10-18  RCSB  
QEP  "Initial release"   2020-02-05  RCSB  
##
