data_5IW
#

_chem_comp.id                                   5IW
_chem_comp.name                                 "(2S)-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide"
_chem_comp.type                                 peptide-like
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H40 N4 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-02-02
_chem_comp.pdbx_modified_date                   2022-04-08
_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                       560.684
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5IW
_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       7WOH
_chem_comp.pdbx_subcomponent_list               "TCA PHE LEU ELF"
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
5IW  C30  C24  C  0  1  N  N  N  15.023   -8.466  -21.382   3.995   0.077   0.261  C1    TCA   1  
5IW  O39  O3   O  0  1  N  N  N  14.119   -8.323  -20.628   4.232   0.983   1.038  O     TCA   2  
5IW  C31  C25  C  0  1  N  N  N  15.019   -9.641  -22.342   5.095  -0.697  -0.318  C2    TCA   3  
5IW  C32  C26  C  0  1  N  N  N  15.412  -10.602  -21.534   6.370  -0.407   0.011  C3    TCA   4  
5IW  C33  C27  C  0  1  Y  N  N  15.553  -12.005  -22.097   7.476  -1.185  -0.570  C31   TCA   5  
5IW  C38  C32  C  0  1  Y  N  N  16.474  -12.855  -21.522   8.799  -0.887  -0.232  C32   TCA   6  
5IW  C37  C31  C  0  1  Y  N  N  16.661  -14.139  -21.979   9.829  -1.625  -0.776  C33   TCA   7  
5IW  C36  C30  C  0  1  Y  N  N  15.878  -14.578  -23.030   9.556  -2.650  -1.664  C34   TCA   8  
5IW  C35  C29  C  0  1  Y  N  N  14.946  -13.709  -23.599   8.249  -2.948  -2.009  C35   TCA   9  
5IW  C34  C28  C  0  1  Y  N  N  14.761  -12.415  -23.148   7.208  -2.223  -1.469  C36   TCA  10  
5IW  N29  N4   N  0  1  N  N  N  16.164   -7.580  -21.336   2.721  -0.213  -0.068  N     PHE  11  
5IW  C21  C6   C  0  1  N  N  S  16.123   -6.545  -20.330   1.620   0.562   0.511  CA    PHE  12  
5IW  C20  C5   C  0  1  N  N  N  16.075   -5.134  -20.904   0.365  -0.272   0.512  C     PHE  13  
5IW  O40  O4   O  0  1  N  N  N  15.477   -4.297  -20.325   0.387  -1.402   0.072  O     PHE  14  
5IW  C22  C7   C  0  1  N  N  N  17.407   -6.737  -19.530   1.393   1.825  -0.322  CB    PHE  15  
5IW  C23  C21  C  0  1  Y  N  N  17.539   -8.200  -19.091   2.603   2.717  -0.223  CG    PHE  16  
5IW  C24  C8   C  0  1  Y  N  N  18.456   -9.039  -19.697   3.637   2.583  -1.131  CD1   PHE  17  
5IW  C28  C10  C  0  1  Y  N  N  16.712   -8.684  -18.079   2.681   3.669   0.776  CD2   PHE  18  
5IW  C25  C22  C  0  1  Y  N  N  18.554  -10.362  -19.283   4.747   3.401  -1.041  CE1   PHE  19  
5IW  C27  C23  C  0  1  Y  N  N  16.812  -10.002  -17.667   3.791   4.487   0.867  CE2   PHE  20  
5IW  C26  C9   C  0  1  Y  N  N  17.733  -10.843  -18.272   4.825   4.353  -0.041  CZ    PHE  21  
5IW  N19  N3   N  0  1  N  N  N  16.768   -4.829  -22.151  -0.783   0.238   1.001  N     LEU  22  
5IW  C14  C18  C  0  1  N  N  S  16.727   -3.479  -22.684  -2.003  -0.573   1.002  CA    LEU  23  
5IW  C13  C2   C  0  1  N  N  N  15.316   -3.106  -23.139  -3.207   0.333   0.996  C     LEU  24  
5IW  O41  O5   O  0  1  N  N  N  14.738   -3.751  -23.950  -3.061   1.537   0.992  O     LEU  25  
5IW  C15  C3   C  0  1  N  N  N  17.702   -3.333  -23.853  -2.031  -1.451   2.255  CB    LEU  26  
5IW  C16  C19  C  0  1  N  N  N  19.145   -3.585  -23.390  -0.878  -2.455   2.199  CG    LEU  27  
5IW  C17  C4   C  0  1  N  N  N  19.523   -2.661  -22.230  -0.830  -3.249   3.506  CD1   LEU  28  
5IW  C18  C20  C  0  1  N  N  N  20.159   -3.473  -24.534  -1.093  -3.415   1.027  CD2   LEU  29  
5IW  C07  C16  C  0  1  N  N  N  11.537   -5.234  -21.223  -6.293   0.794  -3.384  C6    ELF  30  
5IW  C03  C12  C  0  1  N  N  S  13.387   -1.496  -22.919  -5.619   0.685   0.990  C11   ELF  31  
5IW  C06  C15  C  0  1  N  N  N  11.789   -3.994  -21.933  -6.341   1.061  -1.875  C13   ELF  32  
5IW  C10  C1   C  0  1  N  N  N  11.491   -2.736  -19.766  -7.569  -1.094  -1.773  C15   ELF  33  
5IW  C04  C13  C  0  1  N  N  N  12.342   -1.599  -21.793  -6.793  -0.034   0.324  C17   ELF  34  
5IW  C02  C11  C  0  1  N  N  N  13.542   -0.017  -23.315  -5.986   1.041   2.408  C24   ELF  35  
5IW  C05  C14  C  0  1  N  N  S  12.332   -2.995  -21.072  -6.470  -0.281  -1.151  C25   ELF  36  
5IW  C08  C17  C  0  1  N  N  N  10.461   -5.095  -20.204  -7.655   0.262  -3.831  C27   ELF  37  
5IW  N12  N1   N  0  1  N  N  N  14.712   -1.932  -22.531  -4.447  -0.195   0.996  N3    ELF  38  
5IW  N09  N2   N  0  1  N  N  N  10.505   -3.831  -19.346  -8.072  -0.848  -2.983  N4    ELF  39  
5IW  O01  O1   O  0  1  N  N  N  14.049    0.859  -22.660  -5.337   0.605   3.328  O3    ELF  40  
5IW  O11  O2   O  0  1  N  N  N  11.619   -1.713  -19.184  -8.020  -2.027  -1.143  O4    ELF  41  
5IW  H30  H30  H  0  1  N  N  N  14.765   -9.678  -23.391   4.885  -1.501  -1.008  H2    TCA  42  
5IW  H32  H32  H  0  1  N  N  N  15.629  -10.398  -20.496   6.580   0.397   0.701  H3    TCA  43  
5IW  H38  H38  H  0  1  N  N  N  17.065  -12.503  -20.690   9.014  -0.084   0.458  H32   TCA  44  
5IW  H37  H37  H  0  1  N  N  N  17.399  -14.786  -21.529  10.852  -1.399  -0.512  H33   TCA  45  
5IW  H36  H36  H  0  1  N  N  N  15.986  -15.584  -23.407  10.368  -3.221  -2.091  H34   TCA  46  
5IW  H35  H35  H  0  1  N  N  N  14.345  -14.061  -24.425   8.044  -3.750  -2.703  H35   TCA  47  
5IW  H34  H34  H  0  1  N  N  N  14.031  -11.758  -23.597   6.189  -2.457  -1.738  H36   TCA  48  
5IW  H40  H40  H  0  1  N  N  N  16.936   -7.678  -21.964   2.532  -0.935  -0.688  H     PHE  49  
5IW  H7   H7   H  0  1  N  N  N  15.259   -6.694  -19.666   1.872   0.841   1.534  HA    PHE  50  
5IW  H8   H8   H  0  1  N  N  N  18.270   -6.465  -20.156   1.229   1.549  -1.364  HB2   PHE  51  
5IW  H9   H9   H  0  1  N  N  N  17.382   -6.091  -18.640   0.518   2.356   0.055  HB3   PHE  52  
5IW  H10  H10  H  0  1  N  N  N  19.092   -8.668  -20.487   3.578   1.836  -1.910  HD1   PHE  53  
5IW  H12  H12  H  0  1  N  N  N  15.990   -8.028  -17.614   1.873   3.773   1.486  HD2   PHE  54  
5IW  H28  H28  H  0  1  N  N  N  19.272  -11.019  -19.750   5.555   3.296  -1.750  HE1   PHE  55  
5IW  H29  H29  H  0  1  N  N  N  16.175  -10.373  -16.878   3.852   5.230   1.648  HE2   PHE  56  
5IW  H11  H11  H  0  1  N  N  N  17.812  -11.873  -17.957   5.692   4.992   0.030  HZ    PHE  57  
5IW  H39  H39  H  0  1  N  N  N  17.269   -5.546  -22.636  -0.800   1.142   1.352  H2    LEU  58  
5IW  H23  H23  H  0  1  N  N  N  17.030   -2.773  -21.897  -2.020  -1.205   0.114  HA    LEU  59  
5IW  H2   H2   H  0  1  N  N  N  17.626   -2.314  -24.261  -1.925  -0.824   3.140  HB2   LEU  60  
5IW  H3   H3   H  0  1  N  N  N  17.441   -4.062  -24.634  -2.978  -1.988   2.301  HB3   LEU  61  
5IW  H24  H24  H  0  1  N  N  N  19.191   -4.618  -23.014   0.063  -1.921   2.064  HG    LEU  62  
5IW  H4   H4   H  0  1  N  N  N  18.781   -2.761  -21.424  -1.770  -3.783   3.642  HD11  LEU  63  
5IW  H5   H5   H  0  1  N  N  N  20.517   -2.939  -21.849  -0.008  -3.964   3.467  HD12  LEU  64  
5IW  H6   H6   H  0  1  N  N  N  19.543   -1.619  -22.583  -0.676  -2.565   4.341  HD13  LEU  65  
5IW  H25  H25  H  0  1  N  N  N  21.171   -3.662  -24.147  -2.034  -3.949   1.163  HD21  LEU  66  
5IW  H26  H26  H  0  1  N  N  N  19.919   -4.214  -25.310  -1.127  -2.849   0.096  HD22  LEU  67  
5IW  H27  H27  H  0  1  N  N  N  20.114   -2.462  -24.966  -0.272  -4.130   0.988  HD23  LEU  68  
5IW  H20  H20  H  0  1  N  N  N  11.238   -6.003  -21.950  -6.071   1.722  -3.913  H1    ELF  69  
5IW  H21  H21  H  0  1  N  N  N  12.463   -5.547  -20.719  -5.522   0.055  -3.601  H2    ELF  70  
5IW  H14  H14  H  0  1  N  N  N  13.035   -2.068  -23.790  -5.387   1.594   0.436  H3    ELF  71  
5IW  H18  H18  H  0  1  N  N  N  12.502   -4.188  -22.748  -7.200   1.689  -1.640  H4    ELF  72  
5IW  H19  H19  H  0  1  N  N  N  10.842   -3.625  -22.354  -5.424   1.561  -1.561  H5    ELF  73  
5IW  H15  H15  H  0  1  N  N  N  12.559   -0.822  -21.045  -6.966  -0.987   0.823  H6    ELF  74  
5IW  H16  H16  H  0  1  N  N  N  11.346   -1.424  -22.225  -7.688   0.584   0.401  H7    ELF  75  
5IW  H13  H13  H  0  1  N  N  N  13.155    0.266  -24.283  -6.830   1.687   2.601  H8    ELF  76  
5IW  H17  H17  H  0  1  N  N  N  13.362   -3.250  -20.782  -5.529  -0.825  -1.228  H9    ELF  77  
5IW  H22  H22  H  0  1  N  N  N   9.496   -5.110  -20.731  -8.393   1.061  -3.767  H10   ELF  78  
5IW  H41  H41  H  0  1  N  N  N  10.524   -5.961  -19.529  -7.587  -0.080  -4.864  H11   ELF  79  
5IW  H1   H1   H  0  1  N  N  N  15.217   -1.420  -21.837  -4.564  -1.158   1.000  H12   ELF  80  
5IW  H31  H31  H  0  1  N  N  N   9.916   -3.723  -18.545  -8.755  -1.447  -3.322  H15   ELF  81  
#   #
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
5IW  C18  C16  SING  N  N   1  
5IW  O41  C13  DOUB  N  N   2  
5IW  C15  C16  SING  N  N   3  
5IW  C15  C14  SING  N  N   4  
5IW  C35  C34  DOUB  Y  N   5  
5IW  C35  C36  SING  Y  N   6  
5IW  C16  C17  SING  N  N   7  
5IW  C02  C03  SING  N  N   8  
5IW  C02  O01  DOUB  N  N   9  
5IW  C34  C33  SING  Y  N  10  
5IW  C13  C14  SING  N  N  11  
5IW  C13  N12  SING  N  N  12  
5IW  C36  C37  DOUB  Y  N  13  
5IW  C03  N12  SING  N  N  14  
5IW  C03  C04  SING  N  N  15  
5IW  C14  N19  SING  N  N  16  
5IW  C31  C32  DOUB  N  E  17  
5IW  C31  C30  SING  N  N  18  
5IW  N19  C20  SING  N  N  19  
5IW  C33  C32  SING  N  N  20  
5IW  C33  C38  DOUB  Y  N  21  
5IW  C37  C38  SING  Y  N  22  
5IW  C06  C07  SING  N  N  23  
5IW  C06  C05  SING  N  N  24  
5IW  C04  C05  SING  N  N  25  
5IW  C30  N29  SING  N  N  26  
5IW  C30  O39  DOUB  N  N  27  
5IW  N29  C21  SING  N  N  28  
5IW  C07  C08  SING  N  N  29  
5IW  C05  C10  SING  N  N  30  
5IW  C20  C21  SING  N  N  31  
5IW  C20  O40  DOUB  N  N  32  
5IW  C21  C22  SING  N  N  33  
5IW  C08  N09  SING  N  N  34  
5IW  C10  N09  SING  N  N  35  
5IW  C10  O11  DOUB  N  N  36  
5IW  C24  C25  DOUB  Y  N  37  
5IW  C24  C23  SING  Y  N  38  
5IW  C22  C23  SING  N  N  39  
5IW  C25  C26  SING  Y  N  40  
5IW  C23  C28  DOUB  Y  N  41  
5IW  C26  C27  DOUB  Y  N  42  
5IW  C28  C27  SING  Y  N  43  
5IW  N12  H1   SING  N  N  44  
5IW  C15  H2   SING  N  N  45  
5IW  C15  H3   SING  N  N  46  
5IW  C17  H4   SING  N  N  47  
5IW  C17  H5   SING  N  N  48  
5IW  C17  H6   SING  N  N  49  
5IW  C21  H7   SING  N  N  50  
5IW  C22  H8   SING  N  N  51  
5IW  C22  H9   SING  N  N  52  
5IW  C24  H10  SING  N  N  53  
5IW  C26  H11  SING  N  N  54  
5IW  C28  H12  SING  N  N  55  
5IW  C02  H13  SING  N  N  56  
5IW  C03  H14  SING  N  N  57  
5IW  C04  H15  SING  N  N  58  
5IW  C04  H16  SING  N  N  59  
5IW  C05  H17  SING  N  N  60  
5IW  C06  H18  SING  N  N  61  
5IW  C06  H19  SING  N  N  62  
5IW  C07  H20  SING  N  N  63  
5IW  C07  H21  SING  N  N  64  
5IW  C08  H22  SING  N  N  65  
5IW  C14  H23  SING  N  N  66  
5IW  C16  H24  SING  N  N  67  
5IW  C18  H25  SING  N  N  68  
5IW  C18  H26  SING  N  N  69  
5IW  C18  H27  SING  N  N  70  
5IW  C25  H28  SING  N  N  71  
5IW  C27  H29  SING  N  N  72  
5IW  C31  H30  SING  N  N  73  
5IW  C32  H32  SING  N  N  74  
5IW  C34  H34  SING  N  N  75  
5IW  C35  H35  SING  N  N  76  
5IW  C36  H36  SING  N  N  77  
5IW  C37  H37  SING  N  N  78  
5IW  C38  H38  SING  N  N  79  
5IW  N19  H39  SING  N  N  80  
5IW  N29  H40  SING  N  N  81  
5IW  C08  H41  SING  N  N  82  
5IW  N09  H31  SING  N  N  83  
#   #
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
5IW  InChI             InChI                 1.03   "InChI=1S/C32H40N4O5/c1-22(2)18-27(31(40)34-26(21-37)20-25-14-9-17-33-30(25)39)36-32(41)28(19-24-12-7-4-8-13-24)35-29(38)16-15-23-10-5-3-6-11-23/h3-8,10-13,15-16,21-22,25-28H,9,14,17-20H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)(H,36,41)/t25-,26-,27-,28-/m0/s1"  
5IW  InChIKey          InChI                 1.03   ZRDHUXRBDHYVKZ-LJWNLINESA-N  
5IW  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O"  
5IW  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)C=Cc2ccccc2)C(=O)N[CH](C[CH]3CCCNC3=O)C=O"  
5IW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3"  
5IW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C(Cc2ccccc2)NC(=O)C=Cc3ccccc3"  
#
_pdbx_chem_comp_identifier.comp_id          5IW
_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})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2~{S})-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
5IW  "Create component"  2022-02-02  PDBJ  
5IW  "Initial release"   2022-04-13  RCSB  
##
