data_UUW
#

_chem_comp.id                                   UUW
_chem_comp.name                                 "N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H46 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide; activity-based probe Gu3416; (2S)-N-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-21
_chem_comp.pdbx_modified_date                   2021-09-03
_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                       522.722
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UUW
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7NXM
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
UUW  C4   C1   C  0  1  N  N  N   -1.898  14.949  -22.865   -2.877   2.188   0.052  C4   UUW   1  
UUW  C14  C2   C  0  1  N  N  N   -4.406  18.773  -22.854    0.699  -0.284   0.417  C14  UUW   2  
UUW  C5   C3   C  0  1  N  N  S   -1.439  16.356  -23.226   -2.969   0.670  -0.121  C5   UUW   3  
UUW  C6   C4   C  0  1  N  N  N    0.790  17.367  -23.261   -5.350   0.175   0.032  C6   UUW   4  
UUW  C7   C5   C  0  1  N  N  N    0.384  18.088  -24.525   -6.547  -0.345   0.786  C7   UUW   5  
UUW  C8   C6   C  0  1  N  N  N    0.521  17.253  -25.766   -7.794  -0.221  -0.091  C8   UUW   6  
UUW  C13  C7   C  0  1  N  N  N   -2.391  17.384  -22.615   -1.718   0.026   0.418  C13  UUW   7  
UUW  N1   N1   N  0  1  N  N  N   -0.073  16.489  -22.749   -4.133   0.165   0.611  N1   UUW   8  
UUW  C3   C8   C  0  1  N  N  N   -1.368  12.513  -22.656   -4.062   4.354  -0.326  C3   UUW   9  
UUW  N3   N2   N  0  1  N  N  N   -3.395  17.856  -23.367   -0.517   0.342  -0.107  N3   UUW  10  
UUW  C1   C9   C  0  1  N  N  N   -0.966  13.749  -24.821   -4.042   2.612  -2.116  C1   UUW  11  
UUW  C2   C10  C  0  1  N  N  N   -0.955  13.836  -23.301   -4.089   2.851  -0.606  C2   UUW  12  
UUW  O1   O1   O  0  1  N  N  N    1.854  17.610  -22.683   -5.481   0.602  -1.095  O1   UUW  13  
UUW  O2   O2   O  0  1  N  N  N   -2.269  17.685  -21.435   -1.791  -0.776   1.325  O2   UUW  14  
UUW  C15  C11  C  0  1  N  N  N   -5.801  18.162  -22.858    1.915   0.244  -0.348  C15  UUW  15  
UUW  C16  C12  C  0  1  N  N  N   -6.371  18.130  -24.267    3.185  -0.410   0.199  C16  UUW  16  
UUW  C17  C13  C  0  1  N  N  N   -6.787  19.540  -24.603    4.382   0.110  -0.554  C17  UUW  17  
UUW  O3   O3   O  0  1  N  N  N   -7.256  20.245  -23.710    4.227   0.852  -1.501  O3   UUW  18  
UUW  N4   N3   N  0  1  N  N  N   -6.553  20.048  -25.847    5.625  -0.249  -0.175  N4   UUW  19  
UUW  C18  C14  C  0  1  N  N  N   -7.421  21.163  -26.287    6.791   0.346  -0.832  C18  UUW  20  
UUW  C19  C15  C  0  1  Y  N  N   -7.643  22.205  -25.209    7.200   1.595  -0.094  C19  UUW  21  
UUW  C20  C16  C  0  1  Y  N  N   -8.912  22.402  -24.663    6.659   2.816  -0.450  C20  UUW  22  
UUW  C21  C17  C  0  1  Y  N  N   -9.110  23.353  -23.669    7.034   3.962   0.227  C21  UUW  23  
UUW  C22  C18  C  0  1  Y  N  N   -8.044  24.111  -23.219    7.950   3.886   1.260  C22  UUW  24  
UUW  C23  C19  C  0  1  Y  N  N   -6.780  23.907  -23.733    8.490   2.664   1.616  C23  UUW  25  
UUW  C24  C20  C  0  1  Y  N  N   -6.574  22.953  -24.723    8.112   1.518   0.942  C24  UUW  26  
UUW  C25  C21  C  0  1  N  N  N   -5.520  19.630  -26.816    5.809  -1.235   0.892  C25  UUW  27  
UUW  C26  C22  C  0  1  Y  N  N   -6.185  19.339  -28.137    5.993  -2.603   0.287  C26  UUW  28  
UUW  C27  C23  C  0  1  Y  N  N   -5.769  19.965  -29.300    7.246  -3.011  -0.130  C27  UUW  29  
UUW  C28  C24  C  0  1  Y  N  N   -6.444  19.738  -30.489    7.415  -4.265  -0.686  C28  UUW  30  
UUW  C29  C25  C  0  1  Y  N  N   -7.558  18.922  -30.509    6.331  -5.111  -0.825  C29  UUW  31  
UUW  C30  C26  C  0  1  Y  N  N   -7.987  18.313  -29.359    5.078  -4.704  -0.407  C30  UUW  32  
UUW  C31  C27  C  0  1  Y  N  N   -7.317  18.539  -28.168    4.910  -3.451   0.154  C31  UUW  33  
UUW  H1   H1   H  0  1  N  N  N   -2.875  14.775  -23.341   -2.862   2.432   1.115  H1   UUW  34  
UUW  H2   H2   H  0  1  N  N  N   -2.008  14.895  -21.772   -1.964   2.552  -0.417  H2   UUW  35  
UUW  H3   H3   H  0  1  N  N  N   -4.143  19.046  -21.821    0.804  -0.045   1.475  H3   UUW  36  
UUW  H4   H4   H  0  1  N  N  N   -4.414  19.676  -23.482    0.634  -1.365   0.293  H4   UUW  37  
UUW  H5   H5   H  0  1  N  N  N   -1.461  16.464  -24.320   -3.074   0.431  -1.179  H5   UUW  38  
UUW  H11  H11  H  0  1  N  N  N    0.233  15.896  -22.004   -4.027  -0.177   1.513  H11  UUW  39  
UUW  H12  H12  H  0  1  N  N  N   -1.348  12.616  -21.561   -4.925   4.827  -0.795  H12  UUW  40  
UUW  H13  H13  H  0  1  N  N  N   -2.385  12.249  -22.980   -4.095   4.524   0.750  H13  UUW  41  
UUW  H14  H14  H  0  1  N  N  N   -0.668  11.722  -22.963   -3.147   4.784  -0.734  H14  UUW  42  
UUW  H15  H15  H  0  1  N  N  N   -3.453  17.566  -24.322   -0.459   0.984  -0.832  H15  UUW  43  
UUW  H16  H16  H  0  1  N  N  N   -0.287  12.947  -25.148   -4.061   1.541  -2.316  H16  UUW  44  
UUW  H17  H17  H  0  1  N  N  N   -1.986  13.530  -25.168   -4.906   3.084  -2.586  H17  UUW  45  
UUW  H18  H18  H  0  1  N  N  N   -0.632  14.707  -25.245   -3.127   3.042  -2.524  H18  UUW  46  
UUW  H19  H19  H  0  1  N  N  N    0.063  14.086  -22.969   -5.004   2.421  -0.198  H19  UUW  47  
UUW  H20  H20  H  0  1  N  N  N   -6.460  18.764  -22.216    1.810   0.005  -1.406  H20  UUW  48  
UUW  H21  H21  H  0  1  N  N  N   -5.746  17.135  -22.467    1.980   1.325  -0.225  H21  UUW  49  
UUW  H22  H22  H  0  1  N  N  N   -7.242  17.459  -24.308    3.290  -0.171   1.258  H22  UUW  50  
UUW  H23  H23  H  0  1  N  N  N   -5.606  17.782  -24.977    3.119  -1.491   0.076  H23  UUW  51  
UUW  H24  H24  H  0  1  N  N  N   -6.952  21.651  -27.154    7.616  -0.367  -0.824  H24  UUW  52  
UUW  H25  H25  H  0  1  N  N  N   -8.397  20.751  -26.582    6.539   0.599  -1.862  H25  UUW  53  
UUW  H26  H26  H  0  1  N  N  N   -9.745  21.812  -25.015    5.944   2.876  -1.257  H26  UUW  54  
UUW  H27  H27  H  0  1  N  N  N  -10.094  23.500  -23.249    6.612   4.916  -0.051  H27  UUW  55  
UUW  H28  H28  H  0  1  N  N  N   -8.202  24.865  -22.462    8.243   4.781   1.789  H28  UUW  56  
UUW  H29  H29  H  0  1  N  N  N   -5.948  24.490  -23.365    9.206   2.605   2.423  H29  UUW  57  
UUW  H30  H30  H  0  1  N  N  N   -5.581  22.792  -25.116    8.531   0.563   1.223  H30  UUW  58  
UUW  H31  H31  H  0  1  N  N  N   -5.013  18.725  -26.449    6.690  -0.975   1.479  H31  UUW  59  
UUW  H32  H32  H  0  1  N  N  N   -4.783  20.437  -26.942    4.931  -1.239   1.538  H32  UUW  60  
UUW  H33  H33  H  0  1  N  N  N   -4.918  20.630  -29.281    8.093  -2.349  -0.023  H33  UUW  61  
UUW  H34  H34  H  0  1  N  N  N   -6.098  20.200  -31.402    8.394  -4.584  -1.013  H34  UUW  62  
UUW  H35  H35  H  0  1  N  N  N   -8.093  18.763  -31.434    6.463  -6.091  -1.259  H35  UUW  63  
UUW  H36  H36  H  0  1  N  N  N   -8.846  17.658  -29.381    4.231  -5.365  -0.515  H36  UUW  64  
UUW  H37  H37  H  0  1  N  N  N   -7.679  18.088  -27.256    3.931  -3.133   0.481  H37  UUW  65  
UUW  C9   C28  C  0  1  N  N  N        ?       ?        ?   -9.010  -0.749   0.674  C9   UUW  66  
UUW  C10  C29  C  0  1  N  N  N        ?       ?        ?  -10.257  -0.626  -0.203  C10  UUW  67  
UUW  N2   N4   N  0  1  N  N  N        ?       ?        ?  -11.425  -1.132   0.531  N2   UUW  68  
UUW  C11  C30  C  0  1  N  N  N        ?       ?        ?  -12.671  -0.815  -0.178  C11  UUW  69  
UUW  C12  C31  C  0  1  N  N  N        ?       ?        ?  -11.308  -2.577   0.771  C12  UUW  70  
UUW  H6   H6   H  0  1  N  N  N    1.018  18.980  -24.635   -6.387  -1.392   1.044  H6   UUW  71  
UUW  H7   H7   H  0  1  N  N  N   -0.668  18.395  -24.427   -6.684   0.237   1.697  H7   UUW  72  
UUW  H8   H8   H  0  1  N  N  N   -0.332  17.193  -26.458   -7.954   0.825  -0.350  H8   UUW  73  
UUW  H9   H9   H  0  1  N  N  N    1.457  17.313  -26.341   -7.657  -0.804  -1.002  H9   UUW  74  
UUW  H10  H10  H  0  1  N  N  N        ?       ?        ?   -8.850  -1.796   0.932  H10  UUW  75  
UUW  H38  H38  H  0  1  N  N  N        ?       ?        ?   -9.147  -0.167   1.585  H38  UUW  76  
UUW  H39  H39  H  0  1  N  N  N        ?       ?        ?  -10.417   0.421  -0.462  H39  UUW  77  
UUW  H40  H40  H  0  1  N  N  N        ?       ?        ?  -10.120  -1.208  -1.115  H40  UUW  78  
UUW  H41  H41  H  0  1  N  N  N        ?       ?        ?  -12.654  -1.275  -1.167  H41  UUW  79  
UUW  H42  H42  H  0  1  N  N  N        ?       ?        ?  -13.519  -1.202   0.387  H42  UUW  80  
UUW  H43  H43  H  0  1  N  N  N        ?       ?        ?  -12.766   0.266  -0.282  H43  UUW  81  
UUW  H44  H44  H  0  1  N  N  N        ?       ?        ?  -10.412  -2.777   1.359  H44  UUW  82  
UUW  H45  H45  H  0  1  N  N  N        ?       ?        ?  -12.185  -2.926   1.316  H45  UUW  83  
UUW  H46  H46  H  0  1  N  N  N        ?       ?        ?  -11.241  -3.100  -0.183  H46  UUW  84  
#   #
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
UUW  C29  C28  DOUB  Y  N   1  
UUW  C29  C30  SING  Y  N   2  
UUW  C28  C27  SING  Y  N   3  
UUW  C30  C31  DOUB  Y  N   4  
UUW  C27  C26  DOUB  Y  N   5  
UUW  C31  C26  SING  Y  N   6  
UUW  C26  C25  SING  N  N   7  
UUW  C25  N4   SING  N  N   8  
UUW  C18  N4   SING  N  N   9  
UUW  C18  C19  SING  N  N  10  
UUW  N4   C17  SING  N  N  11  
UUW  C8   C7   SING  N  N  12  
UUW  C19  C24  DOUB  Y  N  13  
UUW  C19  C20  SING  Y  N  14  
UUW  C1   C2   SING  N  N  15  
UUW  C24  C23  SING  Y  N  16  
UUW  C20  C21  DOUB  Y  N  17  
UUW  C17  C16  SING  N  N  18  
UUW  C17  O3   DOUB  N  N  19  
UUW  C7   C6   SING  N  N  20  
UUW  C16  C15  SING  N  N  21  
UUW  C23  C22  DOUB  Y  N  22  
UUW  C21  C22  SING  Y  N  23  
UUW  N3   C14  SING  N  N  24  
UUW  N3   C13  SING  N  N  25  
UUW  C2   C4   SING  N  N  26  
UUW  C2   C3   SING  N  N  27  
UUW  C6   N1   SING  N  N  28  
UUW  C6   O1   DOUB  N  N  29  
UUW  C5   C4   SING  N  N  30  
UUW  C5   N1   SING  N  N  31  
UUW  C5   C13  SING  N  N  32  
UUW  C15  C14  SING  N  N  33  
UUW  C13  O2   DOUB  N  N  34  
UUW  C4   H1   SING  N  N  35  
UUW  C4   H2   SING  N  N  36  
UUW  C14  H3   SING  N  N  37  
UUW  C14  H4   SING  N  N  38  
UUW  C5   H5   SING  N  N  39  
UUW  N1   H11  SING  N  N  40  
UUW  C3   H12  SING  N  N  41  
UUW  C3   H13  SING  N  N  42  
UUW  C3   H14  SING  N  N  43  
UUW  N3   H15  SING  N  N  44  
UUW  C1   H16  SING  N  N  45  
UUW  C1   H17  SING  N  N  46  
UUW  C1   H18  SING  N  N  47  
UUW  C2   H19  SING  N  N  48  
UUW  C15  H20  SING  N  N  49  
UUW  C15  H21  SING  N  N  50  
UUW  C16  H22  SING  N  N  51  
UUW  C16  H23  SING  N  N  52  
UUW  C18  H24  SING  N  N  53  
UUW  C18  H25  SING  N  N  54  
UUW  C20  H26  SING  N  N  55  
UUW  C21  H27  SING  N  N  56  
UUW  C22  H28  SING  N  N  57  
UUW  C23  H29  SING  N  N  58  
UUW  C24  H30  SING  N  N  59  
UUW  C25  H31  SING  N  N  60  
UUW  C25  H32  SING  N  N  61  
UUW  C27  H33  SING  N  N  62  
UUW  C28  H34  SING  N  N  63  
UUW  C29  H35  SING  N  N  64  
UUW  C30  H36  SING  N  N  65  
UUW  C31  H37  SING  N  N  66  
UUW  C8   C9   SING  N  N  67  
UUW  C9   C10  SING  N  N  68  
UUW  C10  N2   SING  N  N  69  
UUW  N2   C11  SING  N  N  70  
UUW  N2   C12  SING  N  N  71  
UUW  C7   H6   SING  N  N  72  
UUW  C7   H7   SING  N  N  73  
UUW  C8   H8   SING  N  N  74  
UUW  C8   H9   SING  N  N  75  
UUW  C9   H10  SING  N  N  76  
UUW  C9   H38  SING  N  N  77  
UUW  C10  H39  SING  N  N  78  
UUW  C10  H40  SING  N  N  79  
UUW  C11  H41  SING  N  N  80  
UUW  C11  H42  SING  N  N  81  
UUW  C11  H43  SING  N  N  82  
UUW  C12  H44  SING  N  N  83  
UUW  C12  H45  SING  N  N  84  
UUW  C12  H46  SING  N  N  85  
#   #
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
UUW  InChI             InChI                 1.03   "InChI=1S/C31H46N4O3/c1-25(2)22-28(33-29(36)18-11-12-21-34(3)4)31(38)32-20-13-19-30(37)35(23-26-14-7-5-8-15-26)24-27-16-9-6-10-17-27/h5-10,14-17,25,28H,11-13,18-24H2,1-4H3,(H,32,38)(H,33,36)/t28-/m0/s1"  
UUW  InChIKey          InChI                 1.03   MYOVPOSHNFZORZ-NDEPHWFRSA-N  
UUW  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2"  
UUW  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2"  
UUW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)C[C@@H](C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)CCCCN(C)C"  
UUW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)CCCCN(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          UUW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  UUW  "(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide"  PDB     ?  
2  UUW  "activity-based probe Gu3416"                                                                                               AUTHOR  ?  
3  UUW  "(2S)-N-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide"        PDB     ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UUW  "Create component"  2021-03-21  PDBE  
UUW  "Modify synonyms"   2021-03-22  PDBE  
UUW  "Initial release"   2021-09-08  RCSB  
##
