data_VWY
#

_chem_comp.id                                   VWY
_chem_comp.name                                 "N-ethyl-4-[(methylsulfonyl)amino]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H14 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                    2020-09-17
_chem_comp.pdbx_modified_date                   2020-09-25
_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                       242.295
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VWY
_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       5RMD
_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
VWY  N1   N1   N  0  1  N  N  N   2.032  34.311  -57.509  -3.909   0.342   0.071  N1   VWY   1  
VWY  C4   C1   C  0  1  Y  N  N   0.964  35.923  -58.959  -1.558  -0.276  -0.197  C4   VWY   2  
VWY  C5   C2   C  0  1  Y  N  N   1.070  36.981  -59.853  -1.179   1.065  -0.313  C5   VWY   3  
VWY  C6   C3   C  0  1  Y  N  N  -0.043  37.711  -60.214   0.145   1.391  -0.500  C6   VWY   4  
VWY  C7   C4   C  0  1  Y  N  N  -1.280  37.394  -59.680   1.106   0.387  -0.574  C7   VWY   5  
VWY  C8   C5   C  0  1  N  N  N  -2.907  39.557  -57.771   3.204   0.498   1.864  C8   VWY   6  
VWY  C10  C6   C  0  1  Y  N  N  -0.284  35.613  -58.434  -0.589  -1.281  -0.266  C10  VWY   7  
VWY  C1   C7   C  0  1  N  N  N   3.906  33.263  -56.316  -6.161   1.267   0.302  C1   VWY   8  
VWY  C2   C8   C  0  1  N  N  N   2.913  34.385  -56.355  -5.317  -0.009   0.271  C2   VWY   9  
VWY  C3   C9   C  0  1  N  N  N   2.168  35.119  -58.560  -2.976  -0.629   0.004  C3   VWY  10  
VWY  O1   O1   O  0  1  N  N  N   3.223  35.209  -59.183  -3.303  -1.795   0.110  O1   VWY  11  
VWY  N2   N2   N  0  1  N  N  N  -2.435  38.138  -60.043   2.443   0.719  -0.763  N2   VWY  12  
VWY  S1   S1   S  0  1  N  N  N  -2.811  39.634  -59.517   3.614   0.007   0.167  S1   VWY  13  
VWY  O2   O2   O  0  1  N  N  N  -1.725  40.488  -59.869   4.821   0.626  -0.254  O2   VWY  14  
VWY  O3   O3   O  0  1  N  N  N  -4.109  39.933  -60.026   3.404  -1.387  -0.014  O3   VWY  15  
VWY  C9   C10  C  0  1  Y  N  N  -1.399  36.339  -58.792   0.733  -0.949  -0.458  C9   VWY  16  
VWY  H1   H1   H  0  1  N  N  N   1.299  33.631  -57.514  -3.648   1.272  -0.018  H1   VWY  17  
VWY  H2   H2   H  0  1  N  N  N   2.034  37.234  -60.270  -1.925   1.844  -0.256  H2   VWY  18  
VWY  H3   H3   H  0  1  N  N  N   0.051  38.529  -60.913   0.438   2.426  -0.589  H3   VWY  19  
VWY  H4   H4   H  0  1  N  N  N  -3.160  40.551  -57.373   2.247   0.061   2.148  H4   VWY  20  
VWY  H5   H5   H  0  1  N  N  N  -3.684  38.836  -57.478   3.980   0.143   2.542  H5   VWY  21  
VWY  H6   H6   H  0  1  N  N  N  -1.937  39.235  -57.364   3.140   1.584   1.923  H6   VWY  22  
VWY  H7   H7   H  0  1  N  N  N  -0.382  34.794  -57.737  -0.878  -2.318  -0.172  H7   VWY  23  
VWY  H8   H8   H  0  1  N  N  N   4.544  33.368  -55.426  -7.209   1.007   0.450  H8   VWY  24  
VWY  H9   H9   H  0  1  N  N  N   3.372  32.302  -56.273  -5.826   1.905   1.120  H9   VWY  25  
VWY  H10  H10  H  0  1  N  N  N   4.531  33.295  -57.221  -6.049   1.800  -0.643  H10  VWY  26  
VWY  H11  H11  H  0  1  N  N  N   3.460  35.339  -56.390  -5.653  -0.646  -0.548  H11  VWY  27  
VWY  H12  H12  H  0  1  N  N  N   2.301  34.346  -55.442  -5.429  -0.541   1.215  H12  VWY  28  
VWY  H13  H13  H  0  1  N  N  N  -2.398  38.211  -61.040   2.690   1.369  -1.440  H13  VWY  29  
VWY  H14  H14  H  0  1  N  N  N  -2.365  36.085  -58.380   1.481  -1.726  -0.516  H14  VWY  30  
#   #
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
VWY  C6   C5   DOUB  Y  N   1  
VWY  C6   C7   SING  Y  N   2  
VWY  N2   C7   SING  N  N   3  
VWY  N2   S1   SING  N  N   4  
VWY  O3   S1   DOUB  N  N   5  
VWY  O2   S1   DOUB  N  N   6  
VWY  C5   C4   SING  Y  N   7  
VWY  C7   C9   DOUB  Y  N   8  
VWY  S1   C8   SING  N  N   9  
VWY  O1   C3   DOUB  N  N  10  
VWY  C4   C3   SING  N  N  11  
VWY  C4   C10  DOUB  Y  N  12  
VWY  C9   C10  SING  Y  N  13  
VWY  C3   N1   SING  N  N  14  
VWY  N1   C2   SING  N  N  15  
VWY  C2   C1   SING  N  N  16  
VWY  N1   H1   SING  N  N  17  
VWY  C5   H2   SING  N  N  18  
VWY  C6   H3   SING  N  N  19  
VWY  C8   H4   SING  N  N  20  
VWY  C8   H5   SING  N  N  21  
VWY  C8   H6   SING  N  N  22  
VWY  C10  H7   SING  N  N  23  
VWY  C1   H8   SING  N  N  24  
VWY  C1   H9   SING  N  N  25  
VWY  C1   H10  SING  N  N  26  
VWY  C2   H11  SING  N  N  27  
VWY  C2   H12  SING  N  N  28  
VWY  N2   H13  SING  N  N  29  
VWY  C9   H14  SING  N  N  30  
#   #
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
VWY  SMILES            ACDLabs               12.01  "N(CC)C(c1ccc(cc1)NS(C)(=O)=O)=O"  
VWY  InChI             InChI                 1.03   "InChI=1S/C10H14N2O3S/c1-3-11-10(13)8-4-6-9(7-5-8)12-16(2,14)15/h4-7,12H,3H2,1-2H3,(H,11,13)"  
VWY  InChIKey          InChI                 1.03   GWMALJVYSHCCNB-UHFFFAOYSA-N  
VWY  SMILES_CANONICAL  CACTVS                3.385  "CCNC(=O)c1ccc(N[S](C)(=O)=O)cc1"  
VWY  SMILES            CACTVS                3.385  "CCNC(=O)c1ccc(N[S](C)(=O)=O)cc1"  
VWY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCNC(=O)c1ccc(cc1)NS(=O)(=O)C"  
VWY  SMILES            "OpenEye OEToolkits"  2.0.7  "CCNC(=O)c1ccc(cc1)NS(=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
VWY  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-ethyl-4-[(methylsulfonyl)amino]benzamide"  
VWY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-ethyl-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
VWY  "Create component"  2020-09-17  RCSB  
VWY  "Initial release"   2020-09-30  RCSB  
##
