data_UVA
#

_chem_comp.id                                   UVA
_chem_comp.name                                 "N-methyl-2-(methylsulfonyl)aniline"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H11 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                    2020-06-02
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       185.243
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UVA
_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       5RJX
_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
UVA  C4   C1   C  0  1  Y  N  N  -22.605  11.787  25.126   1.748  -2.244   0.052  C4   UVA   1  
UVA  C5   C2   C  0  1  Y  N  N  -21.355  12.284  25.399   0.415  -1.879   0.005  C5   UVA   2  
UVA  C6   C3   C  0  1  Y  N  N  -21.084  13.181  26.487   0.065  -0.543  -0.028  C6   UVA   3  
UVA  C7   C4   C  0  1  N  N  N  -18.902  13.079  27.936  -1.924   0.783   1.480  C7   UVA   4  
UVA  N    N1   N  0  1  N  N  N  -22.013  14.409  28.380   0.701   1.785  -0.047  N    UVA   5  
UVA  C    C5   C  0  1  N  N  N  -23.124  14.892  29.245   1.744   2.813  -0.032  C    UVA   6  
UVA  O    O1   O  0  1  N  N  N  -18.791  13.284  25.468  -1.710   0.830  -1.179  O    UVA   7  
UVA  C1   C6   C  0  1  Y  N  N  -22.191  13.530  27.329   1.052   0.433  -0.014  C1   UVA   8  
UVA  C2   C7   C  0  1  Y  N  N  -23.498  13.004  27.051   2.390   0.062   0.034  C2   UVA   9  
UVA  C3   C8   C  0  1  Y  N  N  -23.695  12.185  25.983   2.734  -1.274   0.066  C3   UVA  10  
UVA  O1   O2   O  0  1  N  N  N  -19.561  15.214  26.809  -2.335  -1.315  -0.116  O1   UVA  11  
UVA  S    S1   S  0  1  N  N  N  -19.552  13.790  26.578  -1.634  -0.079  -0.089  S    UVA  12  
UVA  H1   H1   H  0  1  N  N  N  -22.768  11.118  24.294   2.020  -3.289   0.082  H1   UVA  13  
UVA  H2   H2   H  0  1  N  N  N  -20.534  11.985  24.764  -0.352  -2.639  -0.006  H2   UVA  14  
UVA  H3   H3   H  0  1  N  N  N  -19.444  13.427  28.828  -1.267   1.650   1.545  H3   UVA  15  
UVA  H4   H4   H  0  1  N  N  N  -18.992  11.986  27.856  -2.963   1.109   1.529  H4   UVA  16  
UVA  H5   H5   H  0  1  N  N  N  -17.840  13.354  28.021  -1.717   0.107   2.310  H5   UVA  17  
UVA  H6   H6   H  0  1  N  N  N  -21.359  13.970  28.996  -0.234   2.042  -0.080  H6   UVA  18  
UVA  H7   H7   H  0  1  N  N  N  -22.725  15.580  30.005   2.336   2.717   0.878  H7   UVA  19  
UVA  H8   H8   H  0  1  N  N  N  -23.867  15.419  28.628   2.391   2.688  -0.901  H8   UVA  20  
UVA  H9   H9   H  0  1  N  N  N  -23.602  14.034  29.741   1.282   3.800  -0.062  H9   UVA  21  
UVA  H10  H10  H  0  1  N  N  N  -24.328  13.260  27.693   3.161   0.819   0.045  H10  UVA  22  
UVA  H11  H11  H  0  1  N  N  N  -24.691  11.824  25.772   3.774  -1.563   0.103  H11  UVA  23  
#   #
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
UVA  C4  C5   DOUB  Y  N   1  
UVA  C4  C3   SING  Y  N   2  
UVA  C5  C6   SING  Y  N   3  
UVA  O   S    DOUB  N  N   4  
UVA  C3  C2   DOUB  Y  N   5  
UVA  C6  S    SING  N  N   6  
UVA  C6  C1   DOUB  Y  N   7  
UVA  S   O1   DOUB  N  N   8  
UVA  S   C7   SING  N  N   9  
UVA  C2  C1   SING  Y  N  10  
UVA  C1  N    SING  N  N  11  
UVA  N   C    SING  N  N  12  
UVA  C4  H1   SING  N  N  13  
UVA  C5  H2   SING  N  N  14  
UVA  C7  H3   SING  N  N  15  
UVA  C7  H4   SING  N  N  16  
UVA  C7  H5   SING  N  N  17  
UVA  N   H6   SING  N  N  18  
UVA  C   H7   SING  N  N  19  
UVA  C   H8   SING  N  N  20  
UVA  C   H9   SING  N  N  21  
UVA  C2  H10  SING  N  N  22  
UVA  C3  H11  SING  N  N  23  
#   #
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
UVA  SMILES            ACDLabs               12.01  "c1cc(S(C)(=O)=O)c(NC)cc1"  
UVA  InChI             InChI                 1.03   "InChI=1S/C8H11NO2S/c1-9-7-5-3-4-6-8(7)12(2,10)11/h3-6,9H,1-2H3"  
UVA  InChIKey          InChI                 1.03   YLDKGNWSSXYUAH-UHFFFAOYSA-N  
UVA  SMILES_CANONICAL  CACTVS                3.385  "CNc1ccccc1[S](C)(=O)=O"  
UVA  SMILES            CACTVS                3.385  "CNc1ccccc1[S](C)(=O)=O"  
UVA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1ccccc1S(=O)(=O)C"  
UVA  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1ccccc1S(=O)(=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
UVA  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-methyl-2-(methylsulfonyl)aniline"  
UVA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-methyl-2-methylsulfonyl-aniline"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UVA  "Create component"  2020-06-02  RCSB  
UVA  "Initial release"   2020-06-17  RCSB  
##
