data_WWL # _chem_comp.id WWL _chem_comp.name "5-(phenylsulfonyl)thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O4 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-10 _chem_comp.pdbx_modified_date 2014-06-27 _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 303.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WWL _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 4LHI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 WWL O12 O12 O 0 1 N N N 14.880 7.857 13.656 -1.829 -1.699 -1.582 O12 WWL 1 WWL S10 S10 S 0 1 N N N 16.246 7.288 13.561 -1.826 -1.357 -0.203 S10 WWL 2 WWL O11 O11 O 0 1 N N N 16.427 6.887 12.085 -2.207 -2.263 0.823 O11 WWL 3 WWL C7 C7 C 0 1 Y N N 16.301 5.772 14.449 -0.185 -0.837 0.176 C7 WWL 4 WWL S8 S8 S 0 1 Y N N 15.042 5.220 15.280 0.974 -0.207 -0.987 S8 WWL 5 WWL C5 C5 C 0 1 Y N N 17.273 3.910 15.324 1.671 -0.399 1.447 C5 WWL 6 WWL C6 C6 C 0 1 Y N N 17.476 5.079 14.533 0.366 -0.857 1.391 C6 WWL 7 WWL C9 C9 C 0 1 Y N N 15.911 3.894 15.734 2.179 -0.007 0.278 C9 WWL 8 WWL S2 S2 S 0 1 N N N 15.161 2.690 16.733 3.808 0.621 0.038 S2 WWL 9 WWL O3 O3 O 0 1 N N N 13.678 2.838 16.638 4.232 1.129 1.296 O3 WWL 10 WWL N4 N4 N 0 1 N N N 15.727 1.239 16.102 4.787 -0.671 -0.299 N4 WWL 11 WWL O1 O1 O 0 1 N N N 15.667 2.768 18.132 3.764 1.410 -1.144 O1 WWL 12 WWL C13 C13 C 0 1 Y N N 17.592 8.400 13.980 -2.871 0.052 -0.037 C13 WWL 13 WWL C18 C18 C 0 1 Y N N 18.703 8.420 13.124 -3.457 0.338 1.182 C18 WWL 14 WWL C17 C17 C 0 1 Y N N 19.801 9.256 13.411 -4.277 1.443 1.312 C17 WWL 15 WWL C16 C16 C 0 1 Y N N 19.762 10.065 14.561 -4.510 2.263 0.224 C16 WWL 16 WWL C15 C15 C 0 1 Y N N 18.659 10.029 15.422 -3.922 1.978 -0.995 C15 WWL 17 WWL C14 C14 C 0 1 Y N N 17.542 9.171 15.141 -3.099 0.875 -1.124 C14 WWL 18 WWL H1 H1 H 0 1 N N N 18.020 3.169 15.568 2.236 -0.364 2.367 H1 WWL 19 WWL H2 H2 H 0 1 N N N 18.409 5.370 14.074 -0.167 -1.202 2.265 H2 WWL 20 WWL H3 H3 H 0 1 N N N 15.342 0.476 16.622 4.415 -1.566 -0.330 H3 WWL 21 WWL H4 H4 H 0 1 N N N 15.451 1.162 15.144 5.733 -0.533 -0.464 H4 WWL 22 WWL H5 H5 H 0 1 N N N 18.717 7.794 12.244 -3.275 -0.303 2.032 H5 WWL 23 WWL H6 H6 H 0 1 N N N 20.660 9.275 12.757 -4.735 1.666 2.264 H6 WWL 24 WWL H7 H7 H 0 1 N N N 20.591 10.721 14.782 -5.150 3.127 0.325 H7 WWL 25 WWL H8 H8 H 0 1 N N N 18.648 10.651 16.305 -4.105 2.618 -1.845 H8 WWL 26 WWL H9 H9 H 0 1 N N N 16.692 9.124 15.806 -2.638 0.654 -2.075 H9 WWL 27 # 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 WWL O11 S10 DOUB N N 1 WWL C18 C17 DOUB Y N 2 WWL C18 C13 SING Y N 3 WWL C17 C16 SING Y N 4 WWL S10 O12 DOUB N N 5 WWL S10 C13 SING N N 6 WWL S10 C7 SING N N 7 WWL C13 C14 DOUB Y N 8 WWL C7 C6 DOUB Y N 9 WWL C7 S8 SING Y N 10 WWL C6 C5 SING Y N 11 WWL C16 C15 DOUB Y N 12 WWL C14 C15 SING Y N 13 WWL S8 C9 SING Y N 14 WWL C5 C9 DOUB Y N 15 WWL C9 S2 SING N N 16 WWL N4 S2 SING N N 17 WWL O3 S2 DOUB N N 18 WWL S2 O1 DOUB N N 19 WWL C5 H1 SING N N 20 WWL C6 H2 SING N N 21 WWL N4 H3 SING N N 22 WWL N4 H4 SING N N 23 WWL C18 H5 SING N N 24 WWL C17 H6 SING N N 25 WWL C16 H7 SING N N 26 WWL C15 H8 SING N N 27 WWL C14 H9 SING N N 28 # 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 WWL SMILES ACDLabs 12.01 "O=S(=O)(c1sc(cc1)S(=O)(=O)N)c2ccccc2" WWL InChI InChI 1.03 "InChI=1S/C10H9NO4S3/c11-18(14,15)10-7-6-9(16-10)17(12,13)8-4-2-1-3-5-8/h1-7H,(H2,11,14,15)" WWL InChIKey InChI 1.03 TZFKMKMXMWYTNS-UHFFFAOYSA-N WWL SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2" WWL SMILES CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2" WWL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)c2ccc(s2)S(=O)(=O)N" WWL SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)c2ccc(s2)S(=O)(=O)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 WWL "SYSTEMATIC NAME" ACDLabs 12.01 "5-(phenylsulfonyl)thiophene-2-sulfonamide" WWL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(phenylsulfonyl)thiophene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WWL "Create component" 2013-07-10 PDBJ WWL "Initial release" 2014-07-02 RCSB #