data_IFS
#

_chem_comp.id                                   IFS
_chem_comp.name                                 "bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H21 O3 P S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Diisopropyl 2-(sulfanylmethyl)phenylphosphonate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-08-18
_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                       288.343
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    IFS
_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       3IOF
_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
IFS  C1    C1    C  0  1  Y  N  N  3.591  48.781  48.759   1.251  -0.955  -0.142  C1    IFS   1  
IFS  O1    O1    O  0  1  N  N  N  5.161  50.802  47.722  -0.735  -0.508  -1.911  O1    IFS   2  
IFS  P1    P1    P  0  1  N  N  N  5.151  49.288  48.201  -0.456  -0.428  -0.460  P1    IFS   3  
IFS  S1    S1    S  0  1  N  N  N  3.575  45.388  46.861   1.874   2.418   0.767  S1    IFS   4  
IFS  C2    C2    C  0  1  Y  N  N  3.208  47.331  48.872   2.290  -0.054  -0.282  C2    IFS   5  
IFS  C3    C3    C  0  1  Y  N  N  1.925  47.081  49.354   3.590  -0.455  -0.034  C3    IFS   6  
IFS  C4    C4    C  0  1  Y  N  N  1.052  48.117  49.712   3.850  -1.756   0.353  C4    IFS   7  
IFS  C5    C5    C  0  1  Y  N  N  1.429  49.449  49.598   2.811  -2.657   0.492  C5    IFS   8  
IFS  C6    C6    C  0  1  Y  N  N  2.695  49.778  49.120   1.512  -2.257   0.244  C6    IFS   9  
IFS  C7    C7    C  0  1  N  N  N  4.070  46.118  48.474   2.005   1.364  -0.703  C7    IFS  10  
IFS  C101  C101  C  0  0  N  N  N  6.887  51.301  50.366  -1.531   3.014  -1.127  C101  IFS  11  
IFS  C102  C102  C  0  0  N  N  N  7.476  46.631  46.774  -3.549  -1.153   1.549  C102  IFS  12  
IFS  O21   O21   O  0  1  N  N  N  5.742  48.274  47.110  -1.472  -1.390   0.337  O21   IFS  13  
IFS  O22   O22   O  0  1  N  N  N  6.136  49.191  49.450  -0.650   1.090   0.041  O22   IFS  14  
IFS  C81   C81   C  0  1  N  N  N  5.919  50.124  50.519  -1.843   1.841  -0.196  C81   IFS  15  
IFS  C82   C82   C  0  1  N  N  N  7.147  48.117  46.851  -2.890  -1.325   0.179  C82   IFS  16  
IFS  C91   C91   C  0  1  N  N  N  6.058  49.383  51.845  -2.382   2.374   1.133  C91   IFS  17  
IFS  C92   C92   C  0  1  N  N  N  7.431  48.837  45.549  -3.391  -2.617  -0.469  C92   IFS  18  
IFS  HS1   HS1   H  0  1  N  N  N  4.419  44.407  46.738   1.624   3.633   0.248  HS1   IFS  19  
IFS  H3    H3    H  0  1  N  N  N  1.593  46.058  49.455   4.402   0.249  -0.144  H3    IFS  20  
IFS  H4    H4    H  0  1  N  N  N  0.067  47.875  50.084   4.866  -2.069   0.545  H4    IFS  21  
IFS  H5    H5    H  0  1  N  N  N  0.739  50.231  49.880   3.015  -3.674   0.794  H5    IFS  22  
IFS  H6    H6    H  0  1  N  N  N  2.982  50.815  49.030   0.700  -2.961   0.353  H6    IFS  23  
IFS  H7    H7    H  0  1  N  N  N  3.962  45.347  49.251   1.068   1.397  -1.259  H7    IFS  24  
IFS  H7A   H7A   H  0  1  N  N  N  5.117  46.447  48.399   2.816   1.724  -1.337  H7A   IFS  25  
IFS  H101  H101  H  0  0  N  N  N  6.724  52.019  51.183  -0.783   3.657  -0.663  H101  IFS  26  
IFS  H10A  H10A  H  0  0  N  N  N  7.922  50.931  50.404  -1.146   2.635  -2.073  H10A  IFS  27  
IFS  H10B  H10B  H  0  0  N  N  N  6.710  51.798  49.401  -2.440   3.587  -1.307  H10B  IFS  28  
IFS  H102  H102  H  0  0  N  N  N  8.550  46.503  46.576  -3.256  -0.194   1.976  H102  IFS  29  
IFS  H10C  H10C  H  0  0  N  N  N  7.219  46.149  47.729  -4.633  -1.186   1.438  H10C  IFS  30  
IFS  H10D  H10D  H  0  0  N  N  N  6.896  46.169  45.962  -3.227  -1.958   2.211  H10D  IFS  31  
IFS  H81   H81   H  0  1  N  N  N  4.905  50.550  50.490  -2.591   1.198  -0.660  H81   IFS  32  
IFS  H82   H82   H  0  1  N  N  N  7.774  48.543  47.648  -3.147  -0.477  -0.456  H82   IFS  33  
IFS  H91   H91   H  0  1  N  N  N  5.334  48.556  51.881  -3.342   2.862   0.966  H91   IFS  34  
IFS  H91A  H91A  H  0  0  N  N  N  7.078  48.981  51.935  -2.512   1.546   1.831  H91A  IFS  35  
IFS  H91B  H91B  H  0  0  N  N  N  5.862  50.078  52.675  -1.676   3.093   1.549  H91B  IFS  36  
IFS  H92   H92   H  0  1  N  N  N  7.178  49.902  45.656  -4.473  -2.568  -0.590  H92   IFS  37  
IFS  H92A  H92A  H  0  0  N  N  N  8.498  48.737  45.300  -2.921  -2.740  -1.445  H92A  IFS  38  
IFS  H92B  H92B  H  0  0  N  N  N  6.824  48.395  44.746  -3.134  -3.465   0.166  H92B  IFS  39  
#   #
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
IFS  P1    C1    SING  N  N   1  
IFS  C1    C2    DOUB  Y  N   2  
IFS  C1    C6    SING  Y  N   3  
IFS  O1    P1    DOUB  N  N   4  
IFS  O21   P1    SING  N  N   5  
IFS  P1    O22   SING  N  N   6  
IFS  S1    C7    SING  N  N   7  
IFS  S1    HS1   SING  N  N   8  
IFS  C7    C2    SING  N  N   9  
IFS  C2    C3    SING  Y  N  10  
IFS  C3    C4    DOUB  Y  N  11  
IFS  C3    H3    SING  N  N  12  
IFS  C5    C4    SING  Y  N  13  
IFS  C4    H4    SING  N  N  14  
IFS  C6    C5    DOUB  Y  N  15  
IFS  C5    H5    SING  N  N  16  
IFS  C6    H6    SING  N  N  17  
IFS  C7    H7    SING  N  N  18  
IFS  C7    H7A   SING  N  N  19  
IFS  C101  C81   SING  N  N  20  
IFS  C101  H101  SING  N  N  21  
IFS  C101  H10A  SING  N  N  22  
IFS  C101  H10B  SING  N  N  23  
IFS  C102  C82   SING  N  N  24  
IFS  C102  H102  SING  N  N  25  
IFS  C102  H10C  SING  N  N  26  
IFS  C102  H10D  SING  N  N  27  
IFS  C82   O21   SING  N  N  28  
IFS  O22   C81   SING  N  N  29  
IFS  C81   C91   SING  N  N  30  
IFS  C81   H81   SING  N  N  31  
IFS  C92   C82   SING  N  N  32  
IFS  C82   H82   SING  N  N  33  
IFS  C91   H91   SING  N  N  34  
IFS  C91   H91A  SING  N  N  35  
IFS  C91   H91B  SING  N  N  36  
IFS  C92   H92   SING  N  N  37  
IFS  C92   H92A  SING  N  N  38  
IFS  C92   H92B  SING  N  N  39  
#   #
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
IFS  SMILES            ACDLabs               11.02  "O=P(OC(C)C)(OC(C)C)c1ccccc1CS"  
IFS  SMILES_CANONICAL  CACTVS                3.352  "CC(C)O[P](=O)(OC(C)C)c1ccccc1CS"  
IFS  SMILES            CACTVS                3.352  "CC(C)O[P](=O)(OC(C)C)c1ccccc1CS"  
IFS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CC(C)OP(=O)(c1ccccc1CS)OC(C)C"  
IFS  SMILES            "OpenEye OEToolkits"  1.7.0  "CC(C)OP(=O)(c1ccccc1CS)OC(C)C"  
IFS  InChI             InChI                 1.03   "InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3"  
IFS  InChIKey          InChI                 1.03   JFZVPWMZPZJUTE-UHFFFAOYSA-N  
#   #
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
IFS  "SYSTEMATIC NAME"  ACDLabs               11.02  "dipropan-2-yl [2-(sulfanylmethyl)phenyl]phosphonate"  
IFS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "[2-di(propan-2-yloxy)phosphorylphenyl]methanethiol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
IFS  "Create component"      2009-08-18  PDBJ  
IFS  "Modify aromatic_flag"  2011-06-04  RCSB  
IFS  "Modify descriptor"     2011-06-04  RCSB  
IFS  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     IFS
_pdbx_chem_comp_synonyms.name        "Diisopropyl 2-(sulfanylmethyl)phenylphosphonate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
