data_8JS
# 
_chem_comp.id                                    8JS 
_chem_comp.name                                  "4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 F N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-09 
_chem_comp.pdbx_modified_date                    2017-10-06 
_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                        325.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8JS 
_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        5ULN 
_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 
8JS C16 C1  C 0 1 Y N N 1.726  8.967  82.318 -3.853 0.251  -0.904 C16 8JS 1  
8JS C21 C2  C 0 1 Y N N 0.902  8.310  84.446 -4.741 -0.967 0.970  C21 8JS 2  
8JS C5  C3  C 0 1 Y N N -0.336 3.688  84.667 1.234  -0.056 0.744  C5  8JS 3  
8JS C13 C4  C 0 1 Y N N -2.502 4.722  84.807 2.030  -1.800 -0.706 C13 8JS 4  
8JS C17 C5  C 0 1 Y N N 2.777  9.638  82.924 -4.977 1.055  -0.910 C17 8JS 5  
8JS C20 C6  C 0 1 Y N N 1.947  9.015  85.038 -5.863 -0.161 0.959  C20 8JS 6  
8JS C6  C7  C 0 1 Y N N -0.837 2.601  85.381 2.490  0.519  0.737  C6  8JS 7  
8JS C12 C8  C 0 1 Y N N -2.998 3.650  85.491 3.281  -1.214 -0.718 C12 8JS 8  
8JS C15 C9  C 0 1 Y N N 0.772  8.290  83.063 -3.732 -0.763 0.037  C15 8JS 9  
8JS C4  C10 C 0 1 Y N N -1.198 4.731  84.372 1.000  -1.219 0.021  C4  8JS 10 
8JS C18 C11 C 0 1 Y N N 2.908  9.678  84.298 -5.982 0.850  0.020  C18 8JS 11 
8JS C7  C12 C 0 1 Y N N -2.174 2.569  85.790 3.512  -0.059 0.007  C7  8JS 12 
8JS C2  C13 C 0 1 N N N -1.139 6.591  82.774 -1.370 -1.028 -0.069 C2  8JS 13 
8JS N10 N1  N 0 1 N N N -2.243 -0.112 86.061 5.964  0.013  1.255  N10 8JS 14 
8JS N14 N2  N 0 1 N N N -0.300 7.648  82.362 -2.595 -1.579 0.046  N14 8JS 15 
8JS N3  N3  N 0 1 N N N -0.580 5.774  83.657 -0.271 -1.803 0.027  N3  8JS 16 
8JS O9  O1  O 0 1 N N N -2.223 1.384  88.071 5.750  0.241  -1.193 O9  8JS 17 
8JS O11 O2  O 0 1 N N N -4.256 1.321  86.626 4.925  2.048  0.324  O11 8JS 18 
8JS F19 F1  F 0 1 N N N 3.958  10.364 84.907 -7.079 1.637  0.012  F19 8JS 19 
8JS S1  S1  S 0 1 N N N -2.650 6.374  82.136 -1.209 0.655  -0.337 S1  8JS 20 
8JS S8  S2  S 0 1 N N N -2.798 1.233  86.748 5.113  0.678  -0.001 S8  8JS 21 
8JS H1  H1  H 0 1 N N N 1.648  8.972  81.241 -3.072 0.409  -1.632 H1  8JS 22 
8JS H2  H2  H 0 1 N N N 0.192  7.778  85.062 -4.648 -1.755 1.702  H2  8JS 23 
8JS H3  H3  H 0 1 N N N 0.697  3.716  84.352 0.436  0.397  1.314  H3  8JS 24 
8JS H4  H4  H 0 1 N N N -3.139 5.570  84.606 1.850  -2.702 -1.272 H4  8JS 25 
8JS H5  H5  H 0 1 N N N 3.509  10.140 82.308 -5.071 1.844  -1.642 H5  8JS 26 
8JS H6  H6  H 0 1 N N N 2.009  9.045  86.116 -6.648 -0.320 1.684  H6  8JS 27 
8JS H7  H7  H 0 1 N N N -0.185 1.774  85.621 2.674  1.421  1.302  H7  8JS 28 
8JS H8  H8  H 0 1 N N N -4.033 3.641  85.801 4.079  -1.659 -1.293 H8  8JS 29 
8JS H9  H9  H 0 1 N N N -2.571 -0.907 86.571 5.548  -0.654 1.823  H9  8JS 30 
8JS H10 H10 H 0 1 N N N -2.570 -0.163 85.117 6.878  0.290  1.421  H10 8JS 31 
8JS H11 H11 H 0 1 N N N -0.480 8.002  81.444 -2.688 -2.540 0.134  H11 8JS 32 
8JS H12 H12 H 0 1 N N N 0.394  5.916  83.835 -0.361 -2.766 0.100  H12 8JS 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 
8JS S1  C2  DOUB N N 1  
8JS C16 C17 DOUB Y N 2  
8JS C16 C15 SING Y N 3  
8JS N14 C2  SING N N 4  
8JS N14 C15 SING N N 5  
8JS C2  N3  SING N N 6  
8JS C17 C18 SING Y N 7  
8JS C15 C21 DOUB Y N 8  
8JS N3  C4  SING N N 9  
8JS C18 F19 SING N N 10 
8JS C18 C20 DOUB Y N 11 
8JS C4  C5  DOUB Y N 12 
8JS C4  C13 SING Y N 13 
8JS C21 C20 SING Y N 14 
8JS C5  C6  SING Y N 15 
8JS C13 C12 DOUB Y N 16 
8JS C6  C7  DOUB Y N 17 
8JS C12 C7  SING Y N 18 
8JS C7  S8  SING N N 19 
8JS N10 S8  SING N N 20 
8JS O11 S8  DOUB N N 21 
8JS S8  O9  DOUB N N 22 
8JS C16 H1  SING N N 23 
8JS C21 H2  SING N N 24 
8JS C5  H3  SING N N 25 
8JS C13 H4  SING N N 26 
8JS C17 H5  SING N N 27 
8JS C20 H6  SING N N 28 
8JS C6  H7  SING N N 29 
8JS C12 H8  SING N N 30 
8JS N10 H9  SING N N 31 
8JS N10 H10 SING N N 32 
8JS N14 H11 SING N N 33 
8JS N3  H12 SING N N 34 
# 
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 
8JS SMILES           ACDLabs              12.01 "c1cc(ccc1NC(Nc2ccc(cc2)S(N)(=O)=O)=S)F"                                                                              
8JS InChI            InChI                1.03  "InChI=1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)" 
8JS InChIKey         InChI                1.03  VUDOFEJVAFMLEC-UHFFFAOYSA-N                                                                                           
8JS SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1"                                                                            
8JS SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1"                                                                            
8JS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=S)Nc2ccc(cc2)S(=O)(=O)N)F"                                                                              
8JS SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=S)Nc2ccc(cc2)S(=O)(=O)N)F"                                                                              
# 
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 
8JS "SYSTEMATIC NAME" ACDLabs              12.01 "4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide" 
8JS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea"              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8JS "Create component" 2017-02-09 RCSB 
8JS "Initial release"  2017-10-11 RCSB 
# 
