data_W1I
# 
_chem_comp.id                                    W1I 
_chem_comp.name                                  
;N'-(2-bromophenyl)-N,N-dimethylsulfuric diamide
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 Br N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        279.154 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W1I 
_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        7FKF 
_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 
W1I N1  N1  N  0 1 N N N -0.842 15.319 -35.837 -0.499 0.351  -0.896 N1  W1I 1  
W1I C7  C1  C  0 1 Y N N -0.395 13.188 -35.047 1.588  -0.497 -0.026 C7  W1I 2  
W1I O1  O1  O  0 1 N N N -1.092 17.619 -36.353 -2.617 1.612  -1.008 O1  W1I 3  
W1I C1  C2  C  0 1 N N N -2.091 14.929 -38.700 -2.416 1.501  1.825  C1  W1I 4  
W1I C5  C3  C  0 1 Y N N -2.004 11.942 -33.915 1.862  -2.847 0.347  C5  W1I 5  
W1I C6  C4  C  0 1 Y N N -0.760 12.002 -34.499 2.368  -1.561 0.386  C6  W1I 6  
W1I C4  C5  C  0 1 Y N N -2.862 13.056 -33.913 0.573  -3.073 -0.102 C4  W1I 7  
W1I C3  C6  C  0 1 Y N N -2.523 14.260 -34.518 -0.212 -2.015 -0.515 C3  W1I 8  
W1I C2  C7  C  0 1 Y N N -1.258 14.317 -35.096 0.293  -0.722 -0.479 C2  W1I 9  
W1I BR  BR1 BR 0 0 N N N 1.411  13.470 -35.678 2.278  1.262  0.034  BR  W1I 10 
W1I S   S1  S  0 1 N N N -1.697 16.448 -36.514 -2.128 0.341  -0.601 S   W1I 11 
W1I O   O2  O  0 1 N N N -2.975 16.282 -36.230 -2.622 -0.885 -1.122 O   W1I 12 
W1I N   N2  N  0 1 N N N -1.317 15.882 -37.937 -2.329 0.266  1.041  N   W1I 13 
W1I C   C8  C  0 1 N N N -0.047 16.273 -38.560 -2.421 -1.034 1.709  C   W1I 14 
W1I H1  H1  H  0 1 N N N -0.352 14.886 -36.594 -0.093 1.104  -1.354 H1  W1I 15 
W1I H2  H2  H  0 1 N N N -3.021 14.695 -38.160 -3.457 1.815  1.895  H2  W1I 16 
W1I H3  H3  H  0 1 N N N -2.336 15.359 -39.683 -2.022 1.323  2.826  H3  W1I 17 
W1I H4  H4  H  0 1 N N N -1.506 14.008 -38.838 -1.832 2.282  1.338  H4  W1I 18 
W1I H5  H5  H  0 1 N N N -2.328 11.023 -33.450 2.473  -3.677 0.670  H5  W1I 19 
W1I H6  H6  H  0 1 N N N -0.104 11.144 -34.520 3.374  -1.388 0.738  H6  W1I 20 
W1I H7  H7  H  0 1 N N N -3.821 12.973 -33.423 0.181  -4.079 -0.131 H7  W1I 21 
W1I H8  H8  H  0 1 N N N -3.200 15.101 -34.539 -1.217 -2.193 -0.866 H8  W1I 22 
W1I H9  H9  H  0 1 N N N 0.472  16.996 -37.914 -2.551 -0.884 2.781  H9  W1I 23 
W1I H10 H10 H  0 1 N N N 0.585  15.383 -38.695 -3.273 -1.586 1.314  H10 W1I 24 
W1I H11 H11 H  0 1 N N N -0.245 16.733 -39.539 -1.507 -1.600 1.530  H11 W1I 25 
# 
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 
W1I C1 N   SING N N 1  
W1I C  N   SING N N 2  
W1I N  S   SING N N 3  
W1I S  O1  DOUB N N 4  
W1I S  O   DOUB N N 5  
W1I S  N1  SING N N 6  
W1I N1 C2  SING N N 7  
W1I BR C7  SING N N 8  
W1I C2 C7  DOUB Y N 9  
W1I C2 C3  SING Y N 10 
W1I C7 C6  SING Y N 11 
W1I C3 C4  DOUB Y N 12 
W1I C6 C5  DOUB Y N 13 
W1I C5 C4  SING Y N 14 
W1I N1 H1  SING N N 15 
W1I C1 H2  SING N N 16 
W1I C1 H3  SING N N 17 
W1I C1 H4  SING N N 18 
W1I C5 H5  SING N N 19 
W1I C6 H6  SING N N 20 
W1I C4 H7  SING N N 21 
W1I C3 H8  SING N N 22 
W1I C  H9  SING N N 23 
W1I C  H10 SING N N 24 
W1I C  H11 SING N N 25 
# 
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 
W1I SMILES           ACDLabs              12.01 "Brc1ccccc1NS(=O)(=O)N(C)C"                                                
W1I InChI            InChI                1.06  "InChI=1S/C8H11BrN2O2S/c1-11(2)14(12,13)10-8-6-4-3-5-7(8)9/h3-6,10H,1-2H3" 
W1I InChIKey         InChI                1.06  UCJZXZTXNXADJL-UHFFFAOYSA-N                                                
W1I SMILES_CANONICAL CACTVS               3.385 "CN(C)[S](=O)(=O)Nc1ccccc1Br"                                              
W1I SMILES           CACTVS               3.385 "CN(C)[S](=O)(=O)Nc1ccccc1Br"                                              
W1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)Nc1ccccc1Br"                                                
W1I SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)Nc1ccccc1Br"                                                
# 
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 
W1I "SYSTEMATIC NAME" ACDLabs              12.01 
;N'-(2-bromophenyl)-N,N-dimethylsulfuric diamide
;
W1I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-bromanyl-2-(dimethylsulfamoylamino)benzene"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W1I "Create component" 2022-09-02 RCSB 
W1I "Initial release"  2022-11-02 RCSB 
# 
