data_T5T
#

_chem_comp.id                                   T5T
_chem_comp.name                                 "2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H16 F N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-15
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       257.324
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T5T
_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       7BA5
_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
T5T  O1   O1   O  0  1  N  N  N  15.917  17.849  -1.259  -0.349   0.024   1.125  O1   T5T   1  
T5T  C7   C1   C  0  1  Y  N  N  17.929  20.042   1.294   3.412   0.628   0.770  C7   T5T   2  
T5T  C2   C2   C  0  1  Y  N  N  16.917  21.003   1.312   2.124   0.716   0.261  C2   T5T   3  
T5T  C3   C3   C  0  1  Y  N  N  17.045  22.108   2.155   1.585  -0.348  -0.445  C3   T5T   4  
T5T  C4   C4   C  0  1  Y  N  N  18.156  22.248   2.972   2.330  -1.495  -0.642  C4   T5T   5  
T5T  C5   C5   C  0  1  Y  N  N  19.151  21.282   2.949   3.615  -1.581  -0.133  C5   T5T   6  
T5T  C6   C6   C  0  1  Y  N  N  19.041  20.183   2.110   4.155  -0.519   0.572  C6   T5T   7  
T5T  C1   C7   C  0  1  N  N  N  15.186  19.732  -0.017   0.125   1.917  -0.202  C1   T5T   8  
T5T  C8   C8   C  0  1  N  N  N  13.905  20.176  -0.714  -0.532   3.265   0.104  C8   T5T   9  
T5T  C9   C9   C  0  1  N  N  N  16.057  19.041  -1.040  -0.761   0.803   0.292  C9   T5T  10  
T5T  C10  C10  C  0  1  N  N  N  17.875  19.211  -2.646  -2.874  -0.411   0.289  C10  T5T  11  
T5T  C11  C11  C  0  1  N  N  N  19.190  18.737  -2.033  -4.231  -0.334  -0.414  C11  T5T  12  
T5T  N    N1   N  0  1  N  N  N  16.961  19.788  -1.674  -2.013   0.672  -0.191  N    T5T  13  
T5T  C    C12  C  0  1  N  N  N  14.839  18.765   1.111   0.325   1.778  -1.712  C    T5T  14  
T5T  O    O2   O  0  1  N  N  N  15.799  20.923   0.504   1.392   1.845   0.455  O    T5T  15  
T5T  F    F1   F  0  1  N  N  N  20.229  21.418   3.733   4.343  -2.703  -0.326  F    T5T  16  
T5T  S    S1   S  0  1  N  N  N  20.258  20.141  -1.597  -5.297  -1.675   0.181  S    T5T  17  
T5T  H1   H1   H  0  1  N  N  N  17.846  19.185   0.642   3.835   1.459   1.316  H1   T5T  18  
T5T  H2   H2   H  0  1  N  N  N  16.271  22.861   2.171   0.582  -0.281  -0.842  H2   T5T  19  
T5T  H3   H3   H  0  1  N  N  N  18.246  23.105   3.623   1.911  -2.324  -1.191  H3   T5T  20  
T5T  H4   H4   H  0  1  N  N  N  19.822  19.437   2.092   5.157  -0.588   0.968  H4   T5T  21  
T5T  H5   H5   H  0  1  N  N  N  13.250  20.684   0.010   0.141   4.071  -0.187  H5   T5T  22  
T5T  H6   H6   H  0  1  N  N  N  14.154  20.868  -1.532  -1.464   3.350  -0.456  H6   T5T  23  
T5T  H7   H7   H  0  1  N  N  N  13.387  19.296  -1.123  -0.742   3.333   1.171  H7   T5T  24  
T5T  H8   H8   H  0  1  N  N  N  18.100  19.972  -3.408  -3.017  -0.312   1.365  H8   T5T  25  
T5T  H9   H9   H  0  1  N  N  N  17.381  18.350  -3.121  -2.406  -1.371   0.072  H9   T5T  26  
T5T  H10  H10  H  0  1  N  N  N  18.973  18.156  -1.125  -4.699   0.626  -0.196  H10  T5T  27  
T5T  H11  H11  H  0  1  N  N  N  19.715  18.099  -2.760  -4.088  -0.433  -1.490  H11  T5T  28  
T5T  H12  H12  H  0  1  N  N  N  17.011  20.767  -1.477  -2.343   1.295  -0.857  H12  T5T  29  
T5T  H13  H13  H  0  1  N  N  N  14.205  19.276   1.851   0.907   0.880  -1.920  H13  T5T  30  
T5T  H14  H14  H  0  1  N  N  N  14.298  17.901   0.699  -0.646   1.703  -2.202  H14  T5T  31  
T5T  H15  H15  H  0  1  N  N  N  15.764  18.421   1.596   0.856   2.651  -2.090  H15  T5T  32  
T5T  H16  H16  H  0  1  N  N  N  21.302  19.544  -1.103  -6.435  -1.486  -0.511  H16  T5T  33  
#   #
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
T5T  C10  C11  SING  N  N   1  
T5T  C10  N    SING  N  N   2  
T5T  C11  S    SING  N  N   3  
T5T  N    C9   SING  N  N   4  
T5T  O1   C9   DOUB  N  N   5  
T5T  C9   C1   SING  N  N   6  
T5T  C8   C1   SING  N  N   7  
T5T  C1   O    SING  N  N   8  
T5T  C1   C    SING  N  N   9  
T5T  O    C2   SING  N  N  10  
T5T  C7   C2   DOUB  Y  N  11  
T5T  C7   C6   SING  Y  N  12  
T5T  C2   C3   SING  Y  N  13  
T5T  C6   C5   DOUB  Y  N  14  
T5T  C3   C4   DOUB  Y  N  15  
T5T  C5   C4   SING  Y  N  16  
T5T  C5   F    SING  N  N  17  
T5T  C7   H1   SING  N  N  18  
T5T  C3   H2   SING  N  N  19  
T5T  C4   H3   SING  N  N  20  
T5T  C6   H4   SING  N  N  21  
T5T  C8   H5   SING  N  N  22  
T5T  C8   H6   SING  N  N  23  
T5T  C8   H7   SING  N  N  24  
T5T  C10  H8   SING  N  N  25  
T5T  C10  H9   SING  N  N  26  
T5T  C11  H10  SING  N  N  27  
T5T  C11  H11  SING  N  N  28  
T5T  N    H12  SING  N  N  29  
T5T  C    H13  SING  N  N  30  
T5T  C    H14  SING  N  N  31  
T5T  C    H15  SING  N  N  32  
T5T  S    H16  SING  N  N  33  
#   #
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
T5T  InChI             InChI                 1.03   "InChI=1S/C12H16FNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15)"  
T5T  InChIKey          InChI                 1.03   MOXSQMDQKZBNSI-UHFFFAOYSA-N  
T5T  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(Oc1ccc(F)cc1)C(=O)NCCS"  
T5T  SMILES            CACTVS                3.385  "CC(C)(Oc1ccc(F)cc1)C(=O)NCCS"  
T5T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C(=O)NCCS)Oc1ccc(cc1)F"  
T5T  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C(=O)NCCS)Oc1ccc(cc1)F"  
#
_pdbx_chem_comp_identifier.comp_id          T5T
_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       "2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T5T  "Create component"  2020-12-15  PDBE  
T5T  "Initial release"   2021-07-07  RCSB  
##
