data_1RI
#

_chem_comp.id                                   1RI
_chem_comp.name                                 "3-phenoxy-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H16 N4 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-06
_chem_comp.pdbx_modified_date                   2021-12-24
_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                       416.452
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1RI
_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       7F8G
_chem_comp.pdbx_subcomponent_list               ?
_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
1RI  N1   N1   N  0  1  N  N  N   2.814   -7.453  -15.589   0.002   1.806  -0.190  N1   1RI   1  
1RI  N3   N2   N  0  1  Y  N  N  -3.481   -2.434  -18.820  -6.068  -2.858  -0.061  N3   1RI   2  
1RI  C4   C1   C  0  1  Y  N  N   3.621  -11.608  -13.322   4.584   0.395  -0.938  C4   1RI   3  
1RI  C5   C2   C  0  1  Y  N  N   3.556  -13.320  -11.586   6.374  -0.904  -0.204  C5   1RI   4  
1RI  C6   C3   C  0  1  Y  N  N   4.111  -12.545  -10.594   7.389  -1.817  -0.452  C6   1RI   5  
1RI  C7   C4   C  0  1  Y  N  N   4.562  -13.155   -9.436   8.301  -2.120   0.540  C7   1RI   6  
1RI  C8   C5   C  0  1  Y  N  N   4.457  -14.516   -9.280   8.204  -1.514   1.779  C8   1RI   7  
1RI  C10  C6   C  0  1  Y  N  N   3.451  -14.683  -11.446   6.279  -0.297   1.040  C10  1RI   8  
1RI  C13  C7   C  0  1  Y  N  N   4.585   -9.320  -14.518   2.772   2.439  -0.443  C13  1RI   9  
1RI  C15  C8   C  0  1  Y  N  N   1.922   -4.460  -17.377  -3.637   2.166   0.320  C15  1RI  10  
1RI  C17  C9   C  0  1  Y  N  N   1.262   -2.674  -18.531  -5.833   2.350   0.623  C17  1RI  11  
1RI  C20  C10  C  0  1  Y  N  N  -4.259   -1.779  -17.958  -5.271  -3.886  -0.304  C20  1RI  12  
1RI  C21  C11  C  0  1  Y  N  N  -3.867   -1.492  -16.681  -3.910  -3.667  -0.449  C21  1RI  13  
1RI  C22  C12  C  0  1  Y  N  N  -2.619   -1.913  -16.317  -3.431  -2.371  -0.333  C22  1RI  14  
1RI  C1   C13  C  0  1  N  N  N   2.272   -8.598  -15.122   0.882   0.816  -0.435  C1   1RI  15  
1RI  C11  C14  C  0  1  Y  N  N   4.983  -11.381  -13.356   5.021   1.707  -0.816  C11  1RI  16  
1RI  C12  C15  C  0  1  Y  N  N   5.457  -10.225  -13.944   4.116   2.723  -0.570  C12  1RI  17  
1RI  C14  C16  C  0  1  N  N  N   2.577   -5.449  -16.578  -2.213   2.471   0.181  C14  1RI  18  
1RI  C16  C17  C  0  1  Y  N  N   2.292   -3.203  -17.729  -4.630   3.071   0.568  C16  1RI  19  
1RI  C18  C18  C  0  1  Y  N  N   0.300   -3.657  -18.627  -5.525   1.044   0.405  C18  1RI  20  
1RI  C19  C19  C  0  1  Y  N  N  -2.284   -2.798  -18.368  -5.577  -1.631   0.045  C19  1RI  21  
1RI  C2   C20  C  0  1  Y  N  N   3.221   -9.563  -14.503   2.322   1.123  -0.569  C2   1RI  22  
1RI  C3   C21  C  0  1  Y  N  N   2.743  -10.726  -13.918   3.237   0.099  -0.818  C3   1RI  23  
1RI  C9   C22  C  0  1  Y  N  N   3.904  -15.276  -10.281   7.194  -0.603   2.028  C9   1RI  24  
1RI  N2   N3   N  0  1  N  N  N   2.025   -6.568  -16.303  -1.362   1.514  -0.056  N2   1RI  25  
1RI  N4   N4   N  0  1  Y  N  N  -1.809   -2.567  -17.148  -4.281  -1.388  -0.089  N4   1RI  26  
1RI  O1   O1   O  0  1  N  N  N   1.071   -8.837  -15.196   0.493  -0.331  -0.545  O1   1RI  27  
1RI  O2   O2   O  0  1  N  N  N   3.082  -12.762  -12.770   5.478  -0.600  -1.180  O2   1RI  28  
1RI  O3   O3   O  0  1  Y  N  N   0.696   -4.758  -17.919  -4.198   0.941   0.221  O3   1RI  29  
1RI  S1   S1   S  0  1  N  N  N  -1.230   -3.666  -19.480  -6.675  -0.292   0.370  S1   1RI  30  
1RI  H1   H1   H  0  1  N  N  N   3.778   -7.246  -15.420   0.312   2.721  -0.102  H1   1RI  31  
1RI  H2   H2   H  0  1  N  N  N   4.194  -11.475  -10.717   7.465  -2.291  -1.420  H2   1RI  32  
1RI  H3   H3   H  0  1  N  N  N   4.999  -12.557   -8.650   9.091  -2.831   0.347  H3   1RI  33  
1RI  H4   H4   H  0  1  N  N  N   4.808  -14.986   -8.373   8.918  -1.752   2.553  H4   1RI  34  
1RI  H5   H5   H  0  1  N  N  N   3.021  -15.283  -12.234   5.490   0.414   1.236  H5   1RI  35  
1RI  H6   H6   H  0  1  N  N  N   4.967   -8.421  -14.979   2.068   3.235  -0.251  H6   1RI  36  
1RI  H7   H7   H  0  1  N  N  N   1.232   -1.693  -18.981  -6.817   2.757   0.804  H7   1RI  37  
1RI  H8   H8   H  0  1  N  N  N  -5.239   -1.462  -18.282  -5.677  -4.883  -0.388  H8   1RI  38  
1RI  H9   H9   H  0  1  N  N  N  -4.510   -0.960  -15.995  -3.237  -4.488  -0.648  H9   1RI  39  
1RI  H10  H10  H  0  1  N  N  N  -2.275   -1.707  -15.314  -2.376  -2.167  -0.440  H10  1RI  40  
1RI  H11  H11  H  0  1  N  N  N   5.668  -12.098  -12.928   6.072   1.935  -0.915  H11  1RI  41  
1RI  H12  H12  H  0  1  N  N  N   6.519  -10.027  -13.955   4.463   3.741  -0.477  H12  1RI  42  
1RI  H13  H13  H  0  1  N  N  N   3.566   -5.244  -16.196  -1.868   3.490   0.274  H13  1RI  43  
1RI  H14  H14  H  0  1  N  N  N   3.206   -2.702  -17.447  -4.512   4.137   0.697  H14  1RI  44  
1RI  H15  H15  H  0  1  N  N  N   1.685  -10.941  -13.929   2.895  -0.920  -0.916  H15  1RI  45  
1RI  H16  H16  H  0  1  N  N  N   3.822  -16.346  -10.158   7.120  -0.131   2.997  H16  1RI  46  
#   #
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
1RI  S1   C18  SING  N  N   1  
1RI  S1   C19  SING  N  N   2  
1RI  N3   C19  DOUB  Y  N   3  
1RI  N3   C20  SING  Y  N   4  
1RI  C18  C17  DOUB  Y  N   5  
1RI  C18  O3   SING  Y  N   6  
1RI  C17  C16  SING  Y  N   7  
1RI  C19  N4   SING  Y  N   8  
1RI  C20  C21  DOUB  Y  N   9  
1RI  O3   C15  SING  Y  N  10  
1RI  C16  C15  DOUB  Y  N  11  
1RI  C15  C14  SING  N  N  12  
1RI  N4   C22  DOUB  Y  N  13  
1RI  C21  C22  SING  Y  N  14  
1RI  C14  N2   DOUB  N  E  15  
1RI  N2   N1   SING  N  N  16  
1RI  N1   C1   SING  N  N  17  
1RI  O1   C1   DOUB  N  N  18  
1RI  C1   C2   SING  N  N  19  
1RI  C13  C2   DOUB  Y  N  20  
1RI  C13  C12  SING  Y  N  21  
1RI  C2   C3   SING  Y  N  22  
1RI  C12  C11  DOUB  Y  N  23  
1RI  C3   C4   DOUB  Y  N  24  
1RI  C11  C4   SING  Y  N  25  
1RI  C4   O2   SING  N  N  26  
1RI  O2   C5   SING  N  N  27  
1RI  C5   C10  DOUB  Y  N  28  
1RI  C5   C6   SING  Y  N  29  
1RI  C10  C9   SING  Y  N  30  
1RI  C6   C7   DOUB  Y  N  31  
1RI  C9   C8   DOUB  Y  N  32  
1RI  C7   C8   SING  Y  N  33  
1RI  N1   H1   SING  N  N  34  
1RI  C6   H2   SING  N  N  35  
1RI  C7   H3   SING  N  N  36  
1RI  C8   H4   SING  N  N  37  
1RI  C10  H5   SING  N  N  38  
1RI  C13  H6   SING  N  N  39  
1RI  C17  H7   SING  N  N  40  
1RI  C20  H8   SING  N  N  41  
1RI  C21  H9   SING  N  N  42  
1RI  C22  H10  SING  N  N  43  
1RI  C11  H11  SING  N  N  44  
1RI  C12  H12  SING  N  N  45  
1RI  C14  H13  SING  N  N  46  
1RI  C16  H14  SING  N  N  47  
1RI  C3   H15  SING  N  N  48  
1RI  C9   H16  SING  N  N  49  
#   #
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
1RI  InChI             InChI                 1.03   "InChI=1S/C22H16N4O3S/c27-21(16-6-4-9-18(14-16)28-17-7-2-1-3-8-17)26-25-15-19-10-11-20(29-19)30-22-23-12-5-13-24-22/h1-15H,(H,26,27)/b25-15+"  
1RI  InChIKey          InChI                 1.03   ADVBODULINBOOF-MFKUBSTISA-N  
1RI  SMILES_CANONICAL  CACTVS                3.385  "O=C(N/N=C/c1oc(Sc2ncccn2)cc1)c3cccc(Oc4ccccc4)c3"  
1RI  SMILES            CACTVS                3.385  "O=C(NN=Cc1oc(Sc2ncccn2)cc1)c3cccc(Oc4ccccc4)c3"  
1RI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Oc2cccc(c2)C(=O)N/N=C/c3ccc(o3)Sc4ncccn4"  
1RI  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Oc2cccc(c2)C(=O)NN=Cc3ccc(o3)Sc4ncccn4"  
#
_pdbx_chem_comp_identifier.comp_id          1RI
_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       "3-phenoxy-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1RI  "Create component"  2021-07-06  PDBJ  
1RI  "Initial release"   2021-12-29  RCSB  
##
