data_O0E
#

_chem_comp.id                                   O0E
_chem_comp.name                                 "(2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H29 N7 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-13
_chem_comp.pdbx_modified_date                   2021-01-22
_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                       491.542
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O0E
_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       6TW3
_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
O0E  O3   O1   O  0  1  N  N  N  27.888  -0.238  42.788   2.577   1.849   0.832  O3   O0E   1  
O0E  N    N1   N  0  1  N  N  N  28.817  -0.813  40.318   4.896   1.204   1.499  N    O0E   2  
O0E  C    C1   C  0  1  Y  N  N  27.478  -0.754  39.965   4.615  -0.055   0.980  C    O0E   3  
O0E  O    O2   O  0  1  N  N  N  21.142   5.671  48.152  -7.423  -2.021   0.663  O    O0E   4  
O0E  C1   C2   C  0  1  Y  N  N  26.520  -0.187  40.852   3.329  -0.330   0.464  C1   O0E   5  
O0E  C10  C3   C  0  1  N  N  N  23.288   3.688  46.446  -4.124  -0.030   0.033  C10  O0E   6  
O0E  C11  C4   C  0  1  N  N  S  21.151   4.757  45.940  -5.413  -2.007  -0.575  C11  O0E   7  
O0E  C12  C5   C  0  1  N  N  N  21.066   5.898  46.942  -6.802  -2.501  -0.262  C12  O0E   8  
O0E  C13  C6   C  0  1  N  N  N  19.739   4.316  45.554  -4.421  -3.166  -0.460  C13  O0E   9  
O0E  C14  C7   C  0  1  N  N  N  24.629   2.654  48.291  -4.684   2.275   0.851  C14  O0E  10  
O0E  C15  C8   C  0  1  N  N  N  25.713   1.606  48.354  -3.800   3.421   1.410  C15  O0E  11  
O0E  C16  C9   C  0  1  N  N  N  26.233   1.479  46.926  -2.382   3.019   0.952  C16  O0E  12  
O0E  C17  C10  C  0  1  Y  N  N  25.217  -0.029  40.431   3.035  -1.579  -0.057  C17  O0E  13  
O0E  C18  C11  C  0  1  Y  N  N  24.791  -0.451  39.157   4.020  -2.576  -0.071  C18  O0E  14  
O0E  C19  C12  C  0  1  Y  N  N  25.715  -1.098  38.313   5.311  -2.296   0.448  C19  O0E  15  
O0E  C2   C13  C  0  1  N  N  N  26.926   0.270  42.214   2.293   0.720   0.480  C2   O0E  16  
O0E  C20  C14  C  0  1  Y  N  N  25.271  -1.576  37.061   6.295  -3.301   0.424  C20  O0E  17  
O0E  C21  C15  C  0  1  Y  N  N  23.974  -1.411  36.672   5.994  -4.527  -0.085  C21  O0E  18  
O0E  C22  C16  C  0  1  Y  N  N  23.069  -0.769  37.499   4.722  -4.805  -0.584  C22  O0E  19  
O0E  C23  C17  C  0  1  Y  N  N  23.459  -0.293  38.713   3.750  -3.854  -0.593  C23  O0E  20  
O0E  C24  C18  C  0  1  Y  N  N  27.050  -1.236  38.754   5.594  -1.022   0.967  C24  O0E  21  
O0E  C3   C19  C  0  1  N  N  S  26.505   1.823  44.063   0.004   1.472   0.121  C3   O0E  22  
O0E  C4   C20  C  0  1  N  N  N  27.410   3.054  43.890   0.055   2.260  -1.190  C4   O0E  23  
O0E  C5   C21  C  0  1  Y  N  N  28.768   2.721  43.354   1.356   3.016  -1.270  C5   O0E  24  
O0E  C6   C22  C  0  1  Y  N  N  29.248   2.842  42.087   2.250   2.949  -2.276  C6   O0E  25  
O0E  C7   C23  C  0  1  Y  N  N  30.805   2.023  43.371   2.979   4.340  -0.752  C7   O0E  26  
O0E  C8   C24  C  0  1  N  N  N  25.184   2.146  44.771  -1.354   0.836   0.271  C8   O0E  27  
O0E  C9   C25  C  0  1  N  N  S  23.991   2.419  46.918  -3.745   1.053   1.010  C9   O0E  28  
O0E  N1   N2   N  0  1  N  N  N  26.199   1.254  42.759   1.032   0.429   0.105  N1   O0E  29  
O0E  N2   N3   N  0  1  Y  N  N  30.540   2.395  42.114   3.279   3.789  -1.947  N2   O0E  30  
O0E  N3   N4   N  0  1  Y  N  N  29.761   2.199  44.167   1.825   3.878  -0.356  N3   O0E  31  
O0E  N4   N5   N  0  1  N  N  N  25.137   2.009  46.104  -2.398   1.570   0.705  N4   O0E  32  
O0E  N5   N6   N  0  1  N  N  N  21.957   3.606  46.322  -5.044  -0.954   0.375  N5   O0E  33  
O0E  N6   N7   N  0  1  N  N  N  20.886   7.118  46.431  -7.354  -3.477  -1.010  N6   O0E  34  
O0E  O1   O3   O  0  1  N  N  N  23.924   4.718  46.234  -3.601  -0.071  -1.061  O1   O0E  35  
O0E  O2   O4   O  0  1  N  N  N  24.195   2.453  44.135  -1.508  -0.337   0.002  O2   O0E  36  
O0E  H4   H1   H  0  1  N  N  N  28.940  -0.418  41.228   4.253   1.924   1.402  H4   O0E  37  
O0E  H3   H2   H  0  1  N  N  N  29.118  -1.767  40.325   5.734   1.362   1.961  H3   O0E  38  
O0E  H2   H3   H  0  1  N  N  N  21.601   5.178  45.029  -5.389  -1.607  -1.588  H2   O0E  39  
O0E  H15  H4   H  0  1  N  N  N  19.144   5.196  45.269  -4.445  -3.566   0.553  H15  O0E  40  
O0E  H16  H5   H  0  1  N  N  N  19.792   3.619  44.705  -4.695  -3.950  -1.167  H16  O0E  41  
O0E  H14  H6   H  0  1  N  N  N  19.264   3.815  46.411  -3.417  -2.809  -0.686  H14  O0E  42  
O0E  H18  H7   H  0  1  N  N  N  25.055   3.666  48.360  -5.588   2.152   1.447  H18  O0E  43  
O0E  H17  H8   H  0  1  N  N  N  23.894   2.510  49.097  -4.930   2.446  -0.197  H17  O0E  44  
O0E  H20  H9   H  0  1  N  N  N  25.302   0.647  48.701  -4.089   4.378   0.974  H20  O0E  45  
O0E  H19  H10  H  0  1  N  N  N  26.519   1.926  49.031  -3.862   3.460   2.497  H19  O0E  46  
O0E  H22  H11  H  0  1  N  N  N  26.437   0.428  46.676  -2.124   3.549   0.036  H22  O0E  47  
O0E  H21  H12  H  0  1  N  N  N  27.148   2.073  46.788  -1.660   3.256   1.734  H21  O0E  48  
O0E  H23  H13  H  0  1  N  N  N  24.503   0.432  41.097   2.050  -1.785  -0.449  H23  O0E  49  
O0E  H24  H14  H  0  1  N  N  N  25.966  -2.078  36.404   7.284  -3.101   0.807  H24  O0E  50  
O0E  H25  H15  H  0  1  N  N  N  23.651  -1.784  35.711   6.752  -5.296  -0.102  H25  O0E  51  
O0E  H26  H16  H  0  1  N  N  N  22.045  -0.645  37.179   4.510  -5.786  -0.983  H26  O0E  52  
O0E  H27  H17  H  0  1  N  N  N  22.742   0.211  39.344   2.770  -4.084  -0.984  H27  O0E  53  
O0E  H28  H18  H  0  1  N  N  N  27.760  -1.739  38.114   6.575  -0.805   1.363  H28  O0E  54  
O0E  H    H19  H  0  1  N  N  N  27.047   1.080  44.666   0.183   2.147   0.958  H    O0E  55  
O0E  H6   H20  H  0  1  N  N  N  27.531   3.539  44.870  -0.017   1.571  -2.031  H6   O0E  56  
O0E  H7   H21  H  0  1  N  N  N  26.921   3.751  43.194  -0.777   2.963  -1.224  H7   O0E  57  
O0E  H8   H22  H  0  1  N  N  N  28.713   3.218  41.227   2.169   2.348  -3.169  H8   O0E  58  
O0E  H10  H23  H  0  1  N  N  N  31.755   1.627  43.698   3.589   5.052  -0.215  H10  O0E  59  
O0E  H1   H24  H  0  1  N  N  N  23.260   1.600  46.990  -3.785   0.674   2.030  H1   O0E  60  
O0E  H5   H25  H  0  1  N  N  N  25.416   1.611  42.250   0.806  -0.471  -0.176  H5   O0E  61  
O0E  H9   H26  H  0  1  N  N  N  31.170   2.354  41.338   4.076   3.957  -2.475  H9   O0E  62  
O0E  H11  H28  H  0  1  N  N  N  21.505   2.731  46.496  -5.463  -0.921   1.249  H11  O0E  63  
O0E  H12  H29  H  0  1  N  N  N  20.805   7.908  47.039  -6.858  -3.861  -1.750  H12  O0E  64  
O0E  H13  H30  H  0  1  N  N  N  20.832   7.242  45.440  -8.248  -3.795  -0.809  H13  O0E  65  
#   #
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
O0E  C21  C20  DOUB  Y  N   1  
O0E  C21  C22  SING  Y  N   2  
O0E  C20  C19  SING  Y  N   3  
O0E  C22  C23  DOUB  Y  N   4  
O0E  C19  C24  DOUB  Y  N   5  
O0E  C19  C18  SING  Y  N   6  
O0E  C23  C18  SING  Y  N   7  
O0E  C24  C    SING  Y  N   8  
O0E  C18  C17  DOUB  Y  N   9  
O0E  C    N    SING  N  N  10  
O0E  C    C1   DOUB  Y  N  11  
O0E  C17  C1   SING  Y  N  12  
O0E  C1   C2   SING  N  N  13  
O0E  C6   N2   SING  Y  N  14  
O0E  C6   C5   DOUB  Y  N  15  
O0E  N2   C7   SING  Y  N  16  
O0E  C2   N1   SING  N  N  17  
O0E  C2   O3   DOUB  N  N  18  
O0E  N1   C3   SING  N  N  19  
O0E  C5   C4   SING  N  N  20  
O0E  C5   N3   SING  Y  N  21  
O0E  C7   N3   DOUB  Y  N  22  
O0E  C4   C3   SING  N  N  23  
O0E  C3   C8   SING  N  N  24  
O0E  O2   C8   DOUB  N  N  25  
O0E  C8   N4   SING  N  N  26  
O0E  C13  C11  SING  N  N  27  
O0E  C11  N5   SING  N  N  28  
O0E  C11  C12  SING  N  N  29  
O0E  N4   C9   SING  N  N  30  
O0E  N4   C16  SING  N  N  31  
O0E  O1   C10  DOUB  N  N  32  
O0E  N5   C10  SING  N  N  33  
O0E  N6   C12  SING  N  N  34  
O0E  C10  C9   SING  N  N  35  
O0E  C9   C14  SING  N  N  36  
O0E  C16  C15  SING  N  N  37  
O0E  C12  O    DOUB  N  N  38  
O0E  C14  C15  SING  N  N  39  
O0E  N    H4   SING  N  N  40  
O0E  N    H3   SING  N  N  41  
O0E  C11  H2   SING  N  N  42  
O0E  C13  H15  SING  N  N  43  
O0E  C13  H16  SING  N  N  44  
O0E  C13  H14  SING  N  N  45  
O0E  C14  H18  SING  N  N  46  
O0E  C14  H17  SING  N  N  47  
O0E  C15  H20  SING  N  N  48  
O0E  C15  H19  SING  N  N  49  
O0E  C16  H22  SING  N  N  50  
O0E  C16  H21  SING  N  N  51  
O0E  C17  H23  SING  N  N  52  
O0E  C20  H24  SING  N  N  53  
O0E  C21  H25  SING  N  N  54  
O0E  C22  H26  SING  N  N  55  
O0E  C23  H27  SING  N  N  56  
O0E  C24  H28  SING  N  N  57  
O0E  C3   H    SING  N  N  58  
O0E  C4   H6   SING  N  N  59  
O0E  C4   H7   SING  N  N  60  
O0E  C6   H8   SING  N  N  61  
O0E  C7   H10  SING  N  N  62  
O0E  C9   H1   SING  N  N  63  
O0E  N1   H5   SING  N  N  64  
O0E  N2   H9   SING  N  N  65  
O0E  N5   H11  SING  N  N  66  
O0E  N6   H12  SING  N  N  67  
O0E  N6   H13  SING  N  N  68  
#   #
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
O0E  InChI             InChI                 1.03   "InChI=1S/C25H29N7O4/c1-14(22(27)33)30-24(35)21-7-4-8-32(21)25(36)20(11-17-12-28-13-29-17)31-23(34)18-9-15-5-2-3-6-16(15)10-19(18)26/h2-3,5-6,9-10,12-14,20-21H,4,7-8,11,26H2,1H3,(H2,27,33)(H,28,29)(H,30,35)(H,31,34)/t14-,20-,21-/m0/s1"  
O0E  InChIKey          InChI                 1.03   ZPEDIFPSGYUDLA-WVFSVQOHSA-N  
O0E  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N)C(N)=O"  
O0E  SMILES            CACTVS                3.385  "C[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N)C(N)=O"  
O0E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N"  
O0E  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N"  
#
_pdbx_chem_comp_identifier.comp_id          O0E
_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})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O0E  "Create component"  2020-01-13  PDBE  
O0E  "Initial release"   2021-01-27  RCSB  
##
