data_U5T
#

_chem_comp.id                                   U5T
_chem_comp.name                                 "(4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H15 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-22
_chem_comp.pdbx_modified_date                   2022-02-25
_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                       281.309
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U5T
_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       7BNL
_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
U5T  C13  C1   C  0  1  Y  N  N   -8.878  2.427  5.429   3.588   0.903  -0.016  C13  U5T   1  
U5T  C17  C2   C  0  1  Y  N  N   -9.740  1.711  4.607   3.907  -0.325   0.544  C17  U5T   2  
U5T  C01  C3   C  0  1  N  N  N    1.184  5.961  5.419  -6.694   0.446   0.254  C01  U5T   3  
U5T  C02  C4   C  0  1  Y  N  N   -0.287  5.565  5.510  -5.192   0.370   0.165  C02  U5T   4  
U5T  C03  C5   C  0  1  Y  N  N   -0.711  4.342  5.013  -4.434   1.520   0.309  C03  U5T   5  
U5T  C04  C6   C  0  1  Y  N  N   -2.049  3.986  5.097  -3.059   1.458   0.228  C04  U5T   6  
U5T  C05  C7   C  0  1  Y  N  N   -2.960  4.847  5.689  -2.430   0.232   0.002  C05  U5T   7  
U5T  C06  C8   C  0  1  Y  N  N   -2.536  6.074  6.175  -3.200  -0.924  -0.142  C06  U5T   8  
U5T  C07  C9   C  0  1  Y  N  N   -1.200  6.430  6.089  -4.575  -0.849  -0.054  C07  U5T   9  
U5T  C08  C10  C  0  1  N  N  N   -0.735  7.778  6.636  -5.408  -2.096  -0.204  C08  U5T  10  
U5T  C09  C11  C  0  1  N  N  N   -4.442  4.486  5.768  -0.958   0.158  -0.086  C09  U5T  11  
U5T  C11  C12  C  0  1  N  N  N   -6.470  3.334  5.605   1.130   0.765  -0.092  C11  U5T  12  
U5T  C12  C13  C  0  1  N  N  N   -7.341  2.366  5.370   2.270   1.540  -0.026  C12  U5T  13  
U5T  C14  C14  C  0  1  Y  N  N   -9.691  3.144  6.292   4.781   1.427  -0.571  C14  U5T  14  
U5T  C18  C15  C  0  1  N  N  N  -12.171  1.453  4.323   5.977  -1.708   0.767  C18  U5T  15  
U5T  C19  C16  C  0  1  N  N  N   -6.726  4.713  6.112   1.051  -0.687  -0.321  C19  U5T  16  
U5T  N10  N1   N  0  1  N  N  N   -5.074  3.219  5.397  -0.163   1.183   0.041  N10  U5T  17  
U5T  N15  N2   N  0  1  Y  N  N  -10.950  2.880  5.985   5.738   0.568  -0.354  N15  U5T  18  
U5T  N16  N3   N  0  1  Y  N  N  -10.980  1.995  4.950   5.218  -0.530   0.338  N16  U5T  19  
U5T  O20  O1   O  0  1  N  N  N   -7.772  5.184  6.398   1.976  -1.459  -0.493  O20  U5T  20  
U5T  O21  O2   O  0  1  N  N  N   -5.485  5.388  6.195  -0.267  -0.979  -0.301  O21  U5T  21  
U5T  H1   H1   H  0  1  N  N  N   -9.443  1.035  3.819   3.227  -0.992   1.052  H1   U5T  22  
U5T  H2   H2   H  0  1  N  N  N    1.363  6.492  4.472  -7.004   0.308   1.290  H2   U5T  23  
U5T  H3   H3   H  0  1  N  N  N    1.439  6.619  6.263  -7.030   1.421  -0.099  H3   U5T  24  
U5T  H4   H4   H  0  1  N  N  N    1.810  5.057  5.457  -7.134  -0.336  -0.364  H4   U5T  25  
U5T  H5   H5   H  0  1  N  N  N    0.000  3.667  4.561  -4.922   2.468   0.484  H5   U5T  26  
U5T  H6   H6   H  0  1  N  N  N   -2.381  3.038  4.701  -2.469   2.356   0.340  H6   U5T  27  
U5T  H7   H7   H  0  1  N  N  N   -3.248  6.753  6.621  -2.721  -1.876  -0.318  H7   U5T  28  
U5T  H8   H8   H  0  1  N  N  N   -0.798  8.538  5.843  -5.660  -2.240  -1.254  H8   U5T  29  
U5T  H9   H9   H  0  1  N  N  N   -1.378  8.073  7.478  -4.842  -2.955   0.155  H9   U5T  30  
U5T  H10  H10  H  0  1  N  N  N    0.306  7.694  6.981  -6.323  -1.994   0.379  H10  U5T  31  
U5T  H12  H12  H  0  1  N  N  N   -6.919  1.409  5.102   2.190   2.616   0.019  H12  U5T  32  
U5T  H14  H14  H  0  1  N  N  N   -9.355  3.804  7.078   4.881   2.372  -1.084  H14  U5T  33  
U5T  H15  H15  H  0  1  N  N  N  -13.065  1.867  4.813   5.953  -2.462  -0.019  H15  U5T  34  
U5T  H16  H16  H  0  1  N  N  N  -12.179  1.723  3.257   7.010  -1.422   0.965  H16  U5T  35  
U5T  H17  H17  H  0  1  N  N  N  -12.172  0.358  4.424   5.533  -2.115   1.675  H17  U5T  36  
#   #
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
U5T  C18  N16  SING  N  N   1  
U5T  C17  N16  SING  Y  N   2  
U5T  C17  C13  DOUB  Y  N   3  
U5T  N16  N15  SING  Y  N   4  
U5T  C03  C04  DOUB  Y  N   5  
U5T  C03  C02  SING  Y  N   6  
U5T  C04  C05  SING  Y  N   7  
U5T  C12  C13  SING  N  N   8  
U5T  C12  C11  DOUB  N  E   9  
U5T  N10  C11  SING  N  N  10  
U5T  N10  C09  DOUB  N  N  11  
U5T  C01  C02  SING  N  N  12  
U5T  C13  C14  SING  Y  N  13  
U5T  C02  C07  DOUB  Y  N  14  
U5T  C11  C19  SING  N  N  15  
U5T  C05  C09  SING  N  N  16  
U5T  C05  C06  DOUB  Y  N  17  
U5T  C09  O21  SING  N  N  18  
U5T  N15  C14  DOUB  Y  N  19  
U5T  C07  C06  SING  Y  N  20  
U5T  C07  C08  SING  N  N  21  
U5T  C19  O21  SING  N  N  22  
U5T  C19  O20  DOUB  N  N  23  
U5T  C17  H1   SING  N  N  24  
U5T  C01  H2   SING  N  N  25  
U5T  C01  H3   SING  N  N  26  
U5T  C01  H4   SING  N  N  27  
U5T  C03  H5   SING  N  N  28  
U5T  C04  H6   SING  N  N  29  
U5T  C06  H7   SING  N  N  30  
U5T  C08  H8   SING  N  N  31  
U5T  C08  H9   SING  N  N  32  
U5T  C08  H10  SING  N  N  33  
U5T  C12  H12  SING  N  N  34  
U5T  C14  H14  SING  N  N  35  
U5T  C18  H15  SING  N  N  36  
U5T  C18  H16  SING  N  N  37  
U5T  C18  H17  SING  N  N  38  
#   #
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
U5T  InChI             InChI                 1.03   "InChI=1S/C16H15N3O2/c1-10-4-5-13(6-11(10)2)15-18-14(16(20)21-15)7-12-8-17-19(3)9-12/h4-9H,1-3H3/b14-7+"  
U5T  InChIKey          InChI                 1.03   BNKZAUBGRRNYQS-VGOFMYFVSA-N  
U5T  SMILES_CANONICAL  CACTVS                3.385  "Cn1cc(cn1)\C=C/2N=C(OC/2=O)c3ccc(C)c(C)c3"  
U5T  SMILES            CACTVS                3.385  "Cn1cc(cn1)C=C2N=C(OC2=O)c3ccc(C)c(C)c3"  
U5T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1C)C2=N/C(=C/c3cnn(c3)C)/C(=O)O2"  
U5T  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1C)C2=NC(=Cc3cnn(c3)C)C(=O)O2"  
#
_pdbx_chem_comp_identifier.comp_id          U5T
_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       "(4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U5T  "Create component"  2021-01-22  PDBE  
U5T  "Initial release"   2022-03-02  RCSB  
##
