data_U0H
#

_chem_comp.id                                   U0H
_chem_comp.name                                 "~{N}-~{tert}-butyl-2-methoxy-~{N}'-(3-methoxy-2-methyl-phenyl)carbonyl-pyridine-3-carbohydrazide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H25 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-15
_chem_comp.pdbx_modified_date                   2021-04-02
_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                       371.430
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U0H
_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       7BJV
_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
U0H  C10  C1   C  0  1  N  N  N  73.393  54.718  32.687   2.369   2.962  -1.439  C10  U0H   1  
U0H  C20  C2   C  0  1  N  N  N  76.092  53.414  42.317  -6.489  -1.032  -0.720  C20  U0H   2  
U0H  C14  C3   C  0  1  Y  N  N  74.665  53.850  39.000  -2.982   0.019  -0.710  C14  U0H   3  
U0H  C19  C4   C  0  1  N  N  N  73.317  53.213  39.236  -2.598  -0.106  -2.161  C19  U0H   4  
U0H  C1   C5   C  0  1  Y  N  N  70.009  54.684  39.088   1.628  -3.485   1.249  C1   U0H   5  
U0H  C11  C6   C  0  1  N  N  N  72.868  57.126  33.113   3.028   3.304   0.947  C11  U0H   6  
U0H  C12  C7   C  0  1  N  N  N  74.104  54.284  36.581  -0.674   0.806  -0.203  C12  U0H   7  
U0H  C13  C8   C  0  1  Y  N  N  75.030  54.378  37.755  -2.046   0.460   0.227  C13  U0H   8  
U0H  C15  C9   C  0  1  Y  N  N  75.592  53.934  40.043  -4.266  -0.298  -0.301  C15  U0H   9  
U0H  C16  C10  C  0  1  Y  N  N  76.831  54.530  39.865  -4.619  -0.182   1.037  C16  U0H  10  
U0H  C17  C11  C  0  1  Y  N  N  77.165  55.053  38.628  -3.691   0.250   1.966  C17  U0H  11  
U0H  C18  C12  C  0  1  Y  N  N  76.273  54.981  37.571  -2.410   0.573   1.569  C18  U0H  12  
U0H  C2   C13  C  0  1  Y  N  N  70.952  56.069  37.558   2.679  -1.980  -0.149  C2   U0H  13  
U0H  C3   C14  C  0  1  Y  N  N  70.967  55.076  36.566   2.173  -0.896   0.583  C3   U0H  14  
U0H  C4   C15  C  0  1  Y  N  N  70.456  53.828  36.920   1.365  -1.153   1.697  C4   U0H  15  
U0H  C5   C16  C  0  1  Y  N  N  69.970  53.634  38.200   1.097  -2.470   2.024  C5   U0H  16  
U0H  C6   C17  C  0  1  N  N  N  71.468  58.283  38.203   3.950  -2.902  -1.930  C6   U0H  17  
U0H  C7   C18  C  0  1  N  N  N  71.481  55.284  35.170   2.491   0.490   0.190  C7   U0H  18  
U0H  C8   C19  C  0  1  N  N  N  73.531  55.873  33.674   1.904   2.849   0.014  C8   U0H  19  
U0H  C9   C20  C  0  1  N  N  N  75.007  56.149  33.945   0.675   3.735   0.227  C9   U0H  20  
U0H  N1   N1   N  0  1  Y  N  N  70.492  55.897  38.784   2.391  -3.220   0.206  N1   U0H  21  
U0H  N2   N2   N  0  1  N  N  N  72.850  55.492  34.978   1.558   1.456   0.310  N2   U0H  22  
U0H  N3   N3   N  0  1  N  N  N  73.643  55.468  36.114   0.258   1.128   0.716  N3   U0H  23  
U0H  O1   O1   O  0  1  N  N  N  71.453  57.265  37.206   3.467  -1.755  -1.228  O1   U0H  24  
U0H  O2   O2   O  0  1  N  N  N  70.708  55.259  34.230   3.595   0.762  -0.242  O2   U0H  25  
U0H  O3   O3   O  0  1  N  N  N  73.808  53.205  36.076  -0.387   0.802  -1.384  O3   U0H  26  
U0H  O4   O4   O  0  1  N  N  N  75.182  53.377  41.221  -5.183  -0.722  -1.211  O4   U0H  27  
U0H  H1   H1   H  0  1  N  N  N  73.875  53.821  33.102   3.244   2.330  -1.590  H1   U0H  28  
U0H  H2   H2   H  0  1  N  N  N  72.327  54.513  32.509   1.567   2.638  -2.103  H2   U0H  29  
U0H  H3   H3   H  0  1  N  N  N  73.878  54.988  31.737   2.626   3.998  -1.658  H3   U0H  30  
U0H  H4   H4   H  0  1  N  N  N  75.632  52.933  43.193  -7.120  -1.357  -1.547  H4   U0H  31  
U0H  H5   H5   H  0  1  N  N  N  77.014  52.878  42.046  -6.419  -1.829   0.020  H5   U0H  32  
U0H  H6   H6   H  0  1  N  N  N  76.333  54.460  42.558  -6.923  -0.145  -0.259  H6   U0H  33  
U0H  H7   H7   H  0  1  N  N  N  73.377  52.136  39.019  -2.687   0.866  -2.646  H7   U0H  34  
U0H  H8   H8   H  0  1  N  N  N  73.021  53.360  40.285  -1.568  -0.456  -2.236  H8   U0H  35  
U0H  H9   H9   H  0  1  N  N  N  72.571  53.679  38.576  -3.260  -0.819  -2.652  H9   U0H  36  
U0H  H10  H10  H  0  1  N  N  N  69.629  54.522  40.086   1.418  -4.513   1.505  H10  U0H  37  
U0H  H11  H11  H  0  1  N  N  N  72.974  57.951  33.833   3.285   4.340   0.727  H11  U0H  38  
U0H  H12  H12  H  0  1  N  N  N  73.351  57.403  32.164   2.697   3.223   1.982  H12  U0H  39  
U0H  H13  H13  H  0  1  N  N  N  71.800  56.928  32.937   3.904   2.672   0.795  H13  U0H  40  
U0H  H14  H14  H  0  1  N  N  N  77.531  54.586  40.686  -5.622  -0.430   1.352  H14  U0H  41  
U0H  H15  H15  H  0  1  N  N  N  78.128  55.521  38.486  -3.971   0.338   3.005  H15  U0H  42  
U0H  H16  H16  H  0  1  N  N  N  76.540  55.391  36.608  -1.688   0.914   2.297  H16  U0H  43  
U0H  H17  H17  H  0  1  N  N  N  70.440  53.021  36.202   0.958  -0.343   2.284  H17  U0H  44  
U0H  H18  H18  H  0  1  N  N  N  69.568  52.677  38.497   0.477  -2.704   2.877  H18  U0H  45  
U0H  H19  H19  H  0  1  N  N  N  71.901  59.203  37.782   4.545  -3.517  -1.255  H19  U0H  46  
U0H  H20  H20  H  0  1  N  N  N  70.440  58.482  38.539   3.105  -3.483  -2.300  H20  U0H  47  
U0H  H21  H21  H  0  1  N  N  N  72.075  57.950  39.058   4.566  -2.581  -2.769  H21  U0H  48  
U0H  H22  H22  H  0  1  N  N  N  75.100  56.982  34.657  -0.126   3.411  -0.437  H22  U0H  49  
U0H  H23  H23  H  0  1  N  N  N  75.476  55.249  34.370   0.343   3.654   1.263  H23  U0H  50  
U0H  H24  H24  H  0  1  N  N  N  75.509  56.414  33.003   0.932   4.771   0.008  H24  U0H  51  
U0H  H25  H25  H  0  1  N  N  N  73.873  56.319  36.586   0.029   1.131   1.659  H25  U0H  52  
#   #
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
U0H  C10  C8   SING  N  N   1  
U0H  C11  C8   SING  N  N   2  
U0H  C8   C9   SING  N  N   3  
U0H  C8   N2   SING  N  N   4  
U0H  O2   C7   DOUB  N  N   5  
U0H  N2   C7   SING  N  N   6  
U0H  N2   N3   SING  N  N   7  
U0H  C7   C3   SING  N  N   8  
U0H  O3   C12  DOUB  N  N   9  
U0H  N3   C12  SING  N  N  10  
U0H  C3   C4   DOUB  Y  N  11  
U0H  C3   C2   SING  Y  N  12  
U0H  C12  C13  SING  N  N  13  
U0H  C4   C5   SING  Y  N  14  
U0H  O1   C2   SING  N  N  15  
U0H  O1   C6   SING  N  N  16  
U0H  C2   N1   DOUB  Y  N  17  
U0H  C18  C13  DOUB  Y  N  18  
U0H  C18  C17  SING  Y  N  19  
U0H  C13  C14  SING  Y  N  20  
U0H  C5   C1   DOUB  Y  N  21  
U0H  C17  C16  DOUB  Y  N  22  
U0H  N1   C1   SING  Y  N  23  
U0H  C14  C19  SING  N  N  24  
U0H  C14  C15  DOUB  Y  N  25  
U0H  C16  C15  SING  Y  N  26  
U0H  C15  O4   SING  N  N  27  
U0H  O4   C20  SING  N  N  28  
U0H  C10  H1   SING  N  N  29  
U0H  C10  H2   SING  N  N  30  
U0H  C10  H3   SING  N  N  31  
U0H  C20  H4   SING  N  N  32  
U0H  C20  H5   SING  N  N  33  
U0H  C20  H6   SING  N  N  34  
U0H  C19  H7   SING  N  N  35  
U0H  C19  H8   SING  N  N  36  
U0H  C19  H9   SING  N  N  37  
U0H  C1   H10  SING  N  N  38  
U0H  C11  H11  SING  N  N  39  
U0H  C11  H12  SING  N  N  40  
U0H  C11  H13  SING  N  N  41  
U0H  C16  H14  SING  N  N  42  
U0H  C17  H15  SING  N  N  43  
U0H  C18  H16  SING  N  N  44  
U0H  C4   H17  SING  N  N  45  
U0H  C5   H18  SING  N  N  46  
U0H  C6   H19  SING  N  N  47  
U0H  C6   H20  SING  N  N  48  
U0H  C6   H21  SING  N  N  49  
U0H  C9   H22  SING  N  N  50  
U0H  C9   H23  SING  N  N  51  
U0H  C9   H24  SING  N  N  52  
U0H  N3   H25  SING  N  N  53  
#   #
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
U0H  InChI             InChI                 1.03   "InChI=1S/C20H25N3O4/c1-13-14(9-7-11-16(13)26-5)17(24)22-23(20(2,3)4)19(25)15-10-8-12-21-18(15)27-6/h7-12H,1-6H3,(H,22,24)"  
U0H  InChIKey          InChI                 1.03   IQDJDSKRJNIDTA-UHFFFAOYSA-N  
U0H  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc(C(=O)NN(C(=O)c2cccnc2OC)C(C)(C)C)c1C"  
U0H  SMILES            CACTVS                3.385  "COc1cccc(C(=O)NN(C(=O)c2cccnc2OC)C(C)(C)C)c1C"  
U0H  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(cccc1OC)C(=O)NN(C(=O)c2cccnc2OC)C(C)(C)C"  
U0H  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(cccc1OC)C(=O)NN(C(=O)c2cccnc2OC)C(C)(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          U0H
_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       "~{N}-~{tert}-butyl-2-methoxy-~{N}'-(3-methoxy-2-methyl-phenyl)carbonyl-pyridine-3-carbohydrazide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U0H  "Create component"  2021-01-15  PDBE  
U0H  "Initial release"   2021-04-07  RCSB  
##
