data_G1J
#

_chem_comp.id                                   G1J
_chem_comp.name                                 "tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H35 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                       505.672
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G1J
_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       6DA5
_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
G1J  C12  C1   C  0  1  N  N  S  -21.763  -18.705   -4.896   1.572   0.468   0.258  C12  G1J   1  
G1J  C13  C2   C  0  1  N  N  N  -23.372  -18.679   -5.122   1.966   1.824   0.846  C13  G1J   2  
G1J  C14  C3   C  0  1  Y  N  N  -24.333  -19.861   -4.994   3.354   2.187   0.385  C14  G1J   3  
G1J  C15  C4   C  0  1  Y  N  N  -24.378  -20.786   -3.931   3.539   2.789  -0.845  C15  G1J   4  
G1J  C16  C5   C  0  1  Y  N  N  -25.342  -21.821   -3.905   4.812   3.122  -1.268  C16  G1J   5  
G1J  C17  C6   C  0  1  Y  N  N  -26.300  -21.949   -4.917   5.901   2.852  -0.460  C17  G1J   6  
G1J  C18  C7   C  0  1  Y  N  N  -26.271  -21.026   -5.949   5.716   2.249   0.771  C18  G1J   7  
G1J  C19  C8   C  0  1  Y  N  N  -25.319  -20.011   -5.964   4.442   1.922   1.196  C19  G1J   8  
G1J  C20  C9   C  0  1  N  N  N  -20.874  -19.942   -5.380   2.478  -0.602   0.811  C20  G1J   9  
G1J  C23  C10  C  0  1  N  N  N  -20.322  -22.001   -6.602   4.591  -1.814   0.832  C23  G1J  10  
G1J  C24  C11  C  0  1  Y  N  N  -19.700  -22.280   -7.972   5.901  -1.798   0.086  C24  G1J  11  
G1J  C25  C12  C  0  1  Y  N  N  -18.312  -22.441   -8.083   6.948  -1.012   0.528  C25  G1J  12  
G1J  C29  C13  C  0  1  Y  N  N  -20.408  -22.433   -9.138   6.072  -2.577  -1.048  C29  G1J  13  
G1J  C30  C14  C  0  1  N  N  N  -22.032  -18.374   -8.632  -3.379   2.118  -0.843  C30  G1J  14  
G1J  C32  C15  C  0  1  Y  N  N  -19.593  -17.931   -8.694  -5.454   2.601   0.472  C32  G1J  15  
G1J  C33  C16  C  0  1  Y  N  N  -18.397  -17.900   -9.314  -6.805   2.437   0.711  C33  G1J  16  
G1J  C34  C17  C  0  1  Y  N  N  -18.333  -18.267  -10.652  -7.553   1.601  -0.097  C34  G1J  17  
G1J  C35  C18  C  0  1  Y  N  N  -19.485  -18.667  -11.321  -6.950   0.930  -1.145  C35  G1J  18  
G1J  C01  C19  C  0  1  N  N  N  -27.631  -14.516   -9.833  -6.694  -1.941  -0.306  C01  G1J  19  
G1J  C02  C20  C  0  1  N  N  N  -26.589  -15.484  -10.427  -5.460  -2.798  -0.018  C02  G1J  20  
G1J  C03  C21  C  0  1  N  N  N  -27.157  -16.896  -10.570  -5.294  -2.961   1.495  C03  G1J  21  
G1J  C04  C22  C  0  1  N  N  N  -26.196  -14.926  -11.804  -5.632  -4.174  -0.664  C04  G1J  22  
G1J  C06  C23  C  0  1  N  N  N  -25.192  -16.341   -8.592  -3.987  -0.922  -0.100  C06  G1J  23  
G1J  C09  C24  C  0  1  N  N  R  -22.802  -17.095   -8.415  -2.586   1.071  -0.060  C09  G1J  24  
G1J  C10  C25  C  0  1  N  N  N  -22.761  -16.675   -6.898  -1.088   1.335  -0.228  C10  G1J  25  
G1J  C27  C26  C  0  1  Y  N  N  -18.380  -22.824  -10.353   8.293  -1.715  -1.205  C27  G1J  26  
G1J  C28  C27  C  0  1  Y  N  N  -19.792  -22.699  -10.339   7.294  -2.530  -1.702  C28  G1J  27  
G1J  C31  C28  C  0  1  Y  N  N  -20.776  -18.306   -9.336  -4.852   1.934  -0.579  C31  G1J  28  
G1J  C36  C29  C  0  1  Y  N  N  -20.688  -18.689  -10.671  -5.599   1.095  -1.384  C36  G1J  29  
G1J  N08  N1   N  0  1  N  N  N  -24.167  -17.322   -8.772  -2.907  -0.265  -0.567  N08  G1J  30  
G1J  N22  N2   N  0  1  N  N  N  -21.358  -20.958   -6.286   3.710  -0.775   0.294  N22  G1J  31  
G1J  N26  N3   N  0  1  Y  N  N  -17.652  -22.684   -9.223   8.097  -0.992  -0.119  N26  G1J  32  
G1J  O05  O1   O  0  1  N  N  N  -25.366  -15.478   -9.678  -4.282  -2.150  -0.566  O05  G1J  33  
G1J  O07  O2   O  0  1  N  N  N  -25.851  -16.227   -7.612  -4.694  -0.406   0.743  O07  G1J  34  
G1J  O21  O3   O  0  1  N  N  N  -19.736  -20.036   -5.087   2.097  -1.308   1.721  O21  G1J  35  
G1J  S11  S1   S  0  1  N  N  N  -21.283  -17.339   -5.997  -0.147   0.093   0.701  S11  G1J  36  
G1J  H1   H1   H  0  1  N  N  N  -21.513  -18.421   -3.863   1.668   0.500  -0.827  H1   G1J  37  
G1J  H2   H2   H  0  1  N  N  N  -23.509  -18.311   -6.149   1.261   2.584   0.510  H2   G1J  38  
G1J  H3   H3   H  0  1  N  N  N  -23.747  -17.929   -4.410   1.947   1.767   1.934  H3   G1J  39  
G1J  H4   H4   H  0  1  N  N  N  -23.665  -20.703   -3.124   2.688   3.000  -1.476  H4   G1J  40  
G1J  H5   H5   H  0  1  N  N  N  -25.339  -22.527   -3.087   4.957   3.592  -2.229  H5   G1J  41  
G1J  H6   H6   H  0  1  N  N  N  -27.036  -22.739   -4.894   6.896   3.112  -0.790  H6   G1J  42  
G1J  H7   H7   H  0  1  N  N  N  -26.993  -21.094   -6.749   6.567   2.038   1.402  H7   G1J  43  
G1J  H8   H8   H  0  1  N  N  N  -25.347  -19.299   -6.775   4.298   1.451   2.157  H8   G1J  44  
G1J  H9   H9   H  0  1  N  N  N  -20.774  -22.955   -6.293   4.117  -2.789   0.713  H9   G1J  45  
G1J  H10  H10  H  0  1  N  N  N  -19.472  -21.768   -5.944   4.773  -1.625   1.890  H10  G1J  46  
G1J  H11  H11  H  0  1  N  N  N  -17.728  -22.363   -7.178   6.824  -0.406   1.413  H11  G1J  47  
G1J  H12  H12  H  0  1  N  N  N  -21.484  -22.342   -9.112   5.273  -3.205  -1.414  H12  G1J  48  
G1J  H13  H13  H  0  1  N  N  N  -22.685  -19.055   -9.197  -3.075   3.116  -0.527  H13  G1J  49  
G1J  H14  H14  H  0  1  N  N  N  -21.826  -18.802   -7.640  -3.184   2.000  -1.909  H14  G1J  50  
G1J  H15  H15  H  0  1  N  N  N  -19.639  -17.653   -7.651  -4.869   3.254   1.103  H15  G1J  51  
G1J  H16  H16  H  0  1  N  N  N  -17.507  -17.596   -8.782  -7.277   2.961   1.529  H16  G1J  52  
G1J  H17  H17  H  0  1  N  N  N  -17.388  -18.242  -11.174  -8.609   1.472   0.090  H17  G1J  53  
G1J  H18  H18  H  0  1  N  N  N  -19.429  -18.962  -12.359  -7.534   0.275  -1.773  H18  G1J  54  
G1J  H19  H19  H  0  1  N  N  N  -27.944  -14.876   -8.842  -6.812  -1.825  -1.384  H19  G1J  55  
G1J  H20  H20  H  0  1  N  N  N  -27.187  -13.514   -9.736  -7.578  -2.428   0.105  H20  G1J  56  
G1J  H21  H21  H  0  1  N  N  N  -28.506  -14.466  -10.498  -6.571  -0.961   0.154  H21  G1J  57  
G1J  H22  H22  H  0  1  N  N  N  -27.434  -17.283   -9.578  -6.179  -3.448   1.906  H22  G1J  58  
G1J  H23  H23  H  0  1  N  N  N  -28.048  -16.869  -11.215  -4.415  -3.572   1.700  H23  G1J  59  
G1J  H24  H24  H  0  1  N  N  N  -26.398  -17.552  -11.021  -5.172  -1.981   1.955  H24  G1J  60  
G1J  H25  H25  H  0  1  N  N  N  -25.789  -13.911  -11.686  -5.749  -4.058  -1.741  H25  G1J  61  
G1J  H26  H26  H  0  1  N  N  N  -25.434  -15.576  -12.259  -4.752  -4.785  -0.458  H26  G1J  62  
G1J  H27  H27  H  0  1  N  N  N  -27.084  -14.892  -12.453  -6.516  -4.661  -0.252  H27  G1J  63  
G1J  H28  H28  H  0  1  N  N  N  -22.365  -16.288   -9.022  -2.849   1.132   0.997  H28  G1J  64  
G1J  H29  H29  H  0  1  N  N  N  -22.742  -15.577   -6.840  -0.825   1.274  -1.284  H29  G1J  65  
G1J  H30  H30  H  0  1  N  N  N  -23.669  -17.053   -6.406  -0.849   2.329   0.149  H30  G1J  66  
G1J  H31  H31  H  0  1  N  N  N  -17.876  -23.035  -11.285   9.248  -1.674  -1.708  H31  G1J  67  
G1J  H32  H32  H  0  1  N  N  N  -20.368  -22.809  -11.246   7.462  -3.120  -2.591  H32  G1J  68  
G1J  H33  H33  H  0  1  N  N  N  -21.576  -19.006  -11.197  -5.127   0.571  -2.202  H33  G1J  69  
G1J  H34  H34  H  0  1  N  N  N  -24.417  -18.207   -9.165  -2.342  -0.677  -1.239  H34  G1J  70  
G1J  H35  H35  H  0  1  N  N  N  -22.284  -20.967   -6.663   4.015  -0.210  -0.434  H35  G1J  71  
#   #
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
G1J  C04  C02  SING  N  N   1  
G1J  C35  C36  DOUB  Y  N   2  
G1J  C35  C34  SING  Y  N   3  
G1J  C36  C31  SING  Y  N   4  
G1J  C34  C33  DOUB  Y  N   5  
G1J  C03  C02  SING  N  N   6  
G1J  C02  C01  SING  N  N   7  
G1J  C02  O05  SING  N  N   8  
G1J  C27  C28  DOUB  Y  N   9  
G1J  C27  N26  SING  Y  N  10  
G1J  C28  C29  SING  Y  N  11  
G1J  O05  C06  SING  N  N  12  
G1J  C31  C32  DOUB  Y  N  13  
G1J  C31  C30  SING  N  N  14  
G1J  C33  C32  SING  Y  N  15  
G1J  N26  C25  DOUB  Y  N  16  
G1J  C29  C24  DOUB  Y  N  17  
G1J  N08  C06  SING  N  N  18  
G1J  N08  C09  SING  N  N  19  
G1J  C30  C09  SING  N  N  20  
G1J  C06  O07  DOUB  N  N  21  
G1J  C09  C10  SING  N  N  22  
G1J  C25  C24  SING  Y  N  23  
G1J  C24  C23  SING  N  N  24  
G1J  C10  S11  SING  N  N  25  
G1J  C23  N22  SING  N  N  26  
G1J  N22  C20  SING  N  N  27  
G1J  S11  C12  SING  N  N  28  
G1J  C19  C18  DOUB  Y  N  29  
G1J  C19  C14  SING  Y  N  30  
G1J  C18  C17  SING  Y  N  31  
G1J  C20  O21  DOUB  N  N  32  
G1J  C20  C12  SING  N  N  33  
G1J  C13  C14  SING  N  N  34  
G1J  C13  C12  SING  N  N  35  
G1J  C14  C15  DOUB  Y  N  36  
G1J  C17  C16  DOUB  Y  N  37  
G1J  C15  C16  SING  Y  N  38  
G1J  C12  H1   SING  N  N  39  
G1J  C13  H2   SING  N  N  40  
G1J  C13  H3   SING  N  N  41  
G1J  C15  H4   SING  N  N  42  
G1J  C16  H5   SING  N  N  43  
G1J  C17  H6   SING  N  N  44  
G1J  C18  H7   SING  N  N  45  
G1J  C19  H8   SING  N  N  46  
G1J  C23  H9   SING  N  N  47  
G1J  C23  H10  SING  N  N  48  
G1J  C25  H11  SING  N  N  49  
G1J  C29  H12  SING  N  N  50  
G1J  C30  H13  SING  N  N  51  
G1J  C30  H14  SING  N  N  52  
G1J  C32  H15  SING  N  N  53  
G1J  C33  H16  SING  N  N  54  
G1J  C34  H17  SING  N  N  55  
G1J  C35  H18  SING  N  N  56  
G1J  C01  H19  SING  N  N  57  
G1J  C01  H20  SING  N  N  58  
G1J  C01  H21  SING  N  N  59  
G1J  C03  H22  SING  N  N  60  
G1J  C03  H23  SING  N  N  61  
G1J  C03  H24  SING  N  N  62  
G1J  C04  H25  SING  N  N  63  
G1J  C04  H26  SING  N  N  64  
G1J  C04  H27  SING  N  N  65  
G1J  C09  H28  SING  N  N  66  
G1J  C10  H29  SING  N  N  67  
G1J  C10  H30  SING  N  N  68  
G1J  C27  H31  SING  N  N  69  
G1J  C28  H32  SING  N  N  70  
G1J  C36  H33  SING  N  N  71  
G1J  N08  H34  SING  N  N  72  
G1J  N22  H35  SING  N  N  73  
#   #
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
G1J  SMILES            ACDLabs               12.01  "C(Cc1ccccc1)(C(=O)NCc2cnccc2)SCC(Cc3ccccc3)NC(=O)OC(C)(C)C"  
G1J  InChI             InChI                 1.03   "InChI=1S/C29H35N3O3S/c1-29(2,3)35-28(34)32-25(17-22-11-6-4-7-12-22)21-36-26(18-23-13-8-5-9-14-23)27(33)31-20-24-15-10-16-30-19-24/h4-16,19,25-26H,17-18,20-21H2,1-3H3,(H,31,33)(H,32,34)/t25-,26+/m1/s1"  
G1J  InChIKey          InChI                 1.03   DPUYQVBTNSUNNA-FTJBHMTQSA-N  
G1J  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3"  
G1J  SMILES            CACTVS                3.385  "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3"  
G1J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCc3cccnc3"  
G1J  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(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
G1J  "SYSTEMATIC NAME"  ACDLabs               12.01  "tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate"  
G1J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{tert}-butyl ~{N}-[(2~{R})-1-[(2~{S})-1-oxidanylidene-3-phenyl-1-(pyridin-3-ylmethylamino)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
G1J  "Create component"  2018-05-02  RCSB  
G1J  "Initial release"   2019-04-03  RCSB  
##
