data_FST
#

_chem_comp.id                                   FST
_chem_comp.name                                 "O,O-diethyl O-{4-[(R)-methylsulfinyl]phenyl} phosphorothioate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H17 O4 P S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Fensulfothion
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-11-15
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       308.354
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FST
_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       3UF9
_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
FST  C1    C1    C  0  1  N  N  N  -20.555  34.906  -65.690   5.634  -0.813  -0.732  C1    FST   1  
FST  S2    S2    S  0  1  N  N  R  -19.461  35.890  -64.901   4.663   0.026   0.550  S2    FST   2  
FST  O3    O3    O  0  1  N  N  N  -20.158  36.497  -63.535   4.815   1.432   0.415  O3    FST   3  
FST  C4    C4    C  0  1  Y  N  N  -18.112  35.059  -64.633   3.001  -0.245   0.030  C4    FST   4  
FST  C5    C5    C  0  1  Y  N  N  -16.954  35.411  -65.322   2.316  -1.365   0.464  C5    FST   5  
FST  C6    C6    C  0  1  Y  N  N  -15.767  34.712  -65.126   1.014  -1.580   0.058  C6    FST   6  
FST  C7    C7    C  0  1  Y  N  N  -15.724  33.644  -64.240   0.393  -0.671  -0.786  C7    FST   7  
FST  C8    C8    C  0  1  Y  N  N  -16.879  33.282  -63.551   1.082   0.452  -1.220  C8    FST   8  
FST  C9    C9    C  0  1  Y  N  N  -18.071  33.983  -63.749   2.383   0.665  -0.807  C9    FST   9  
FST  O10   O10   O  0  1  N  N  N  -14.548  32.961  -64.052  -0.889  -0.880  -1.188  O10   FST  10  
FST  P11   P11   P  0  1  N  N  N  -14.029  31.919  -65.165  -1.994  -0.231  -0.214  P11   FST  11  
FST  S12   S12   S  0  1  N  N  N  -15.511  31.079  -66.112  -1.554  -0.599   1.559  S12   FST  12  
FST  O13   O13   O  0  1  N  N  N  -13.057  32.746  -66.149  -2.036   1.363  -0.437  O13   FST  13  
FST  C14   C14   C  0  1  N  N  N  -11.696  32.998  -65.796  -2.673   2.260   0.475  C14   FST  14  
FST  C15   C15   C  0  1  N  N  N  -11.069  33.917  -66.823  -2.527   3.695  -0.035  C15   FST  15  
FST  O16   O16   O  0  1  N  N  N  -13.079  30.870  -64.395  -3.439  -0.858  -0.549  O16   FST  16  
FST  C17   C17   C  0  1  N  N  N  -13.399  30.418  -63.080  -4.564  -0.732   0.323  C17   FST  17  
FST  C18   C18   C  0  1  N  N  N  -14.207  29.140  -63.161  -5.771  -1.439  -0.296  C18   FST  18  
FST  H1    H1    H  0  1  N  N  N  -21.499  34.879  -65.125   6.696  -0.709  -0.510  H1    FST  19  
FST  H1A   H1A   H  0  1  N  N  N  -20.743  35.302  -66.699   5.369  -1.870  -0.754  H1A   FST  20  
FST  H5    H5    H  0  1  N  N  N  -16.978  36.237  -66.017   2.800  -2.073   1.121  H5    FST  21  
FST  H6    H6    H  0  1  N  N  N  -14.877  35.001  -65.665   0.479  -2.455   0.397  H6    FST  22  
FST  H8    H8    H  0  1  N  N  N  -16.853  32.453  -62.859   0.601   1.161  -1.877  H8    FST  23  
FST  H9    H9    H  0  1  N  N  N  -18.963  33.690  -63.215   2.918   1.542  -1.140  H9    FST  24  
FST  H14   H14   H  0  1  N  N  N  -11.657  33.474  -64.805  -3.731   2.008   0.553  H14   FST  25  
FST  H14A  H14A  H  0  0  N  N  N  -11.143  32.048  -65.768  -2.206   2.174   1.456  H14A  FST  26  
FST  H15   H15   H  0  1  N  N  N  -10.021  34.111  -66.551  -3.014   4.379   0.660  H15   FST  27  
FST  H15A  H15A  H  0  0  N  N  N  -11.108  33.441  -67.814  -1.470   3.947  -0.113  H15A  FST  28  
FST  H15B  H15B  H  0  0  N  N  N  -11.622  34.867  -66.851  -2.995   3.781  -1.016  H15B  FST  29  
FST  H17   H17   H  0  1  N  N  N  -12.470  30.228  -62.523  -4.330  -1.187   1.285  H17   FST  30  
FST  H17A  H17A  H  0  0  N  N  N  -13.987  31.190  -62.561  -4.795   0.324   0.468  H17A  FST  31  
FST  H18   H18   H  0  1  N  N  N  -14.451  28.795  -62.145  -6.005  -0.983  -1.258  H18   FST  32  
FST  H18A  H18A  H  0  0  N  N  N  -15.137  29.329  -63.718  -5.540  -2.494  -0.440  H18A  FST  33  
FST  H18B  H18B  H  0  0  N  N  N  -13.620  28.367  -63.679  -6.629  -1.342   0.370  H18B  FST  34  
FST  H1B   H1B   H  0  1  N  N  N  -20.144  33.888  -65.766   5.420  -0.364  -1.702  H1B   FST  35  
#   #
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
FST  C1   S2    SING  N  N   1  
FST  S2   O3    DOUB  N  N   2  
FST  S2   C4    SING  N  N   3  
FST  C4   C5    DOUB  Y  N   4  
FST  C4   C9    SING  Y  N   5  
FST  C5   C6    SING  Y  N   6  
FST  C6   C7    DOUB  Y  N   7  
FST  C7   C8    SING  Y  N   8  
FST  C7   O10   SING  N  N   9  
FST  C8   C9    DOUB  Y  N  10  
FST  O10  P11   SING  N  N  11  
FST  P11  S12   DOUB  N  N  12  
FST  P11  O13   SING  N  N  13  
FST  P11  O16   SING  N  N  14  
FST  O13  C14   SING  N  N  15  
FST  C14  C15   SING  N  N  16  
FST  O16  C17   SING  N  N  17  
FST  C17  C18   SING  N  N  18  
FST  C1   H1    SING  N  N  19  
FST  C1   H1A   SING  N  N  20  
FST  C5   H5    SING  N  N  21  
FST  C6   H6    SING  N  N  22  
FST  C8   H8    SING  N  N  23  
FST  C9   H9    SING  N  N  24  
FST  C14  H14   SING  N  N  25  
FST  C14  H14A  SING  N  N  26  
FST  C15  H15   SING  N  N  27  
FST  C15  H15A  SING  N  N  28  
FST  C15  H15B  SING  N  N  29  
FST  C17  H17   SING  N  N  30  
FST  C17  H17A  SING  N  N  31  
FST  C18  H18   SING  N  N  32  
FST  C18  H18A  SING  N  N  33  
FST  C18  H18B  SING  N  N  34  
FST  C1   H1B   SING  N  N  35  
#   #
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
FST  SMILES            ACDLabs               12.01  "O=S(c1ccc(OP(=S)(OCC)OCC)cc1)C"  
FST  InChI             InChI                 1.03   "InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3/t18-/m1/s1"  
FST  InChIKey          InChI                 1.03   XDNBJTQLKCIJBV-GOSISDBHSA-N  
FST  SMILES_CANONICAL  CACTVS                3.370  "CCO[P](=S)(OCC)Oc1ccc(cc1)[S@@](C)=O"  
FST  SMILES            CACTVS                3.370  "CCO[P](=S)(OCC)Oc1ccc(cc1)[S](C)=O"  
FST  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CCOP(=S)(OCC)Oc1ccc(cc1)[S@](=O)C"  
FST  SMILES            "OpenEye OEToolkits"  1.7.6  "CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
FST  "SYSTEMATIC NAME"  ACDLabs               12.01  "O,O-diethyl O-{4-[(R)-methylsulfinyl]phenyl} phosphorothioate"  
FST  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "diethoxy-[4-[(R)-methylsulfinyl]phenoxy]-sulfanylidene-$l^{5}-phosphane"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FST  "Create component"  2011-11-15  PDBJ  
FST  "Initial release"   2012-09-28  RCSB  
FST  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FST
_pdbx_chem_comp_synonyms.name        Fensulfothion
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
