data_WWZ # _chem_comp.id WWZ _chem_comp.name "4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 F N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 309.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WWZ _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 3N4B _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 WWZ C1 C1 C 0 1 Y N N -5.151 2.250 15.827 -3.460 0.023 -0.031 C1 WWZ 1 WWZ N1 N1 N 0 1 N N N -5.360 -0.423 16.192 -5.887 -0.065 1.263 N1 WWZ 2 WWZ O1 O1 O 0 1 N N N -7.261 1.078 16.684 -5.724 -0.214 -1.195 O1 WWZ 3 WWZ S1 S1 S 0 1 N N N -5.818 0.935 16.796 -5.068 -0.697 -0.031 S1 WWZ 4 WWZ C2 C2 C 0 1 Y N N -3.792 2.188 15.579 -2.429 -0.589 0.659 C2 WWZ 5 WWZ O2 O2 O 0 1 N N N -5.391 1.036 18.180 -4.889 -2.079 0.244 O2 WWZ 6 WWZ C3 C3 C 0 1 Y N N -3.187 3.203 14.881 -1.168 -0.027 0.660 C3 WWZ 7 WWZ C4 C4 C 0 1 Y N N -3.928 4.277 14.425 -0.934 1.154 -0.032 C4 WWZ 8 WWZ C5 C5 C 0 1 Y N N -5.300 4.341 14.682 -1.971 1.766 -0.724 C5 WWZ 9 WWZ C6 C6 C 0 1 Y N N -5.911 3.326 15.399 -3.229 1.196 -0.726 C6 WWZ 10 WWZ N7 N7 N 0 1 N N N -3.211 5.294 13.750 0.343 1.726 -0.032 N7 WWZ 11 WWZ C8 C8 C 0 1 N N N -3.831 6.117 12.771 1.435 0.937 0.012 C8 WWZ 12 WWZ O8 O8 O 0 1 N N N -4.911 5.845 12.272 1.314 -0.272 -0.045 O8 WWZ 13 WWZ N9 N9 N 0 1 N N N -3.143 7.274 12.347 2.660 1.487 0.118 N9 WWZ 14 WWZ C10 C10 C 0 1 Y N N -2.108 7.856 13.125 3.800 0.677 0.054 C10 WWZ 15 WWZ C11 C11 C 0 1 Y N N -1.016 8.513 12.377 4.928 1.003 0.795 C11 WWZ 16 WWZ C12 C12 C 0 1 Y N N -0.041 9.171 13.061 6.051 0.201 0.732 C12 WWZ 17 WWZ C13 C13 C 0 1 Y N N -0.094 9.233 14.547 6.053 -0.926 -0.072 C13 WWZ 18 WWZ F13 F13 F 0 1 N N N 0.840 9.912 15.203 7.153 -1.709 -0.133 F13 WWZ 19 WWZ C14 C14 C 0 1 Y N N -1.108 8.638 15.234 4.929 -1.254 -0.812 C14 WWZ 20 WWZ C15 C15 C 0 1 Y N N -2.176 7.914 14.487 3.802 -0.458 -0.746 C15 WWZ 21 WWZ H11 H11 H 0 1 N N N -0.992 8.471 11.298 4.927 1.883 1.422 H11 WWZ 22 WWZ HN1 HN1 H 0 1 N N N -5.734 -1.174 16.736 -5.453 0.578 1.845 HN1 WWZ 23 WWZ H2 H2 H 0 1 N N N -3.212 1.348 15.932 -2.612 -1.507 1.197 H2 WWZ 24 WWZ H12 H12 H 0 1 N N N 0.769 9.647 12.527 6.928 0.455 1.308 H12 WWZ 25 WWZ H3 H3 H 0 1 N N N -2.125 3.162 14.687 -0.364 -0.506 1.200 H3 WWZ 26 WWZ H14 H14 H 0 1 N N N -1.138 8.690 16.312 4.933 -2.134 -1.438 H14 WWZ 27 WWZ H5 H5 H 0 1 N N N -5.881 5.178 14.323 -1.792 2.684 -1.264 H5 WWZ 28 WWZ H15 H15 H 0 1 N N N -2.991 7.442 15.016 2.925 -0.716 -1.321 H15 WWZ 29 WWZ H6 H6 H 0 1 N N N -6.967 3.373 15.622 -4.035 1.672 -1.265 H6 WWZ 30 WWZ HN7 HN7 H 0 1 N N N -2.245 5.437 13.967 0.442 2.690 -0.063 HN7 WWZ 31 WWZ HN9 HN9 H 0 1 N N N -3.391 7.695 11.475 2.753 2.446 0.238 HN9 WWZ 32 WWZ HN1A HN1A H 0 0 N N N -5.690 -0.497 15.251 -6.801 -0.339 1.439 HN1A WWZ 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 WWZ C6 C1 DOUB Y N 1 WWZ C2 C1 SING Y N 2 WWZ C1 S1 SING N N 3 WWZ N1 HN1 SING N N 4 WWZ N1 S1 SING N N 5 WWZ N1 HN1A SING N N 6 WWZ O1 S1 DOUB N N 7 WWZ S1 O2 DOUB N N 8 WWZ C3 C2 DOUB Y N 9 WWZ C2 H2 SING N N 10 WWZ C4 C3 SING Y N 11 WWZ H3 C3 SING N N 12 WWZ N7 C4 SING N N 13 WWZ C4 C5 DOUB Y N 14 WWZ H5 C5 SING N N 15 WWZ C5 C6 SING Y N 16 WWZ C6 H6 SING N N 17 WWZ C8 N7 SING N N 18 WWZ N7 HN7 SING N N 19 WWZ O8 C8 DOUB N N 20 WWZ N9 C8 SING N N 21 WWZ HN9 N9 SING N N 22 WWZ N9 C10 SING N N 23 WWZ C11 C10 DOUB Y N 24 WWZ C10 C15 SING Y N 25 WWZ H11 C11 SING N N 26 WWZ C11 C12 SING Y N 27 WWZ H12 C12 SING N N 28 WWZ C12 C13 DOUB Y N 29 WWZ C13 F13 SING N N 30 WWZ C13 C14 SING Y N 31 WWZ C15 C14 DOUB Y N 32 WWZ C14 H14 SING N N 33 WWZ C15 H15 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 WWZ SMILES ACDLabs 12.01 "O=S(=O)(N)c2ccc(NC(=O)Nc1ccc(F)cc1)cc2" WWZ SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1" WWZ SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1" WWZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F" WWZ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F" WWZ InChI InChI 1.03 "InChI=1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)" WWZ InChIKey InChI 1.03 YJQZNWPYLCNRLP-UHFFFAOYSA-N # 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 WWZ "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide" WWZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WWZ "Create component" 2010-05-26 RCSB WWZ "Modify aromatic_flag" 2011-06-04 RCSB WWZ "Modify descriptor" 2011-06-04 RCSB #