data_UYG
#

_chem_comp.id                                   UYG
_chem_comp.name                                 "(3S,6S)-3-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H19 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-05
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       285.341
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UYG
_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       6XAL
_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
UYG  C10  C1   C  0  1  Y  N  N  12.382  -13.269   9.288   4.470  -0.736   0.076  C10  UYG   1  
UYG  C11  C2   C  0  1  N  N  S  19.583  -15.419   9.018  -2.840  -0.520   0.467  C11  UYG   2  
UYG  C12  C3   C  0  1  N  N  N  20.751  -14.445   8.899  -2.810  -1.220  -0.893  C12  UYG   3  
UYG  C13  C4   C  0  1  N  N  N  22.052  -15.167   8.543  -2.704  -2.732  -0.687  C13  UYG   4  
UYG  N    N1   N  0  1  Y  N  N  14.087  -12.370   7.571   3.679   1.669  -0.168  N    UYG   5  
UYG  C    C5   C  0  1  N  N  N  18.154  -16.388   7.102  -2.142   1.826   0.305  C    UYG   6  
UYG  O    O1   O  0  1  N  N  N  18.127  -17.056   6.117  -2.446   2.987   0.126  O    UYG   7  
UYG  C1   C6   C  0  1  N  N  S  16.862  -15.753   7.630  -0.702   1.492   0.559  C1   UYG   8  
UYG  C14  C7   C  0  1  N  N  N  20.433  -13.382   7.848  -4.094  -0.899  -1.660  C14  UYG   9  
UYG  C15  C8   C  0  1  N  N  N  18.359  -14.565   9.349  -1.529  -0.738   1.161  C15  UYG  10  
UYG  C2   C9   C  0  1  N  N  N  16.016  -15.096   6.510   0.052   1.482  -0.772  C2   UYG  11  
UYG  C3   C10  C  0  1  Y  N  N  15.011  -14.090   7.128   1.523   1.276  -0.514  C3   UYG  12  
UYG  C4   C11  C  0  1  Y  N  N  15.045  -12.820   6.831   2.455   2.235  -0.401  C4   UYG  13  
UYG  C5   C12  C  0  1  Y  N  N  13.414  -13.265   8.373   3.561   0.298  -0.125  C5   UYG  14  
UYG  C6   C13  C  0  1  Y  N  N  14.077  -14.525   8.042   2.205  -0.008  -0.340  C6   UYG  15  
UYG  C7   C14  C  0  1  Y  N  N  13.683  -15.692   8.659   1.785  -1.340  -0.350  C7   UYG  16  
UYG  C8   C15  C  0  1  Y  N  N  12.634  -15.687   9.590   2.694  -2.340  -0.151  C8   UYG  17  
UYG  C9   C16  C  0  1  Y  N  N  12.001  -14.458   9.909   4.034  -2.042   0.062  C9   UYG  18  
UYG  N1   N2   N  0  1  N  N  N  17.097  -14.762   8.673  -0.566   0.188   1.194  N1   UYG  19  
UYG  N2   N3   N  0  1  N  N  N  19.422  -16.204   7.787  -3.103   0.898   0.267  N2   UYG  20  
UYG  O1   O2   O  0  1  N  N  N  18.435  -13.711  10.192  -1.334  -1.800   1.714  O1   UYG  21  
UYG  H1   H1   H  0  1  N  N  N  11.868  -12.349   9.524   5.515  -0.515   0.237  H1   UYG  22  
UYG  H2   H2   H  0  1  N  N  N  19.776  -16.098   9.862  -3.639  -0.949   1.072  H2   UYG  23  
UYG  H3   H3   H  0  1  N  N  N  20.887  -13.944   9.869  -1.949  -0.870  -1.463  H3   UYG  24  
UYG  H4   H4   H  0  1  N  N  N  22.270  -15.929   9.306  -3.565  -3.082  -0.117  H4   UYG  25  
UYG  H5   H5   H  0  1  N  N  N  21.945  -15.652   7.561  -2.682  -3.230  -1.656  H5   UYG  26  
UYG  H6   H6   H  0  1  N  N  N  22.876  -14.440   8.505  -1.789  -2.961  -0.140  H6   UYG  27  
UYG  H7   H7   H  0  1  N  N  N  13.841  -11.401   7.562   4.507   2.161  -0.051  H7   UYG  28  
UYG  H8   H8   H  0  1  N  N  N  16.254  -16.563   8.059  -0.269   2.253   1.208  H8   UYG  29  
UYG  H9   H9   H  0  1  N  N  N  19.496  -12.870   8.115  -4.958  -1.158  -1.047  H9   UYG  30  
UYG  H10  H10  H  0  1  N  N  N  21.252  -12.649   7.808  -4.122   0.166  -1.894  H10  UYG  31  
UYG  H11  H11  H  0  1  N  N  N  20.322  -13.861   6.864  -4.119  -1.475  -2.585  H11  UYG  32  
UYG  H12  H12  H  0  1  N  N  N  15.463  -15.876   5.966  -0.324   0.672  -1.397  H12  UYG  33  
UYG  H13  H13  H  0  1  N  N  N  16.682  -14.565   5.814  -0.098   2.434  -1.282  H13  UYG  34  
UYG  H14  H14  H  0  1  N  N  N  15.696  -12.290   6.152   2.267   3.295  -0.480  H14  UYG  35  
UYG  H15  H15  H  0  1  N  N  N  14.186  -16.618   8.424   0.744  -1.579  -0.515  H15  UYG  36  
UYG  H16  H16  H  0  1  N  N  N  12.313  -16.606  10.058   2.369  -3.369  -0.159  H16  UYG  37  
UYG  H17  H17  H  0  1  N  N  N  11.211  -14.443  10.645   4.741  -2.844   0.214  H17  UYG  38  
UYG  H18  H18  H  0  1  N  N  N  16.331  -14.177   8.940   0.259  -0.016   1.661  H18  UYG  39  
UYG  H19  H19  H  0  1  N  N  N  20.234  -16.638   7.397  -4.015   1.182   0.099  H19  UYG  40  
#   #
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
UYG  O    C    DOUB  N  N   1  
UYG  C2   C3   SING  N  N   2  
UYG  C2   C1   SING  N  N   3  
UYG  C4   C3   DOUB  Y  N   4  
UYG  C4   N    SING  Y  N   5  
UYG  C    C1   SING  N  N   6  
UYG  C    N2   SING  N  N   7  
UYG  C3   C6   SING  Y  N   8  
UYG  N    C5   SING  Y  N   9  
UYG  C1   N1   SING  N  N  10  
UYG  N2   C11  SING  N  N  11  
UYG  C14  C12  SING  N  N  12  
UYG  C6   C5   DOUB  Y  N  13  
UYG  C6   C7   SING  Y  N  14  
UYG  C5   C10  SING  Y  N  15  
UYG  C13  C12  SING  N  N  16  
UYG  C7   C8   DOUB  Y  N  17  
UYG  N1   C15  SING  N  N  18  
UYG  C12  C11  SING  N  N  19  
UYG  C11  C15  SING  N  N  20  
UYG  C10  C9   DOUB  Y  N  21  
UYG  C15  O1   DOUB  N  N  22  
UYG  C8   C9   SING  Y  N  23  
UYG  C10  H1   SING  N  N  24  
UYG  C11  H2   SING  N  N  25  
UYG  C12  H3   SING  N  N  26  
UYG  C13  H4   SING  N  N  27  
UYG  C13  H5   SING  N  N  28  
UYG  C13  H6   SING  N  N  29  
UYG  N    H7   SING  N  N  30  
UYG  C1   H8   SING  N  N  31  
UYG  C14  H9   SING  N  N  32  
UYG  C14  H10  SING  N  N  33  
UYG  C14  H11  SING  N  N  34  
UYG  C2   H12  SING  N  N  35  
UYG  C2   H13  SING  N  N  36  
UYG  C4   H14  SING  N  N  37  
UYG  C7   H15  SING  N  N  38  
UYG  C8   H16  SING  N  N  39  
UYG  C9   H17  SING  N  N  40  
UYG  N1   H18  SING  N  N  41  
UYG  N2   H19  SING  N  N  42  
#   #
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
UYG  SMILES            ACDLabs               12.01  "c2cccc3c(CC1C(NC(C(=O)N1)C(C)C)=O)cnc23"  
UYG  InChI             InChI                 1.03   "InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20)/t13-,14-/m0/s1"  
UYG  InChIKey          InChI                 1.03   WNWCQIPRIITCPM-KBPBESRZSA-N  
UYG  SMILES_CANONICAL  CACTVS                3.385  "CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O"  
UYG  SMILES            CACTVS                3.385  "CC(C)[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC1=O"  
UYG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[nH]c3c2cccc3"  
UYG  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)C1C(=O)NC(C(=O)N1)Cc2c[nH]c3c2cccc3"  
#   #
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
UYG  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S,6S)-3-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione"  
UYG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S},6~{S})-3-(1~{H}-indol-3-ylmethyl)-6-propan-2-yl-piperazine-2,5-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UYG  "Create component"  2020-06-05  RCSB  
UYG  "Initial release"   2021-06-09  RCSB  
##
