data_G0Y
#

_chem_comp.id                                   G0Y
_chem_comp.name                                 "tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H37 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                    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                       519.698
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G0Y
_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       6DAG
_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
G0Y  C10  C1   C  0  1  N  N  N  -15.401  -34.945   -7.186  -1.572   1.535  -0.199  C10  G0Y   1  
G0Y  C15  C2   C  0  1  Y  N  N  -12.074  -30.754   -4.638   2.726   3.704  -0.908  C15  G0Y   2  
G0Y  C17  C3   C  0  1  Y  N  N  -12.619  -31.489   -2.388   5.085   4.065  -0.708  C17  G0Y   3  
G0Y  C20  C4   C  0  1  N  N  N  -16.430  -31.656   -6.122   2.285   0.012   0.383  C20  G0Y   4  
G0Y  C24  C5   C  0  1  N  N  N  -18.631  -28.675   -6.448   5.784  -0.605  -0.715  C24  G0Y   5  
G0Y  C01  C6   C  0  1  N  N  N  -15.911  -39.117   -6.274  -6.682  -2.469  -0.308  C01  G0Y   6  
G0Y  C02  C7   C  0  1  N  N  N  -17.328  -39.004   -5.653  -5.327  -3.169  -0.191  C02  G0Y   7  
G0Y  C04  C8   C  0  1  N  N  N  -17.283  -39.666   -4.215  -5.030  -3.462   1.281  C04  G0Y   8  
G0Y  C16  C9   C  0  1  Y  N  N  -11.716  -30.942   -3.297   3.895   4.269  -1.383  C16  G0Y   9  
G0Y  C06  C10  C  0  1  N  N  N  -17.660  -36.794   -6.796  -4.127  -1.107  -0.151  C06  G0Y  10  
G0Y  C18  C11  C  0  1  Y  N  N  -13.868  -31.862   -2.782   5.103   3.306   0.447  C18  G0Y  11  
G0Y  C23  C12  C  0  1  N  N  N  -18.384  -30.132   -6.296   4.531  -0.893   0.115  C23  G0Y  12  
G0Y  C31  C13  C  0  1  N  N  N  -17.026  -34.445   -8.912  -3.986   2.049  -0.585  C31  G0Y  13  
G0Y  C32  C14  C  0  1  Y  N  N  -18.095  -33.635   -9.376  -5.397   1.634  -0.256  C32  G0Y  14  
G0Y  C33  C15  C  0  1  Y  N  N  -18.704  -32.703   -8.544  -6.003   2.099   0.896  C33  G0Y  15  
G0Y  C09  C16  C  0  1  N  N  R  -16.852  -34.517   -7.406  -3.004   1.048   0.028  C09  G0Y  16  
G0Y  C12  C17  C  0  1  N  N  S  -14.928  -32.137   -6.414   1.208   1.006   0.029  C12  G0Y  17  
G0Y  C03  C18  C  0  1  N  N  N  -18.403  -39.789   -6.409  -5.362  -4.483  -0.975  C03  G0Y  18  
G0Y  C13  C19  C  0  1  N  N  N  -13.887  -31.001   -6.473   1.471   2.324   0.761  C13  G0Y  19  
G0Y  C14  C20  C  0  1  Y  N  N  -13.358  -31.113   -5.067   2.745   2.940   0.244  C14  G0Y  20  
G0Y  C19  C21  C  0  1  Y  N  N  -14.210  -31.671   -4.100   3.934   2.741   0.921  C19  G0Y  21  
G0Y  C25  C22  C  0  1  Y  N  N  -19.015  -28.548   -7.853   6.860  -1.599  -0.362  C25  G0Y  22  
G0Y  C26  C23  C  0  1  Y  N  N  -18.113  -28.574   -8.912   6.964  -2.796  -1.052  C26  G0Y  23  
G0Y  C27  C24  C  0  1  Y  N  N  -18.526  -28.481  -10.242   7.970  -3.680  -0.693  C27  G0Y  24  
G0Y  C28  C25  C  0  1  Y  N  N  -19.906  -28.394  -10.467   8.830  -3.341   0.334  C28  G0Y  25  
G0Y  C30  C26  C  0  1  Y  N  N  -20.352  -28.491   -8.193   7.760  -1.325   0.651  C30  G0Y  26  
G0Y  C34  C27  C  0  1  Y  N  N  -19.713  -31.920   -9.002  -7.297   1.718   1.199  C34  G0Y  27  
G0Y  C35  C28  C  0  1  Y  N  N  -20.120  -32.072  -10.304  -7.985   0.873   0.349  C35  G0Y  28  
G0Y  C36  C29  C  0  1  Y  N  N  -19.518  -33.013  -11.142  -7.379   0.408  -0.804  C36  G0Y  29  
G0Y  C37  C30  C  0  1  Y  N  N  -18.507  -33.791  -10.673  -6.088   0.794  -1.109  C37  G0Y  30  
G0Y  N08  N1   N  0  1  N  N  N  -17.865  -35.417   -6.724  -3.181  -0.261  -0.605  N08  G0Y  31  
G0Y  N22  N2   N  0  1  N  N  N  -17.015  -30.534   -6.659   3.485   0.073  -0.228  N22  G0Y  32  
G0Y  N29  N3   N  0  1  Y  N  N  -20.786  -28.396   -9.436   8.701  -2.192   0.970  N29  G0Y  33  
G0Y  O05  O1   O  0  1  N  N  N  -17.693  -37.562   -5.581  -4.290  -2.310  -0.733  O05  G0Y  34  
G0Y  O07  O2   O  0  1  N  N  N  -17.448  -37.303   -7.896  -4.832  -0.784   0.784  O07  G0Y  35  
G0Y  O21  O3   O  0  1  N  N  N  -17.123  -32.326   -5.264   2.072  -0.842   1.217  O21  G0Y  36  
G0Y  S11  S1   S  0  1  N  N  N  -14.636  -33.405   -7.761  -0.408   0.349   0.528  S11  G0Y  37  
G0Y  H1   H1   H  0  1  N  N  N  -15.119  -35.812   -7.802  -1.383   1.621  -1.269  H1   G0Y  38  
G0Y  H2   H2   H  0  1  N  N  N  -15.179  -35.158   -6.130  -1.440   2.509   0.272  H2   G0Y  39  
G0Y  H3   H3   H  0  1  N  N  N  -11.365  -30.335   -5.336   1.797   3.862  -1.436  H3   G0Y  40  
G0Y  H4   H4   H  0  1  N  N  N  -12.325  -31.619   -1.357   5.998   4.506  -1.079  H4   G0Y  41  
G0Y  H5   H5   H  0  1  N  N  N  -17.721  -28.096   -6.234   5.544  -0.690  -1.775  H5   G0Y  42  
G0Y  H6   H6   H  0  1  N  N  N  -19.443  -28.341   -5.785   6.136   0.404  -0.502  H6   G0Y  43  
G0Y  H7   H7   H  0  1  N  N  N  -15.200  -38.528   -5.676  -6.894  -2.261  -1.357  H7   G0Y  44  
G0Y  H8   H8   H  0  1  N  N  N  -15.598  -40.171   -6.283  -7.461  -3.115   0.098  H8   G0Y  45  
G0Y  H9   H9   H  0  1  N  N  N  -15.930  -38.732   -7.304  -6.657  -1.533   0.250  H9   G0Y  46  
G0Y  H10  H10  H  0  1  N  N  N  -16.527  -39.156   -3.599  -5.808  -4.107   1.688  H10  G0Y  47  
G0Y  H11  H11  H  0  1  N  N  N  -18.269  -39.572   -3.737  -4.064  -3.961   1.365  H11  G0Y  48  
G0Y  H12  H12  H  0  1  N  N  N  -17.021  -40.730   -4.309  -5.005  -2.526   1.839  H12  G0Y  49  
G0Y  H13  H13  H  0  1  N  N  N  -10.728  -30.660   -2.964   3.880   4.869  -2.280  H13  G0Y  50  
G0Y  H14  H14  H  0  1  N  N  N  -14.568  -32.294   -2.082   6.030   3.154   0.979  H14  G0Y  51  
G0Y  H15  H15  H  0  1  N  N  N  -19.090  -30.675   -6.942   4.178  -1.902  -0.097  H15  G0Y  52  
G0Y  H16  H16  H  0  1  N  N  N  -18.562  -30.408   -5.246   4.771  -0.808   1.175  H16  G0Y  53  
G0Y  H17  H17  H  0  1  N  N  N  -17.194  -35.468   -9.281  -3.857   2.068  -1.667  H17  G0Y  54  
G0Y  H18  H18  H  0  1  N  N  N  -16.093  -34.049   -9.340  -3.795   3.042  -0.178  H18  G0Y  55  
G0Y  H19  H19  H  0  1  N  N  N  -18.370  -32.601   -7.522  -5.465   2.759   1.561  H19  G0Y  56  
G0Y  H20  H20  H  0  1  N  N  N  -16.970  -33.501   -7.000  -3.194   0.963   1.098  H20  G0Y  57  
G0Y  H21  H21  H  0  1  N  N  N  -14.657  -32.705   -5.512   1.214   1.180  -1.047  H21  G0Y  58  
G0Y  H22  H22  H  0  1  N  N  N  -19.374  -39.658   -5.908  -5.574  -4.275  -2.024  H22  G0Y  59  
G0Y  H23  H23  H  0  1  N  N  N  -18.470  -39.417   -7.442  -4.396  -4.982  -0.891  H23  G0Y  60  
G0Y  H24  H24  H  0  1  N  N  N  -18.137  -40.856   -6.420  -6.141  -5.128  -0.568  H24  G0Y  61  
G0Y  H25  H25  H  0  1  N  N  N  -13.108  -31.191   -7.226   0.640   3.008   0.587  H25  G0Y  62  
G0Y  H26  H26  H  0  1  N  N  N  -14.351  -30.022   -6.665   1.567   2.134   1.830  H26  G0Y  63  
G0Y  H27  H27  H  0  1  N  N  N  -15.200  -31.970   -4.412   3.949   2.144   1.821  H27  G0Y  64  
G0Y  H28  H28  H  0  1  N  N  N  -17.059  -28.669   -8.698   6.277  -3.035  -1.851  H28  G0Y  65  
G0Y  H29  H29  H  0  1  N  N  N  -17.817  -28.476  -11.057   8.080  -4.623  -1.209  H29  G0Y  66  
G0Y  H30  H30  H  0  1  N  N  N  -20.275  -28.324  -11.480   9.616  -4.023   0.620  H30  G0Y  67  
G0Y  H31  H31  H  0  1  N  N  N  -21.083  -28.526   -7.398   7.689  -0.392   1.190  H31  G0Y  68  
G0Y  H32  H32  H  0  1  N  N  N  -20.185  -31.194   -8.357  -7.770   2.080   2.100  H32  G0Y  69  
G0Y  H33  H33  H  0  1  N  N  N  -20.919  -31.454  -10.687  -8.996   0.575   0.585  H33  G0Y  70  
G0Y  H34  H34  H  0  1  N  N  N  -19.856  -33.122  -12.162  -7.919  -0.248  -1.470  H34  G0Y  71  
G0Y  H35  H35  H  0  1  N  N  N  -18.035  -34.522  -11.314  -5.615   0.431  -2.010  H35  G0Y  72  
G0Y  H36  H36  H  0  1  N  N  N  -18.652  -35.036   -6.240  -2.618  -0.518  -1.352  H36  G0Y  73  
G0Y  H37  H37  H  0  1  N  N  N  -16.499  -29.978   -7.311   3.655   0.756  -0.895  H37  G0Y  74  
#   #
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
G0Y  C36  C37  DOUB  Y  N   1  
G0Y  C36  C35  SING  Y  N   2  
G0Y  C37  C32  SING  Y  N   3  
G0Y  C28  C27  DOUB  Y  N   4  
G0Y  C28  N29  SING  Y  N   5  
G0Y  C35  C34  DOUB  Y  N   6  
G0Y  C27  C26  SING  Y  N   7  
G0Y  N29  C30  DOUB  Y  N   8  
G0Y  C32  C31  SING  N  N   9  
G0Y  C32  C33  DOUB  Y  N  10  
G0Y  C34  C33  SING  Y  N  11  
G0Y  C26  C25  DOUB  Y  N  12  
G0Y  C31  C09  SING  N  N  13  
G0Y  C30  C25  SING  Y  N  14  
G0Y  O07  C06  DOUB  N  N  15  
G0Y  C25  C24  SING  N  N  16  
G0Y  S11  C10  SING  N  N  17  
G0Y  S11  C12  SING  N  N  18  
G0Y  C09  C10  SING  N  N  19  
G0Y  C09  N08  SING  N  N  20  
G0Y  C06  N08  SING  N  N  21  
G0Y  C06  O05  SING  N  N  22  
G0Y  N22  C23  SING  N  N  23  
G0Y  N22  C20  SING  N  N  24  
G0Y  C13  C12  SING  N  N  25  
G0Y  C13  C14  SING  N  N  26  
G0Y  C24  C23  SING  N  N  27  
G0Y  C12  C20  SING  N  N  28  
G0Y  C03  C02  SING  N  N  29  
G0Y  C01  C02  SING  N  N  30  
G0Y  C20  O21  DOUB  N  N  31  
G0Y  C02  O05  SING  N  N  32  
G0Y  C02  C04  SING  N  N  33  
G0Y  C14  C15  DOUB  Y  N  34  
G0Y  C14  C19  SING  Y  N  35  
G0Y  C15  C16  SING  Y  N  36  
G0Y  C19  C18  DOUB  Y  N  37  
G0Y  C16  C17  DOUB  Y  N  38  
G0Y  C18  C17  SING  Y  N  39  
G0Y  C10  H1   SING  N  N  40  
G0Y  C10  H2   SING  N  N  41  
G0Y  C15  H3   SING  N  N  42  
G0Y  C17  H4   SING  N  N  43  
G0Y  C24  H5   SING  N  N  44  
G0Y  C24  H6   SING  N  N  45  
G0Y  C01  H7   SING  N  N  46  
G0Y  C01  H8   SING  N  N  47  
G0Y  C01  H9   SING  N  N  48  
G0Y  C04  H10  SING  N  N  49  
G0Y  C04  H11  SING  N  N  50  
G0Y  C04  H12  SING  N  N  51  
G0Y  C16  H13  SING  N  N  52  
G0Y  C18  H14  SING  N  N  53  
G0Y  C23  H15  SING  N  N  54  
G0Y  C23  H16  SING  N  N  55  
G0Y  C31  H17  SING  N  N  56  
G0Y  C31  H18  SING  N  N  57  
G0Y  C33  H19  SING  N  N  58  
G0Y  C09  H20  SING  N  N  59  
G0Y  C12  H21  SING  N  N  60  
G0Y  C03  H22  SING  N  N  61  
G0Y  C03  H23  SING  N  N  62  
G0Y  C03  H24  SING  N  N  63  
G0Y  C13  H25  SING  N  N  64  
G0Y  C13  H26  SING  N  N  65  
G0Y  C19  H27  SING  N  N  66  
G0Y  C26  H28  SING  N  N  67  
G0Y  C27  H29  SING  N  N  68  
G0Y  C28  H30  SING  N  N  69  
G0Y  C30  H31  SING  N  N  70  
G0Y  C34  H32  SING  N  N  71  
G0Y  C35  H33  SING  N  N  72  
G0Y  C36  H34  SING  N  N  73  
G0Y  C37  H35  SING  N  N  74  
G0Y  N08  H36  SING  N  N  75  
G0Y  N22  H37  SING  N  N  76  
#   #
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
G0Y  SMILES            ACDLabs               12.01  "C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(C(=O)NCCc2cccnc2)Cc3ccccc3"  
G0Y  InChI             InChI                 1.03   "InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(19-23-11-6-4-7-12-23)22-37-27(20-24-13-8-5-9-14-24)28(34)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27H,16,18-20,22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27+/m1/s1"  
G0Y  InChIKey          InChI                 1.03   WMAJRQYZQMKYGY-SXOMAYOGSA-N  
G0Y  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3"  
G0Y  SMILES            CACTVS                3.385  "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3"  
G0Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCc3cccnc3"  
G0Y  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3cccnc3"  
#   #
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
G0Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate"  
G0Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{tert}-butyl ~{N}-[(2~{R})-1-[(2~{S})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-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
G0Y  "Create component"  2018-05-02  RCSB  
G0Y  "Initial release"   2019-04-03  RCSB  
##
