data_G0J
#

_chem_comp.id                                   G0J
_chem_comp.name                                 "Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H36 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-02
_chem_comp.pdbx_modified_date                   2019-03-29
_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                       488.621
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G0J
_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       6DA8
_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
G0J  C20  C1   C  0  1  N  N  N  -17.015  -30.977   -6.014  -2.611  -0.518  -0.324  C20  G0J   1  
G0J  C14  C2   C  0  1  Y  N  N  -13.217  -31.461   -4.907  -2.010   2.210   0.475  C14  G0J   2  
G0J  C16  C3   C  0  1  Y  N  N  -11.015  -31.962   -3.941  -0.670   2.981   2.303  C16  G0J   3  
G0J  C18  C4   C  0  1  Y  N  N  -11.118  -31.090   -6.188  -2.988   2.487   2.643  C18  G0J   4  
G0J  C15  C5   C  0  1  Y  N  N  -12.434  -31.920   -3.846  -0.790   2.630   0.972  C15  G0J   5  
G0J  C23  C6   C  0  1  N  N  N  -18.742  -29.115   -6.356  -4.804  -1.401   0.267  C23  G0J   6  
G0J  C13  C7   C  0  1  N  N  N  -14.739  -31.418   -4.830  -2.141   1.828  -0.977  C13  G0J   7  
G0J  C12  C8   C  0  1  N  N  R  -15.453  -31.173   -6.202  -1.723   0.368  -1.159  C12  G0J   8  
G0J  C10  C9   C  0  1  N  N  N  -14.666  -31.694   -8.593   0.600   0.554  -1.818  C10  G0J   9  
G0J  C17  C10  C  0  1  Y  N  N  -10.341  -31.547   -5.113  -1.769   2.912   3.138  C17  G0J  10  
G0J  C25  C11  C  0  1  Y  N  N  -17.992  -28.954   -8.759  -6.761  -2.040  -1.172  C25  G0J  11  
G0J  C27  C12  C  0  1  Y  N  N  -19.480  -28.155  -10.481  -8.825  -0.868  -0.920  C27  G0J  12  
G0J  C01  C13  C  0  1  N  N  N  -10.044  -36.270   -9.386   4.176  -1.339   2.952  C01  G0J  13  
G0J  C02  C14  C  0  1  N  N  N  -11.527  -36.274   -9.871   4.534  -2.248   1.775  C02  G0J  14  
G0J  C03  C15  C  0  1  N  N  N  -11.479  -36.384  -11.396   5.865  -1.798   1.168  C03  G0J  15  
G0J  C04  C16  C  0  1  N  N  N  -12.202  -37.531   -9.243   4.660  -3.692   2.265  C04  G0J  16  
G0J  C06  C17  C  0  1  N  N  N  -13.414  -34.808   -8.764   3.252  -0.958   0.229  C06  G0J  17  
G0J  C09  C18  C  0  1  N  N  S  -14.676  -32.757   -9.855   2.037   0.502  -1.297  C09  G0J  18  
G0J  C19  C19  C  0  1  Y  N  N  -12.534  -31.047   -6.081  -3.108   2.136   1.312  C19  G0J  19  
G0J  C24  C20  C  0  1  Y  N  N  -19.011  -28.771   -7.799  -6.236  -1.235  -0.174  C24  G0J  20  
G0J  C26  C21  C  0  1  Y  N  N  -18.221  -28.647  -10.118  -8.082  -1.848  -1.548  C26  G0J  21  
G0J  C29  C22  C  0  1  Y  N  N  -20.208  -28.271   -8.258  -7.042  -0.278   0.414  C29  G0J  22  
G0J  C30  C23  C  0  1  N  N  N  -15.970  -32.500  -10.782   3.008   0.747  -2.454  C30  G0J  23  
G0J  C31  C24  C  0  1  Y  N  N  -17.418  -32.681  -10.241   4.416   0.818  -1.923  C31  G0J  24  
G0J  C32  C25  C  0  1  Y  N  N  -18.447  -32.924  -11.143   4.943   2.032  -1.522  C32  G0J  25  
G0J  C33  C26  C  0  1  Y  N  N  -19.770  -33.079  -10.709   6.235   2.097  -1.034  C33  G0J  26  
G0J  C34  C27  C  0  1  Y  N  N  -20.115  -33.007   -9.349   6.999   0.949  -0.946  C34  G0J  27  
G0J  C35  C28  C  0  1  Y  N  N  -19.098  -32.763   -8.435   6.472  -0.265  -1.346  C35  G0J  28  
G0J  C36  C29  C  0  1  Y  N  N  -17.778  -32.601   -8.885   5.179  -0.331  -1.830  C36  G0J  29  
G0J  N08  N1   N  0  1  N  N  N  -14.595  -34.226   -9.442   2.298  -0.815  -0.712  N08  G0J  30  
G0J  N11  N2   N  0  1  N  N  N  -15.179  -32.241   -7.252  -0.327   0.201  -0.734  N11  G0J  31  
G0J  N22  N3   N  0  1  N  N  N  -17.413  -29.613   -6.338  -3.941  -0.535  -0.541  N22  G0J  32  
G0J  N28  N4   N  0  1  Y  N  N  -20.418  -27.979   -9.535  -8.296  -0.127   0.034  N28  G0J  33  
G0J  O05  O1   O  0  1  N  N  N  -12.152  -34.913   -9.519   3.491  -2.169   0.767  O05  G0J  34  
G0J  O07  O2   O  0  1  N  N  N  -13.469  -35.189   -7.613   3.897   0.006   0.591  O07  G0J  35  
G0J  O21  O3   O  0  1  N  N  N  -17.766  -31.798   -5.689  -2.129  -1.218   0.541  O21  G0J  36  
G0J  H1   H1   H  0  1  N  N  N  -10.440  -32.319   -3.099   0.283   3.309   2.691  H1   G0J  37  
G0J  H2   H2   H  0  1  N  N  N  -10.638  -30.770   -7.101  -3.845   2.429   3.297  H2   G0J  38  
G0J  H3   H3   H  0  1  N  N  N  -12.914  -32.249   -2.936   0.069   2.684   0.319  H3   G0J  39  
G0J  H4   H4   H  0  1  N  N  N  -18.828  -28.220   -5.723  -4.713  -1.126   1.317  H4   G0J  40  
G0J  H5   H5   H  0  1  N  N  N  -19.447  -29.882   -6.004  -4.502  -2.440   0.136  H5   G0J  41  
G0J  H6   H6   H  0  1  N  N  N  -15.025  -30.607   -4.144  -3.177   1.951  -1.293  H6   G0J  42  
G0J  H7   H7   H  0  1  N  N  N  -15.090  -32.380   -4.427  -1.499   2.468  -1.581  H7   G0J  43  
G0J  H8   H8   H  0  1  N  N  N  -15.064  -30.222   -6.596  -1.818   0.091  -2.209  H8   G0J  44  
G0J  H9   H9   H  0  1  N  N  N  -13.630  -31.356   -8.445   0.378   1.561  -2.172  H9   G0J  45  
G0J  H10  H10  H  0  1  N  N  N  -15.296  -30.836   -8.870   0.485  -0.154  -2.638  H10  G0J  46  
G0J  H11  H11  H  0  1  N  N  N   -9.264  -31.581   -5.178  -1.675   3.187   4.179  H11  G0J  47  
G0J  H12  H12  H  0  1  N  N  N  -17.028  -29.332   -8.451  -6.155  -2.795  -1.649  H12  G0J  48  
G0J  H13  H13  H  0  1  N  N  N  -19.696  -27.919  -11.513  -9.855  -0.712  -1.207  H13  G0J  49  
G0J  H14  H14  H  0  1  N  N  N  -10.017  -36.192   -8.289   3.228  -1.660   3.384  H14  G0J  50  
G0J  H15  H15  H  0  1  N  N  N   -9.553  -37.203   -9.700   4.959  -1.398   3.708  H15  G0J  51  
G0J  H16  H16  H  0  1  N  N  N   -9.516  -35.412   -9.828   4.086  -0.310   2.602  H16  G0J  52  
G0J  H17  H17  H  0  1  N  N  N  -11.036  -37.350  -11.681   5.775  -0.769   0.818  H17  G0J  53  
G0J  H18  H18  H  0  1  N  N  N  -12.500  -36.316  -11.801   6.647  -1.857   1.924  H18  G0J  54  
G0J  H19  H19  H  0  1  N  N  N  -10.867  -35.565  -11.803   6.120  -2.446   0.330  H19  G0J  55  
G0J  H20  H20  H  0  1  N  N  N  -12.224  -37.427   -8.148   4.915  -4.340   1.427  H20  G0J  56  
G0J  H21  H21  H  0  1  N  N  N  -13.230  -37.623   -9.623   5.443  -3.751   3.022  H21  G0J  57  
G0J  H22  H22  H  0  1  N  N  N  -11.628  -38.429   -9.515   3.712  -4.013   2.697  H22  G0J  58  
G0J  H23  H23  H  0  1  N  N  N  -13.791  -32.527  -10.467   2.177   1.271  -0.538  H23  G0J  59  
G0J  H24  H24  H  0  1  N  N  N  -13.110  -30.687   -6.921  -4.060   1.804   0.925  H24  G0J  60  
G0J  H25  H25  H  0  1  N  N  N  -17.446  -28.788  -10.857  -8.524  -2.457  -2.323  H25  G0J  61  
G0J  H26  H26  H  0  1  N  N  N  -21.008  -28.110   -7.551  -6.641   0.354   1.193  H26  G0J  62  
G0J  H27  H27  H  0  1  N  N  N  -15.874  -33.181  -11.641   2.931  -0.070  -3.172  H27  G0J  63  
G0J  H28  H28  H  0  1  N  N  N  -15.899  -31.459  -11.130   2.757   1.687  -2.946  H28  G0J  64  
G0J  H29  H29  H  0  1  N  N  N  -18.223  -32.995  -12.197   4.346   2.929  -1.590  H29  G0J  65  
G0J  H30  H30  H  0  1  N  N  N  -20.545  -33.259  -11.439   6.647   3.045  -0.721  H30  G0J  66  
G0J  H31  H31  H  0  1  N  N  N  -21.137  -33.137   -9.025   8.009   1.000  -0.566  H31  G0J  67  
G0J  H32  H32  H  0  1  N  N  N  -19.322  -32.698   -7.381   7.070  -1.162  -1.278  H32  G0J  68  
G0J  H33  H33  H  0  1  N  N  N  -17.005  -32.406   -8.157   4.766  -1.280  -2.139  H33  G0J  69  
G0J  H34  H34  H  0  1  N  N  N  -15.374  -34.821   -9.638   1.783  -1.585  -1.001  H34  G0J  70  
G0J  H35  H35  H  0  1  N  N  N  -16.030  -32.739   -7.422  -0.158  -0.737  -0.405  H35  G0J  71  
G0J  H37  H37  H  0  1  N  N  N  -16.683  -28.969   -6.569  -4.327   0.025  -1.233  H37  G0J  72  
#   #
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
G0J  C03  C02  SING  N  N   1  
G0J  C32  C33  DOUB  Y  N   2  
G0J  C32  C31  SING  Y  N   3  
G0J  C30  C31  SING  N  N   4  
G0J  C30  C09  SING  N  N   5  
G0J  C33  C34  SING  Y  N   6  
G0J  C27  C26  DOUB  Y  N   7  
G0J  C27  N28  SING  Y  N   8  
G0J  C31  C36  DOUB  Y  N   9  
G0J  C26  C25  SING  Y  N  10  
G0J  C02  O05  SING  N  N  11  
G0J  C02  C01  SING  N  N  12  
G0J  C02  C04  SING  N  N  13  
G0J  C09  N08  SING  N  N  14  
G0J  C09  C10  SING  N  N  15  
G0J  N28  C29  DOUB  Y  N  16  
G0J  O05  C06  SING  N  N  17  
G0J  N08  C06  SING  N  N  18  
G0J  C34  C35  DOUB  Y  N  19  
G0J  C36  C35  SING  Y  N  20  
G0J  C06  O07  DOUB  N  N  21  
G0J  C25  C24  DOUB  Y  N  22  
G0J  C10  N11  SING  N  N  23  
G0J  C29  C24  SING  Y  N  24  
G0J  C24  C23  SING  N  N  25  
G0J  N11  C12  SING  N  N  26  
G0J  C23  N22  SING  N  N  27  
G0J  N22  C20  SING  N  N  28  
G0J  C12  C20  SING  N  N  29  
G0J  C12  C13  SING  N  N  30  
G0J  C18  C19  DOUB  Y  N  31  
G0J  C18  C17  SING  Y  N  32  
G0J  C19  C14  SING  Y  N  33  
G0J  C20  O21  DOUB  N  N  34  
G0J  C17  C16  DOUB  Y  N  35  
G0J  C14  C13  SING  N  N  36  
G0J  C14  C15  DOUB  Y  N  37  
G0J  C16  C15  SING  Y  N  38  
G0J  C16  H1   SING  N  N  39  
G0J  C18  H2   SING  N  N  40  
G0J  C15  H3   SING  N  N  41  
G0J  C23  H4   SING  N  N  42  
G0J  C23  H5   SING  N  N  43  
G0J  C13  H6   SING  N  N  44  
G0J  C13  H7   SING  N  N  45  
G0J  C12  H8   SING  N  N  46  
G0J  C10  H9   SING  N  N  47  
G0J  C10  H10  SING  N  N  48  
G0J  C17  H11  SING  N  N  49  
G0J  C25  H12  SING  N  N  50  
G0J  C27  H13  SING  N  N  51  
G0J  C01  H14  SING  N  N  52  
G0J  C01  H15  SING  N  N  53  
G0J  C01  H16  SING  N  N  54  
G0J  C03  H17  SING  N  N  55  
G0J  C03  H18  SING  N  N  56  
G0J  C03  H19  SING  N  N  57  
G0J  C04  H20  SING  N  N  58  
G0J  C04  H21  SING  N  N  59  
G0J  C04  H22  SING  N  N  60  
G0J  C09  H23  SING  N  N  61  
G0J  C19  H24  SING  N  N  62  
G0J  C26  H25  SING  N  N  63  
G0J  C29  H26  SING  N  N  64  
G0J  C30  H27  SING  N  N  65  
G0J  C30  H28  SING  N  N  66  
G0J  C32  H29  SING  N  N  67  
G0J  C33  H30  SING  N  N  68  
G0J  C34  H31  SING  N  N  69  
G0J  C35  H32  SING  N  N  70  
G0J  C36  H33  SING  N  N  71  
G0J  N08  H34  SING  N  N  72  
G0J  N11  H35  SING  N  N  73  
G0J  N22  H37  SING  N  N  74  
#   #
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
G0J  SMILES            ACDLabs               12.01  "C(=O)(C(Cc1ccccc1)NCC(NC(=O)OC(C)(C)C)Cc2ccccc2)NCc3cccnc3"  
G0J  InChI             InChI                 1.03   "InChI=1S/C29H36N4O3/c1-29(2,3)36-28(35)33-25(17-22-11-6-4-7-12-22)21-31-26(18-23-13-8-5-9-14-23)27(34)32-20-24-15-10-16-30-19-24/h4-16,19,25-26,31H,17-18,20-21H2,1-3H3,(H,32,34)(H,33,35)/t25-,26+/m0/s1"  
G0J  InChIKey          InChI                 1.03   RLXQYSRXFSZPNG-IZZNHLLZSA-N  
G0J  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3"  
G0J  SMILES            CACTVS                3.385  "CC(C)(C)OC(=O)N[CH](CN[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3"  
G0J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN[C@H](Cc2ccccc2)C(=O)NCc3cccnc3"  
G0J  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C)OC(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)NCc3cccnc3"  
#   #
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
G0J  "SYSTEMATIC NAME"  ACDLabs               12.01  "Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide"  
G0J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{tert}-butyl ~{N}-[(2~{S})-1-[[(2~{R})-1-oxidanylidene-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]amino]-3-phenyl-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
G0J  "Create component"  2018-05-02  RCSB  
G0J  "Initial release"   2019-04-03  RCSB  
##
