data_QDJ
#

_chem_comp.id                                   QDJ
_chem_comp.name                                 "tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C37 H39 N3 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-17
_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                       605.789
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QDJ
_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       6UNL
_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
QDJ  C01  C1   C  0  1  N  N  N  -27.321  -15.711  -11.714   0.179   4.078  -2.431  C01  QDJ   1  
QDJ  C02  C2   C  0  1  N  N  N  -27.277  -14.674  -10.544  -1.343   4.101  -2.589  C02  QDJ   2  
QDJ  C03  C3   C  0  1  N  N  N  -26.857  -13.268  -11.142  -1.947   5.067  -1.568  C03  QDJ   3  
QDJ  C04  C4   C  0  1  N  N  N  -28.693  -14.486   -9.956  -1.702   4.563  -4.003  C04  QDJ   4  
QDJ  C06  C5   C  0  1  N  N  N  -26.365  -16.415   -8.811  -1.642   2.212  -1.162  C06  QDJ   5  
QDJ  C09  C6   C  0  1  N  N  R  -23.747  -17.095   -8.762  -1.856   0.371   0.420  C09  QDJ   6  
QDJ  C10  C7   C  0  1  N  N  N  -22.957  -16.403   -7.545  -0.347   0.258   0.650  C10  QDJ   7  
QDJ  C12  C8   C  0  1  N  N  S  -22.573  -19.600   -5.769   2.095  -1.017  -0.035  C12  QDJ   8  
QDJ  C13  C9   C  0  1  N  N  N  -24.031  -20.203   -6.145   2.797  -2.108  -0.847  C13  QDJ   9  
QDJ  C14  C10  C  0  1  Y  N  N  -25.287  -19.723   -5.350   2.195  -3.448  -0.513  C14  QDJ  10  
QDJ  C15  C11  C  0  1  Y  N  N  -25.346  -18.993   -4.019   1.117  -3.945  -1.264  C15  QDJ  11  
QDJ  C16  C12  C  0  1  Y  N  N  -24.146  -18.665   -3.273   0.575  -3.214  -2.336  C16  QDJ  12  
QDJ  C17  C13  C  0  1  Y  N  N  -24.221  -17.986   -2.027  -0.469  -3.727  -3.041  C17  QDJ  13  
QDJ  C18  C14  C  0  1  Y  N  N  -25.471  -17.597   -1.490  -1.013  -4.969  -2.717  C18  QDJ  14  
QDJ  C19  C15  C  0  1  Y  N  N  -26.663  -17.904   -2.195  -0.515  -5.705  -1.687  C19  QDJ  15  
QDJ  C20  C16  C  0  1  Y  N  N  -26.575  -18.612   -3.464   0.564  -5.208  -0.935  C20  QDJ  16  
QDJ  C21  C17  C  0  1  Y  N  N  -27.842  -18.895   -4.130   1.105  -5.939   0.135  C21  QDJ  17  
QDJ  C22  C18  C  0  1  Y  N  N  -27.815  -19.575   -5.379   2.151  -5.426   0.841  C22  QDJ  18  
QDJ  C23  C19  C  0  1  Y  N  N  -26.551  -19.974   -5.964   2.697  -4.187   0.515  C23  QDJ  19  
QDJ  C24  C20  C  0  1  N  N  N  -21.308  -20.403   -6.215   2.785   0.303  -0.266  C24  QDJ  20  
QDJ  C27  C21  C  0  1  N  N  N  -19.791  -22.298   -6.706   4.594   1.876   0.169  C27  QDJ  21  
QDJ  C28  C22  C  0  1  Y  N  N  -19.529  -22.374   -8.208   5.835   1.950   1.020  C28  QDJ  22  
QDJ  C29  C23  C  0  1  Y  N  N  -18.235  -22.603   -8.707   7.047   1.498   0.531  C29  QDJ  23  
QDJ  C31  C24  C  0  1  Y  N  N  -18.960  -22.608  -10.930   8.119   2.051   2.494  C31  QDJ  24  
QDJ  C32  C25  C  0  1  Y  N  N  -20.286  -22.380  -10.530   6.946   2.526   3.047  C32  QDJ  25  
QDJ  C33  C26  C  0  1  Y  N  N  -20.557  -22.280   -9.155   5.778   2.477   2.301  C33  QDJ  26  
QDJ  C34  C27  C  0  1  N  N  N  -23.035  -18.475   -9.285  -2.474   1.247   1.513  C34  QDJ  27  
QDJ  C35  C28  C  0  1  Y  N  N  -21.755  -18.441  -10.208  -3.972   1.268   1.352  C35  QDJ  28  
QDJ  C36  C29  C  0  1  Y  N  N  -20.398  -18.088   -9.721  -4.752   0.217   1.862  C36  QDJ  29  
QDJ  C37  C30  C  0  1  Y  N  N  -20.236  -17.738   -8.371  -4.165  -0.872   2.528  C37  QDJ  30  
QDJ  C38  C31  C  0  1  Y  N  N  -18.987  -17.385   -7.821  -4.952  -1.872   3.009  C38  QDJ  31  
QDJ  C39  C32  C  0  1  Y  N  N  -17.888  -17.384   -8.646  -6.336  -1.834   2.851  C39  QDJ  32  
QDJ  C40  C33  C  0  1  Y  N  N  -18.020  -17.731  -10.005  -6.941  -0.796   2.211  C40  QDJ  33  
QDJ  C41  C34  C  0  1  Y  N  N  -19.288  -18.085  -10.523  -6.160   0.255   1.701  C41  QDJ  34  
QDJ  C42  C35  C  0  1  Y  N  N  -19.367  -18.422  -11.934  -6.748   1.344   1.035  C42  QDJ  35  
QDJ  C43  C36  C  0  1  Y  N  N  -20.652  -18.771  -12.447  -5.960   2.345   0.555  C43  QDJ  36  
QDJ  C44  C37  C  0  1  Y  N  N  -21.823  -18.785  -11.590  -4.577   2.309   0.717  C44  QDJ  37  
QDJ  N08  N1   N  0  1  N  N  N  -25.199  -17.255   -8.371  -2.107   0.976  -0.890  N08  QDJ  38  
QDJ  N26  N2   N  0  1  N  N  N  -21.110  -21.789   -6.296   3.924   0.593   0.393  N26  QDJ  39  
QDJ  N30  N3   N  0  1  Y  N  N  -17.965  -22.722  -10.020   8.137   1.560   1.270  N30  QDJ  40  
QDJ  O05  O1   O  0  1  N  N  N  -26.298  -15.130   -9.457  -1.872   2.768  -2.366  O05  QDJ  41  
QDJ  O07  O2   O  0  1  N  N  N  -27.504  -16.880   -8.604  -1.016   2.824  -0.320  O07  QDJ  42  
QDJ  O25  O3   O  0  1  N  N  N  -20.292  -19.777   -6.480   2.314   1.105  -1.045  O25  QDJ  43  
QDJ  S11  S1   S  0  1  N  N  N  -22.319  -17.558   -6.034   0.363  -0.894  -0.558  S11  QDJ  44  
QDJ  H1   H1   H  0  1  N  N  N  -27.611  -16.696  -11.321   0.577   5.080  -2.598  H1   QDJ  45  
QDJ  H2   H2   H  0  1  N  N  N  -28.056  -15.385  -12.465   0.435   3.749  -1.424  H2   QDJ  46  
QDJ  H3   H3   H  0  1  N  N  N  -26.327  -15.780  -12.180   0.610   3.390  -3.158  H3   QDJ  47  
QDJ  H4   H4   H  0  1  N  N  N  -26.820  -12.522  -10.335  -1.549   6.068  -1.735  H4   QDJ  48  
QDJ  H5   H5   H  0  1  N  N  N  -25.865  -13.351  -11.611  -3.031   5.084  -1.681  H5   QDJ  49  
QDJ  H6   H6   H  0  1  N  N  N  -27.594  -12.955  -11.896  -1.691   4.738  -0.561  H6   QDJ  50  
QDJ  H7   H7   H  0  1  N  N  N  -28.655  -13.756   -9.134  -1.271   3.875  -4.730  H7   QDJ  51  
QDJ  H8   H8   H  0  1  N  N  N  -29.370  -14.119  -10.741  -2.786   4.579  -4.115  H8   QDJ  52  
QDJ  H9   H9   H  0  1  N  N  N  -29.062  -15.449   -9.574  -1.304   5.564  -4.170  H9   QDJ  53  
QDJ  H10  H10  H  0  1  N  N  N  -23.705  -16.389   -9.605  -2.304  -0.622   0.454  H10  QDJ  54  
QDJ  H11  H11  H  0  1  N  N  N  -22.072  -15.910   -7.972   0.113   1.239   0.530  H11  QDJ  55  
QDJ  H12  H12  H  0  1  N  N  N  -22.549  -19.661   -4.671   2.138  -1.269   1.025  H12  QDJ  56  
QDJ  H13  H13  H  0  1  N  N  N  -24.212  -19.967   -7.204   2.670  -1.907  -1.911  H13  QDJ  57  
QDJ  H14  H14  H  0  1  N  N  N  -23.969  -21.294   -6.018   3.859  -2.115  -0.603  H14  QDJ  58  
QDJ  H15  H15  H  0  1  N  N  N  -23.181  -18.941   -3.671   0.986  -2.250  -2.598  H15  QDJ  59  
QDJ  H16  H16  H  0  1  N  N  N  -23.314  -17.764   -1.484  -0.883  -3.163  -3.864  H16  QDJ  60  
QDJ  H17  H17  H  0  1  N  N  N  -25.517  -17.069   -0.549  -1.842  -5.353  -3.293  H17  QDJ  61  
QDJ  H18  H18  H  0  1  N  N  N  -27.624  -17.616   -1.795  -0.947  -6.665  -1.447  H18  QDJ  62  
QDJ  H19  H19  H  0  1  N  N  N  -28.779  -18.595   -3.685   0.694  -6.903   0.398  H19  QDJ  63  
QDJ  H20  H20  H  0  1  N  N  N  -28.739  -19.795   -5.893   2.565  -5.990   1.663  H20  QDJ  64  
QDJ  H21  H21  H  0  1  N  N  N  -26.566  -20.488   -6.914   3.526  -3.803   1.090  H21  QDJ  65  
QDJ  H22  H22  H  0  1  N  N  N  -19.682  -23.313   -6.296   3.920   2.690   0.438  H22  QDJ  66  
QDJ  H23  H23  H  0  1  N  N  N  -19.027  -21.640   -6.266   4.868   1.964  -0.882  H23  QDJ  67  
QDJ  H24  H24  H  0  1  N  N  N  -17.420  -22.687   -8.004   7.101   1.090  -0.467  H24  QDJ  68  
QDJ  H25  H25  H  0  1  N  N  N  -18.730  -22.694  -11.982   9.033   2.085   3.069  H25  QDJ  69  
QDJ  H26  H26  H  0  1  N  N  N  -21.077  -22.284  -11.259   6.937   2.927   4.050  H26  QDJ  70  
QDJ  H27  H27  H  0  1  N  N  N  -21.573  -22.128   -8.823   4.846   2.842   2.707  H27  QDJ  71  
QDJ  H28  H28  H  0  1  N  N  N  -23.805  -19.030   -9.841  -2.219   0.840   2.491  H28  QDJ  72  
QDJ  H29  H29  H  0  1  N  N  N  -22.754  -19.040   -8.384  -2.084   2.261   1.428  H29  QDJ  73  
QDJ  H30  H30  H  0  1  N  N  N  -21.104  -17.739   -7.728  -3.093  -0.915   2.658  H30  QDJ  74  
QDJ  H31  H31  H  0  1  N  N  N  -18.896  -17.122   -6.777  -4.498  -2.708   3.520  H31  QDJ  75  
QDJ  H32  H32  H  0  1  N  N  N  -16.919  -17.116   -8.251  -6.938  -2.641   3.241  H32  QDJ  76  
QDJ  H33  H33  H  0  1  N  N  N  -17.154  -17.727  -10.651  -8.014  -0.780   2.095  H33  QDJ  77  
QDJ  H34  H34  H  0  1  N  N  N  -18.492  -18.409  -12.567  -7.819   1.387   0.905  H34  QDJ  78  
QDJ  H35  H35  H  0  1  N  N  N  -20.755  -19.029  -13.491  -6.415   3.181   0.044  H35  QDJ  79  
QDJ  H36  H36  H  0  1  N  N  N  -22.777  -19.065  -12.013  -3.974   3.116   0.327  H36  QDJ  80  
QDJ  H37  H37  H  0  1  N  N  N  -25.408  -18.008   -7.747  -2.607   0.487  -1.562  H37  QDJ  81  
QDJ  H38  H38  H  0  1  N  N  N  -21.853  -22.422   -6.079   4.300  -0.048   1.016  H38  QDJ  82  
QDJ  H39  H39  H  0  1  N  N  N  -23.627  -15.645   -7.113  -0.160  -0.111   1.658  H39  QDJ  83  
#   #
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
QDJ  C43  C42  DOUB  Y  N   1  
QDJ  C43  C44  SING  Y  N   2  
QDJ  C42  C41  SING  Y  N   3  
QDJ  C01  C02  SING  N  N   4  
QDJ  C44  C35  DOUB  Y  N   5  
QDJ  C03  C02  SING  N  N   6  
QDJ  C31  C32  DOUB  Y  N   7  
QDJ  C31  N30  SING  Y  N   8  
QDJ  C02  C04  SING  N  N   9  
QDJ  C02  O05  SING  N  N  10  
QDJ  C32  C33  SING  Y  N  11  
QDJ  C41  C40  DOUB  Y  N  12  
QDJ  C41  C36  SING  Y  N  13  
QDJ  C35  C36  SING  Y  N  14  
QDJ  C35  C34  SING  N  N  15  
QDJ  N30  C29  DOUB  Y  N  16  
QDJ  C40  C39  SING  Y  N  17  
QDJ  C36  C37  DOUB  Y  N  18  
QDJ  O05  C06  SING  N  N  19  
QDJ  C34  C09  SING  N  N  20  
QDJ  C33  C28  DOUB  Y  N  21  
QDJ  C06  O07  DOUB  N  N  22  
QDJ  C06  N08  SING  N  N  23  
QDJ  C09  N08  SING  N  N  24  
QDJ  C09  C10  SING  N  N  25  
QDJ  C29  C28  SING  Y  N  26  
QDJ  C39  C38  DOUB  Y  N  27  
QDJ  C37  C38  SING  Y  N  28  
QDJ  C28  C27  SING  N  N  29  
QDJ  C10  S11  SING  N  N  30  
QDJ  C27  N26  SING  N  N  31  
QDJ  O25  C24  DOUB  N  N  32  
QDJ  N26  C24  SING  N  N  33  
QDJ  C24  C12  SING  N  N  34  
QDJ  C13  C12  SING  N  N  35  
QDJ  C13  C14  SING  N  N  36  
QDJ  S11  C12  SING  N  N  37  
QDJ  C23  C22  DOUB  Y  N  38  
QDJ  C23  C14  SING  Y  N  39  
QDJ  C22  C21  SING  Y  N  40  
QDJ  C14  C15  DOUB  Y  N  41  
QDJ  C21  C20  DOUB  Y  N  42  
QDJ  C15  C20  SING  Y  N  43  
QDJ  C15  C16  SING  Y  N  44  
QDJ  C20  C19  SING  Y  N  45  
QDJ  C16  C17  DOUB  Y  N  46  
QDJ  C19  C18  DOUB  Y  N  47  
QDJ  C17  C18  SING  Y  N  48  
QDJ  C01  H1   SING  N  N  49  
QDJ  C01  H2   SING  N  N  50  
QDJ  C01  H3   SING  N  N  51  
QDJ  C03  H4   SING  N  N  52  
QDJ  C03  H5   SING  N  N  53  
QDJ  C03  H6   SING  N  N  54  
QDJ  C04  H7   SING  N  N  55  
QDJ  C04  H8   SING  N  N  56  
QDJ  C04  H9   SING  N  N  57  
QDJ  C09  H10  SING  N  N  58  
QDJ  C10  H11  SING  N  N  59  
QDJ  C12  H12  SING  N  N  60  
QDJ  C13  H13  SING  N  N  61  
QDJ  C13  H14  SING  N  N  62  
QDJ  C16  H15  SING  N  N  63  
QDJ  C17  H16  SING  N  N  64  
QDJ  C18  H17  SING  N  N  65  
QDJ  C19  H18  SING  N  N  66  
QDJ  C21  H19  SING  N  N  67  
QDJ  C22  H20  SING  N  N  68  
QDJ  C23  H21  SING  N  N  69  
QDJ  C27  H22  SING  N  N  70  
QDJ  C27  H23  SING  N  N  71  
QDJ  C29  H24  SING  N  N  72  
QDJ  C31  H25  SING  N  N  73  
QDJ  C32  H26  SING  N  N  74  
QDJ  C33  H27  SING  N  N  75  
QDJ  C34  H28  SING  N  N  76  
QDJ  C34  H29  SING  N  N  77  
QDJ  C37  H30  SING  N  N  78  
QDJ  C38  H31  SING  N  N  79  
QDJ  C39  H32  SING  N  N  80  
QDJ  C40  H33  SING  N  N  81  
QDJ  C42  H34  SING  N  N  82  
QDJ  C43  H35  SING  N  N  83  
QDJ  C44  H36  SING  N  N  84  
QDJ  N08  H37  SING  N  N  85  
QDJ  N26  H38  SING  N  N  86  
QDJ  C10  H39  SING  N  N  87  
#   #
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
QDJ  SMILES            ACDLabs               12.01  "CC(C)(OC(=O)NC(CSC(Cc2c1c(cccc1)ccc2)C(NCc3cnccc3)=O)Cc5c4ccccc4ccc5)C"  
QDJ  InChI             InChI                 1.03   "InChI=1S/C37H39N3O3S/c1-37(2,3)43-36(42)40-31(21-29-16-8-14-27-12-4-6-18-32(27)29)25-44-34(35(41)39-24-26-11-10-20-38-23-26)22-30-17-9-15-28-13-5-7-19-33(28)30/h4-20,23,31,34H,21-22,24-25H2,1-3H3,(H,39,41)(H,40,42)/t31-,34+/m1/s1"  
QDJ  InChIKey          InChI                 1.03   QMZMGTUKKSNABX-FJQKOURKSA-N  
QDJ  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)NCc3cccnc3)Cc4cccc5ccccc45"  
QDJ  SMILES            CACTVS                3.385  "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1cccc2ccccc12)C(=O)NCc3cccnc3)Cc4cccc5ccccc45"  
QDJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)OC(=O)N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3cccc4c3cccc4)C(=O)NCc5cccnc5"  
QDJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3cccc4c3cccc4)C(=O)NCc5cccnc5"  
#   #
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
QDJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate"  
QDJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{tert}-butyl ~{N}-[(2~{R})-1-naphthalen-1-yl-3-[(2~{S})-3-naphthalen-1-yl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)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
QDJ  "Create component"  2019-10-17  RCSB  
QDJ  "Initial release"   2020-02-05  RCSB  
##
