data_IL5 # _chem_comp.id IL5 _chem_comp.name "3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 N2 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-22 _chem_comp.pdbx_modified_date 2015-03-13 _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 262.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IL5 _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 4XE1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 IL5 C2 C1 C 0 1 Y N N -5.723 3.301 15.407 -0.488 0.641 0.047 C2 IL5 1 IL5 C3 C2 C 0 1 Y N N -5.065 4.335 14.735 0.819 0.242 0.019 C3 IL5 2 IL5 S2 S1 S 0 1 N N N -5.583 5.926 14.193 2.371 1.096 -0.002 S2 IL5 3 IL5 O3 O1 O 0 1 N N N -5.950 6.713 15.343 2.524 1.734 1.258 O3 IL5 4 IL5 O4 O2 O 0 1 N N N -6.602 5.844 13.177 2.475 1.764 -1.251 O4 IL5 5 IL5 N2 N1 N 0 1 N N N -4.172 6.395 13.561 3.415 -0.209 -0.034 N2 IL5 6 IL5 C7 C3 C 0 1 N N N -3.223 5.440 13.690 2.638 -1.301 -0.031 C7 IL5 7 IL5 O5 O3 O 0 1 N N N -2.058 5.571 13.289 3.124 -2.415 -0.051 O5 IL5 8 IL5 C4 C4 C 0 1 Y N N -3.719 4.203 14.377 1.182 -1.111 -0.002 C4 IL5 9 IL5 C5 C5 C 0 1 Y N N -3.023 3.027 14.673 0.146 -2.060 0.007 C5 IL5 10 IL5 C6 C6 C 0 1 Y N N -3.673 1.993 15.354 -1.169 -1.654 0.036 C6 IL5 11 IL5 C1 C7 C 0 1 Y N N -5.017 2.136 15.719 -1.497 -0.311 0.056 C1 IL5 12 IL5 S1 S2 S 0 1 N N N -5.825 0.833 16.575 -3.187 0.189 0.099 S1 IL5 13 IL5 O1 O4 O 0 1 N N N -5.309 0.908 17.907 -3.914 -0.903 0.645 O1 IL5 14 IL5 O2 O5 O 0 1 N N N -7.232 0.989 16.369 -3.205 1.494 0.662 O2 IL5 15 IL5 N1 N2 N 0 1 N N N -5.341 -0.526 15.935 -3.691 0.350 -1.470 N1 IL5 16 IL5 H1 H1 H 0 1 N N N -6.763 3.401 15.681 -0.733 1.692 0.067 H1 IL5 17 IL5 H2 H2 H 0 1 N N N -4.019 7.283 13.127 4.385 -0.181 -0.053 H2 IL5 18 IL5 H3 H3 H 0 1 N N N -1.990 2.918 14.378 0.383 -3.114 -0.008 H3 IL5 19 IL5 H4 H4 H 0 1 N N N -3.139 1.086 15.598 -1.955 -2.395 0.043 H4 IL5 20 IL5 H5 H5 H 0 1 N N N -5.784 -1.291 16.402 -3.075 0.172 -2.198 H5 IL5 21 IL5 H6 H6 H 0 1 N N N -5.583 -0.542 14.965 -4.602 0.621 -1.661 H6 IL5 22 # 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 IL5 O4 S2 DOUB N N 1 IL5 O5 C7 DOUB N N 2 IL5 N2 C7 SING N N 3 IL5 N2 S2 SING N N 4 IL5 C7 C4 SING N N 5 IL5 S2 C3 SING N N 6 IL5 S2 O3 DOUB N N 7 IL5 C4 C5 DOUB Y N 8 IL5 C4 C3 SING Y N 9 IL5 C5 C6 SING Y N 10 IL5 C3 C2 DOUB Y N 11 IL5 C6 C1 DOUB Y N 12 IL5 C2 C1 SING Y N 13 IL5 C1 S1 SING N N 14 IL5 N1 S1 SING N N 15 IL5 O2 S1 DOUB N N 16 IL5 S1 O1 DOUB N N 17 IL5 C2 H1 SING N N 18 IL5 N2 H2 SING N N 19 IL5 C5 H3 SING N N 20 IL5 C6 H4 SING N N 21 IL5 N1 H5 SING N N 22 IL5 N1 H6 SING N N 23 # 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 IL5 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC2=O)N" IL5 InChI InChI 1.03 "InChI=1S/C7H6N2O5S2/c8-15(11,12)4-1-2-5-6(3-4)16(13,14)9-7(5)10/h1-3H,(H,9,10)(H2,8,11,12)" IL5 InChIKey InChI 1.03 CRSHTYPFKXPVRE-UHFFFAOYSA-N IL5 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc2C(=O)N[S](=O)(=O)c2c1" IL5 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc2C(=O)N[S](=O)(=O)c2c1" IL5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1S(=O)(=O)N)S(=O)(=O)NC2=O" IL5 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1S(=O)(=O)N)S(=O)(=O)NC2=O" # 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 IL5 "SYSTEMATIC NAME" ACDLabs 12.01 "3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide" IL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-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 IL5 "Create component" 2014-12-22 EBI IL5 "Initial release" 2015-03-18 RCSB #