data_1SI
#

_chem_comp.id                                   1SI
_chem_comp.name                                 "3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H12 F N3 O2 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                       341.359
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1SI
_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       7F8H
_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
1SI  N1   N1   N  0  1  N  N  N   5.630  -14.958  -23.772   1.943   0.756  -0.005  N1   1SI   1  
1SI  N3   N2   N  0  1  Y  N  N  10.019  -14.872  -29.088  -3.092  -1.052   0.001  N3   1SI   2  
1SI  C4   C1   C  0  1  Y  N  N   5.078  -13.440  -19.275   6.162   0.397   0.000  C4   1SI   3  
1SI  C5   C2   C  0  1  Y  N  N   4.177  -14.439  -19.001   6.736  -0.864   0.002  C5   1SI   4  
1SI  C6   C3   C  0  1  Y  N  N   3.831  -15.298  -20.024   5.938  -1.993   0.002  C6   1SI   5  
1SI  C7   C4   C  0  1  Y  N  N   4.381  -15.150  -21.283   4.563  -1.872   0.000  C7   1SI   6  
1SI  C8   C5   C  0  1  N  N  N   5.994  -15.911  -25.776   0.003   2.070  -0.002  C8   1SI   7  
1SI  C10  C6   C  0  1  Y  N  N   6.577  -17.014  -27.986  -2.149   3.381   0.002  C10  1SI   8  
1SI  C13  C7   C  0  1  Y  N  N   9.540  -14.105  -30.061  -4.406  -0.884  -0.000  C13  1SI   9  
1SI  C15  C8   C  0  1  Y  N  N  12.226  -14.443  -29.917  -3.338  -3.388   0.001  C15  1SI  10  
1SI  C17  C9   C  0  1  Y  N  N  10.351  -13.479  -30.995  -5.261  -1.982  -0.001  C17  1SI  11  
1SI  C1   C10  C  0  1  N  N  N   5.883  -13.967  -22.891   2.506  -0.468  -0.003  C1   1SI  12  
1SI  C11  C11  C  0  1  Y  N  N   7.072  -16.501  -29.203  -3.512   3.047   0.000  C11  1SI  13  
1SI  C12  C12  C  0  1  Y  N  N   7.220  -15.142  -29.021  -3.590   1.690   0.000  C12  1SI  14  
1SI  C14  C13  C  0  1  Y  N  N  11.351  -15.027  -29.033  -2.549  -2.254   0.002  C14  1SI  15  
1SI  C16  C14  C  0  1  Y  N  N  11.709  -13.654  -30.917  -4.720  -3.255   0.000  C16  1SI  16  
1SI  C2   C15  C  0  1  Y  N  N   5.292  -14.130  -21.531   3.977  -0.605  -0.002  C2   1SI  17  
1SI  C3   C16  C  0  1  Y  N  N   5.644  -13.256  -20.509   4.787   0.533   0.004  C3   1SI  18  
1SI  C9   C17  C  0  1  Y  N  N   6.444  -15.968  -27.134  -1.453   2.205   0.003  C9   1SI  19  
1SI  F1   F1   F  0  1  N  N  N   5.423  -12.589  -18.274   6.948   1.496   0.000  F1   1SI  20  
1SI  N2   N3   N  0  1  N  N  N   6.099  -14.851  -25.070   0.548   0.886  -0.000  N2   1SI  21  
1SI  O1   O1   O  0  1  N  N  N   6.572  -12.991  -23.178   1.803  -1.461  -0.003  O1   1SI  22  
1SI  O2   O2   O  0  1  Y  N  N   6.840  -14.806  -27.750  -2.343   1.189   0.002  O2   1SI  23  
1SI  S1   S1   S  0  1  N  N  N   7.785  -13.904  -30.127  -5.078   0.745  -0.001  S1   1SI  24  
1SI  H1   H1   H  0  1  N  N  N   5.108  -15.763  -23.489   2.503   1.548  -0.005  H1   1SI  25  
1SI  H2   H2   H  0  1  N  N  N   3.752  -14.549  -18.014   7.811  -0.965   0.002  H2   1SI  26  
1SI  H3   H3   H  0  1  N  N  N   3.124  -16.093  -19.839   6.391  -2.974   0.002  H3   1SI  27  
1SI  H4   H4   H  0  1  N  N  N   4.102  -15.828  -22.076   3.942  -2.755  -0.000  H4   1SI  28  
1SI  H5   H5   H  0  1  N  N  N   5.552  -16.792  -25.334   0.627   2.951  -0.006  H5   1SI  29  
1SI  H6   H6   H  0  1  N  N  N   6.347  -18.047  -27.773  -1.730   4.377  -0.002  H6   1SI  30  
1SI  H7   H7   H  0  1  N  N  N  13.291  -14.600  -29.829  -2.884  -4.368   0.001  H7   1SI  31  
1SI  H8   H8   H  0  1  N  N  N   9.921  -12.864  -31.771  -6.332  -1.842  -0.001  H8   1SI  32  
1SI  H9   H9   H  0  1  N  N  N   7.292  -17.061  -30.100  -4.342   3.739  -0.000  H9   1SI  33  
1SI  H10  H10  H  0  1  N  N  N  11.759  -15.647  -28.248  -1.474  -2.353   0.003  H10  1SI  34  
1SI  H11  H11  H  0  1  N  N  N  12.364  -13.178  -31.632  -5.359  -4.126  -0.001  H11  1SI  35  
1SI  H12  H12  H  0  1  N  N  N   6.345  -12.453  -20.683   4.339   1.516   0.008  H12  1SI  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
1SI  C17  C16  DOUB  Y  N   1  
1SI  C17  C13  SING  Y  N   2  
1SI  C16  C15  SING  Y  N   3  
1SI  S1   C13  SING  N  N   4  
1SI  S1   C12  SING  N  N   5  
1SI  C13  N3   DOUB  Y  N   6  
1SI  C15  C14  DOUB  Y  N   7  
1SI  C11  C12  DOUB  Y  N   8  
1SI  C11  C10  SING  Y  N   9  
1SI  N3   C14  SING  Y  N  10  
1SI  C12  O2   SING  Y  N  11  
1SI  C10  C9   DOUB  Y  N  12  
1SI  O2   C9   SING  Y  N  13  
1SI  C9   C8   SING  N  N  14  
1SI  C8   N2   DOUB  N  E  15  
1SI  N2   N1   SING  N  N  16  
1SI  N1   C1   SING  N  N  17  
1SI  O1   C1   DOUB  N  N  18  
1SI  C1   C2   SING  N  N  19  
1SI  C2   C7   DOUB  Y  N  20  
1SI  C2   C3   SING  Y  N  21  
1SI  C7   C6   SING  Y  N  22  
1SI  C3   C4   DOUB  Y  N  23  
1SI  C6   C5   DOUB  Y  N  24  
1SI  C4   C5   SING  Y  N  25  
1SI  C4   F1   SING  N  N  26  
1SI  N1   H1   SING  N  N  27  
1SI  C5   H2   SING  N  N  28  
1SI  C6   H3   SING  N  N  29  
1SI  C7   H4   SING  N  N  30  
1SI  C8   H5   SING  N  N  31  
1SI  C10  H6   SING  N  N  32  
1SI  C15  H7   SING  N  N  33  
1SI  C17  H8   SING  N  N  34  
1SI  C11  H9   SING  N  N  35  
1SI  C14  H10  SING  N  N  36  
1SI  C16  H11  SING  N  N  37  
1SI  C3   H12  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
1SI  InChI             InChI                 1.03   "InChI=1S/C17H12FN3O2S/c18-13-5-3-4-12(10-13)17(22)21-20-11-14-7-8-16(23-14)24-15-6-1-2-9-19-15/h1-11H,(H,21,22)/b20-11+"  
1SI  InChIKey          InChI                 1.03   VDKNIVFIPSLUFD-RGVLZGJSSA-N  
1SI  SMILES_CANONICAL  CACTVS                3.385  "Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3ccccn3)cc2"  
1SI  SMILES            CACTVS                3.385  "Fc1cccc(c1)C(=O)NN=Cc2oc(Sc3ccccn3)cc2"  
1SI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)Sc2ccc(o2)/C=N/NC(=O)c3cccc(c3)F"  
1SI  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)Sc2ccc(o2)C=NNC(=O)c3cccc(c3)F"  
#
_pdbx_chem_comp_identifier.comp_id          1SI
_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-fluoranyl-~{N}-[(~{E})-(5-pyridin-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
1SI  "Create component"  2021-07-06  PDBJ  
1SI  "Initial release"   2021-12-29  RCSB  
##
