data_XU4
#

_chem_comp.id                                   XU4
_chem_comp.name                                 "N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H33 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-13
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       419.515
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XU4
_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       7LCT
_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
XU4  C10   C1   C  0  1  N  N  N  -16.145  10.562  -27.462  -5.548  -1.828   0.988  C10   XU4   1  
XU4  C15   C2   C  0  1  N  N  N  -20.233  16.112  -24.774   0.063   2.440   0.412  C15   XU4   2  
XU4  C17   C3   C  0  1  N  N  N  -18.790  18.207  -24.658  -1.402   2.266   2.428  C17   XU4   3  
XU4  C20   C4   C  0  1  N  N  N  -19.268  14.996  -28.134   2.242   0.080   0.384  C20   XU4   4  
XU4  C22   C5   C  0  1  N  N  S  -19.728  14.336  -30.362   4.395  -0.854   0.818  C22   XU4   5  
XU4  C24   C6   C  0  1  Y  N  N  -20.289  15.018  -31.596   5.754  -0.708   0.183  C24   XU4   6  
XU4  C26   C7   C  0  1  Y  N  N  -20.320  15.533  -33.991   7.160  -0.814  -1.753  C26   XU4   7  
XU4  C28   C8   C  0  1  Y  N  N  -22.030  16.497  -32.494   8.084  -0.189   0.366  C28   XU4   8  
XU4  C02   C9   C  0  1  N  N  N  -19.118  13.964  -25.302  -1.126   0.685  -0.876  C02   XU4   9  
XU4  C04   C10  C  0  1  N  N  S  -17.770  12.108  -24.358  -3.478   0.345  -1.412  C04   XU4  10  
XU4  C05   C11  C  0  1  N  N  N  -16.679  11.381  -25.129  -4.711  -0.119  -0.634  C05   XU4  11  
XU4  C06   C12  C  0  1  N  N  S  -17.188  11.205  -26.605  -4.384  -1.413   0.114  C06   XU4  12  
XU4  C07   C13  C  0  1  N  N  N  -18.427  10.352  -26.662  -4.220  -2.586  -0.880  C07   XU4  13  
XU4  C08   C14  C  0  1  N  N  N  -18.319   9.630  -28.016  -4.836  -3.760  -0.087  C08   XU4  14  
XU4  C12   C15  C  0  1  N  N  N  -17.565  12.141  -22.840  -3.840   1.567  -2.259  C12   XU4  15  
XU4  C14   C16  C  0  1  N  N  S  -19.208  15.436  -25.672  -0.022   0.941   0.118  C14   XU4  16  
XU4  C16   C17  C  0  1  N  N  N  -19.747  17.281  -23.958  -1.247   2.909   1.048  C16   XU4  17  
XU4  C18   C18  C  0  1  N  N  N  -20.928  18.210  -23.667  -1.226   4.432   1.195  C18   XU4  18  
XU4  C23   C19  C  0  1  N  N  N  -20.357  12.950  -30.230   4.171  -2.315   1.212  C23   XU4  19  
XU4  C25   C20  C  0  1  Y  N  N  -19.725  14.841  -32.776   5.915  -0.953  -1.168  C25   XU4  20  
XU4  C27   C21  C  0  1  Y  N  N  -21.394  16.289  -33.862   8.244  -0.429  -0.986  C27   XU4  21  
XU4  C29   C22  C  0  1  Y  N  N  -21.519  15.897  -31.435   6.838  -0.323   0.949  C29   XU4  22  
XU4  N03   N1   N  0  1  N  N  N  -17.869  13.497  -24.747  -2.412   0.699  -0.473  N03   XU4  23  
XU4  N09   N2   N  0  1  N  N  N  -16.831   9.598  -28.342  -5.782  -3.145   0.851  N09   XU4  24  
XU4  N19   N3   N  0  1  N  N  N  -19.760  15.673  -26.971   1.253   0.479  -0.439  N19   XU4  25  
XU4  O01   O1   O  0  1  N  N  N  -20.025  13.208  -25.473  -0.857   0.466  -2.038  O01   XU4  26  
XU4  O11   O2   O  0  1  N  N  N  -14.984  10.768  -27.471  -6.174  -1.082   1.710  O11   XU4  27  
XU4  O13   O3   O  0  1  N  N  N  -17.511  11.114  -22.247  -4.397   2.579  -1.419  O13   XU4  28  
XU4  O21   O4   O  0  1  N  N  N  -20.137  15.022  -29.212   3.372  -0.445  -0.127  O21   XU4  29  
XU4  O30   O5   O  0  1  N  N  N  -18.180  14.505  -28.179   2.115   0.193   1.587  O30   XU4  30  
XU4  H151  H1   H  0  0  N  N  N  -21.053  16.469  -25.414   0.889   2.630   1.097  H151  XU4  31  
XU4  H152  H2   H  0  0  N  N  N  -20.617  15.354  -24.076   0.230   2.983  -0.518  H152  XU4  32  
XU4  H172  H3   H  0  0  N  N  N  -18.501  19.020  -23.976  -1.375   1.181   2.329  H172  XU4  33  
XU4  H173  H4   H  0  0  N  N  N  -17.893  17.647  -24.961  -0.587   2.592   3.075  H173  XU4  34  
XU4  H171  H5   H  0  0  N  N  N  -19.276  18.631  -25.549  -2.354   2.568   2.865  H171  XU4  35  
XU4  H221  H6   H  0  0  N  N  N  -18.633  14.254  -30.432   4.341  -0.225   1.707  H221  XU4  36  
XU4  H261  H7   H  0  0  N  N  N  -19.863  15.406  -34.961   7.284  -1.000  -2.809  H261  XU4  37  
XU4  H281  H8   H  0  0  N  N  N  -22.896  17.133  -32.391   8.931   0.111   0.965  H281  XU4  38  
XU4  H041  H9   H  0  0  N  N  N  -18.727  11.606  -24.562  -3.136  -0.460  -2.064  H041  XU4  39  
XU4  H052  H10  H  0  0  N  N  N  -16.490  10.397  -24.676  -5.000   0.651   0.082  H052  XU4  40  
XU4  H051  H11  H  0  0  N  N  N  -15.752  11.973  -25.119  -5.532  -0.298  -1.327  H051  XU4  41  
XU4  H061  H12  H  0  0  N  N  N  -17.421  12.202  -27.008  -3.482  -1.289   0.714  H061  XU4  42  
XU4  H071  H13  H  0  0  N  N  N  -19.333  10.975  -26.622  -4.777  -2.401  -1.798  H071  XU4  43  
XU4  H072  H14  H  0  0  N  N  N  -18.442   9.629  -25.833  -3.167  -2.771  -1.095  H072  XU4  44  
XU4  H082  H15  H  0  0  N  N  N  -18.871  10.182  -28.791  -5.361  -4.437  -0.762  H082  XU4  45  
XU4  H081  H16  H  0  0  N  N  N  -18.718   8.608  -27.940  -4.059  -4.298   0.456  H081  XU4  46  
XU4  H121  H17  H  0  0  N  N  N  -16.620  12.672  -22.653  -2.942   1.951  -2.744  H121  XU4  47  
XU4  H141  H18  H  0  0  N  N  N  -18.226  15.918  -25.557  -0.231   0.400   1.041  H141  XU4  48  
XU4  H161  H19  H  0  0  N  N  N  -19.309  16.927  -23.013  -2.084   2.616   0.415  H161  XU4  49  
XU4  H181  H20  H  0  0  N  N  N  -20.582  19.067  -23.071  -1.115   4.890   0.212  H181  XU4  50  
XU4  H183  H21  H  0  0  N  N  N  -21.353  18.570  -24.615  -2.159   4.766   1.649  H183  XU4  51  
XU4  H182  H22  H  0  0  N  N  N  -21.698  17.660  -23.106  -0.388   4.724   1.828  H182  XU4  52  
XU4  H233  H23  H  0  0  N  N  N  -19.956  12.448  -29.337   4.226  -2.943   0.324  H233  XU4  53  
XU4  H231  H24  H  0  0  N  N  N  -21.448  13.050  -30.135   4.939  -2.622   1.922  H231  XU4  54  
XU4  H232  H25  H  0  0  N  N  N  -20.120  12.353  -31.123   3.188  -2.421   1.672  H232  XU4  55  
XU4  H251  H26  H  0  0  N  N  N  -18.852  14.213  -32.877   5.068  -1.254  -1.767  H251  XU4  56  
XU4  H271  H27  H  0  0  N  N  N  -21.824  16.763  -34.732   9.216  -0.320  -1.443  H271  XU4  57  
XU4  H291  H28  H  0  0  N  N  N  -21.971  16.029  -30.463   6.711  -0.127   2.004  H291  XU4  58  
XU4  H031  H29  H  0  0  N  N  N  -17.093  14.118  -24.635  -2.631   0.945   0.440  H031  XU4  59  
XU4  H091  H30  H  0  0  N  N  N  -16.395   9.022  -29.034  -6.486  -3.626   1.314  H091  XU4  60  
XU4  H191  H31  H  0  0  N  N  N  -20.509  16.328  -27.070   1.384   0.462  -1.400  H191  XU4  61  
XU4  H1    H32  H  0  1  N  Y  N  -18.400  12.717  -22.414  -4.569   1.281  -3.017  H1    XU4  62  
XU4  H2    H33  H  0  1  N  N  N  -17.382  11.288  -21.322  -4.650   3.385  -1.889  H2    XU4  63  
#   #
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
XU4  C26  C27   DOUB  Y  N   1  
XU4  C26  C25   SING  Y  N   2  
XU4  C27  C28   SING  Y  N   3  
XU4  C25  C24   DOUB  Y  N   4  
XU4  C28  C29   DOUB  Y  N   5  
XU4  C24  C29   SING  Y  N   6  
XU4  C24  C22   SING  N  N   7  
XU4  C22  C23   SING  N  N   8  
XU4  C22  O21   SING  N  N   9  
XU4  O21  C20   SING  N  N  10  
XU4  N09  C08   SING  N  N  11  
XU4  N09  C10   SING  N  N  12  
XU4  O30  C20   DOUB  N  N  13  
XU4  C20  N19   SING  N  N  14  
XU4  C08  C07   SING  N  N  15  
XU4  O11  C10   DOUB  N  N  16  
XU4  C10  C06   SING  N  N  17  
XU4  N19  C14   SING  N  N  18  
XU4  C07  C06   SING  N  N  19  
XU4  C06  C05   SING  N  N  20  
XU4  C14  C02   SING  N  N  21  
XU4  C14  C15   SING  N  N  22  
XU4  O01  C02   DOUB  N  N  23  
XU4  C02  N03   SING  N  N  24  
XU4  C05  C04   SING  N  N  25  
XU4  C15  C16   SING  N  N  26  
XU4  N03  C04   SING  N  N  27  
XU4  C17  C16   SING  N  N  28  
XU4  C04  C12   SING  N  N  29  
XU4  C16  C18   SING  N  N  30  
XU4  C12  O13   SING  N  N  31  
XU4  C15  H151  SING  N  N  32  
XU4  C15  H152  SING  N  N  33  
XU4  C17  H172  SING  N  N  34  
XU4  C17  H173  SING  N  N  35  
XU4  C17  H171  SING  N  N  36  
XU4  C22  H221  SING  N  N  37  
XU4  C26  H261  SING  N  N  38  
XU4  C28  H281  SING  N  N  39  
XU4  C04  H041  SING  N  N  40  
XU4  C05  H052  SING  N  N  41  
XU4  C05  H051  SING  N  N  42  
XU4  C06  H061  SING  N  N  43  
XU4  C07  H071  SING  N  N  44  
XU4  C07  H072  SING  N  N  45  
XU4  C08  H082  SING  N  N  46  
XU4  C08  H081  SING  N  N  47  
XU4  C12  H121  SING  N  N  48  
XU4  C14  H141  SING  N  N  49  
XU4  C16  H161  SING  N  N  50  
XU4  C18  H181  SING  N  N  51  
XU4  C18  H183  SING  N  N  52  
XU4  C18  H182  SING  N  N  53  
XU4  C23  H233  SING  N  N  54  
XU4  C23  H231  SING  N  N  55  
XU4  C23  H232  SING  N  N  56  
XU4  C25  H251  SING  N  N  57  
XU4  C27  H271  SING  N  N  58  
XU4  C29  H291  SING  N  N  59  
XU4  N03  H031  SING  N  N  60  
XU4  N09  H091  SING  N  N  61  
XU4  N19  H191  SING  N  N  62  
XU4  C12  H1    SING  N  N  63  
XU4  O13  H2    SING  N  N  64  
#   #
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
XU4  SMILES            ACDLabs               12.01  "C2(C(CC(CO)NC(C(CC(C)C)NC(OC(C)c1ccccc1)=O)=O)CCN2)=O"  
XU4  InChI             InChI                 1.03   "InChI=1S/C22H33N3O5/c1-14(2)11-19(25-22(29)30-15(3)16-7-5-4-6-8-16)21(28)24-18(13-26)12-17-9-10-23-20(17)27/h4-8,14-15,17-19,26H,9-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-,19-/m0/s1"  
XU4  InChIKey          InChI                 1.03   TTWGQXYYGIKZJA-WNHJNPCNSA-N  
XU4  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)O[C@@H](C)c1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O"  
XU4  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)O[CH](C)c1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O"  
XU4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](c1ccccc1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO"  
XU4  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC(C)c2ccccc2"  
#   #
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
XU4  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide"  
XU4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(1~{S})-1-phenylethyl] ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-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
XU4  "Create component"  2021-01-13  RCSB  
XU4  "Initial release"   2021-07-07  RCSB  
##
