data_S2S
#

_chem_comp.id                                   S2S
_chem_comp.name                                 "4-(methylsulfonylamino)benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H10 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-03
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       214.242
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    S2S
_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       5R5L
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
S2S  N1   N1   N  0  1  N  N  N  13.152  22.348   1.900   1.718  -0.735   0.712  N1   S2S   1  
S2S  C4   C1   C  0  1  Y  N  N  11.378  25.467   2.710  -1.455   1.052   0.291  C4   S2S   2  
S2S  C5   C2   C  0  1  Y  N  N  10.047  25.073   2.699  -2.332  -0.016   0.080  C5   S2S   3  
S2S  C6   C3   C  0  1  Y  N  N   9.747  23.742   2.454  -1.845  -1.327   0.082  C6   S2S   4  
S2S  C7   C4   C  0  1  Y  N  N  10.751  22.832   2.178  -0.505  -1.561   0.291  C7   S2S   5  
S2S  C8   C5   C  0  1  N  N  N   8.967  26.059   3.042  -3.768   0.239  -0.144  C8   S2S   6  
S2S  C1   C6   C  0  1  N  N  N  13.348  20.395   0.069   2.543  -0.192  -1.849  C1   S2S   7  
S2S  C2   C7   C  0  1  Y  N  N  12.074  23.239   2.172   0.365  -0.495   0.501  C2   S2S   8  
S2S  C3   C8   C  0  1  Y  N  N  12.384  24.560   2.447  -0.116   0.812   0.494  C3   S2S   9  
S2S  N2   N2   N  0  1  N  N  N   8.801  26.352   4.323  -4.611  -0.792  -0.347  N2   S2S  10  
S2S  O1   O1   O  0  1  N  N  N  11.990  20.186   2.261   2.521   1.506   0.209  O1   S2S  11  
S2S  O2   O2   O  0  1  N  N  N  14.431  20.303   2.411   4.095  -0.400   0.311  O2   S2S  12  
S2S  O3   O3   O  0  1  N  N  N   8.250  26.566   2.173  -4.190   1.379  -0.145  O3   S2S  13  
S2S  S1   S1   S  0  1  N  N  N  13.221  20.725   1.783   2.854   0.159  -0.097  S1   S2S  14  
S2S  H1   H1   H  0  1  N  N  N  13.818  22.561   2.615   1.997  -1.424   1.336  H1   S2S  15  
S2S  H2   H2   H  0  1  N  N  N  11.629  26.495   2.927  -1.829   2.066   0.289  H2   S2S  16  
S2S  H3   H3   H  0  1  N  N  N   8.719  23.412   2.479  -2.520  -2.154  -0.080  H3   S2S  17  
S2S  H4   H4   H  0  1  N  N  N  10.503  21.802   1.967  -0.129  -2.573   0.293  H4   S2S  18  
S2S  H5   H5   H  0  1  N  N  N  13.400  19.308  -0.093   1.561   0.192  -2.128  H5   S2S  19  
S2S  H6   H6   H  0  1  N  N  N  12.467  20.801  -0.449   3.308   0.290  -2.457  H6   S2S  20  
S2S  H7   H7   H  0  1  N  N  N  14.258  20.869  -0.329   2.572  -1.269  -2.014  H7   S2S  21  
S2S  H8   H8   H  0  1  N  N  N  13.415  24.881   2.456   0.562   1.637   0.653  H8   S2S  22  
S2S  H9   H9   H  0  1  N  N  N   8.086  26.993   4.601  -4.275  -1.702  -0.346  H9   S2S  23  
S2S  H10  H10  H  0  1  N  N  N   9.391  25.932   5.013  -5.556  -0.625  -0.494  H10  S2S  24  
#   #
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
S2S  C1  S1   SING  N  N   1  
S2S  S1  N1   SING  N  N   2  
S2S  S1  O1   DOUB  N  N   3  
S2S  S1  O2   DOUB  N  N   4  
S2S  N1  C2   SING  N  N   5  
S2S  C2  C7   DOUB  Y  N   6  
S2S  C2  C3   SING  Y  N   7  
S2S  O3  C8   DOUB  N  N   8  
S2S  C7  C6   SING  Y  N   9  
S2S  C3  C4   DOUB  Y  N  10  
S2S  C6  C5   DOUB  Y  N  11  
S2S  C5  C4   SING  Y  N  12  
S2S  C5  C8   SING  N  N  13  
S2S  C8  N2   SING  N  N  14  
S2S  N1  H1   SING  N  N  15  
S2S  C4  H2   SING  N  N  16  
S2S  C6  H3   SING  N  N  17  
S2S  C7  H4   SING  N  N  18  
S2S  C1  H5   SING  N  N  19  
S2S  C1  H6   SING  N  N  20  
S2S  C1  H7   SING  N  N  21  
S2S  C3  H8   SING  N  N  22  
S2S  N2  H9   SING  N  N  23  
S2S  N2  H10  SING  N  N  24  
#   #
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
S2S  InChI             InChI                 1.03   "InChI=1S/C8H10N2O3S/c1-14(12,13)10-7-4-2-6(3-5-7)8(9)11/h2-5,10H,1H3,(H2,9,11)"  
S2S  InChIKey          InChI                 1.03   DVCWUTSWCVQZSC-UHFFFAOYSA-N  
S2S  SMILES_CANONICAL  CACTVS                3.385  "C[S](=O)(=O)Nc1ccc(cc1)C(N)=O"  
S2S  SMILES            CACTVS                3.385  "C[S](=O)(=O)Nc1ccc(cc1)C(N)=O"  
S2S  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CS(=O)(=O)Nc1ccc(cc1)C(=O)N"  
S2S  SMILES            "OpenEye OEToolkits"  2.0.6  "CS(=O)(=O)Nc1ccc(cc1)C(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          S2S
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "4-(methylsulfonylamino)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
S2S  "Create component"  2020-03-03  RCSB  
S2S  "Initial release"   2020-07-01  RCSB  
##
