data_Z3R # _chem_comp.id Z3R _chem_comp.name "4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N2 O2 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-14 _chem_comp.pdbx_modified_date 2014-09-05 _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 296.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z3R _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 4AU8 _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 Z3R C1 C1 C 0 1 Y N N -3.027 28.507 44.090 -5.870 0.605 -0.049 C1 Z3R 1 Z3R C2 C2 C 0 1 Y N N -3.745 27.484 43.463 -5.886 -0.782 -0.018 C2 Z3R 2 Z3R C3 C3 C 0 1 Y N N -4.931 27.003 44.009 -4.701 -1.483 0.011 C3 Z3R 3 Z3R C4 C4 C 0 1 Y N N -5.403 27.538 45.213 -3.486 -0.802 0.009 C4 Z3R 4 Z3R C5 C5 C 0 1 Y N N -4.678 28.549 45.868 -3.461 0.597 -0.022 C5 Z3R 5 Z3R C6 C6 C 0 1 Y N N -3.477 29.045 45.267 -4.692 1.288 -0.051 C6 Z3R 6 Z3R N7 N7 N 0 1 Y N N -5.265 28.916 47.027 -2.213 1.099 -0.019 N7 Z3R 7 Z3R C8 C8 C 0 1 Y N N -6.363 28.312 47.381 -1.227 0.265 0.011 C8 Z3R 8 Z3R S9 S9 S 0 1 Y N N -6.815 27.110 46.198 -1.825 -1.388 0.041 S9 Z3R 9 Z3R C10 C10 C 0 1 Y N N -7.192 28.608 48.578 0.199 0.646 0.018 C10 Z3R 10 Z3R C11 C11 C 0 1 Y N N -8.290 27.818 48.967 1.235 -0.291 0.051 C11 Z3R 11 Z3R C12 C12 C 0 1 Y N N -8.916 28.279 50.054 2.450 0.252 0.052 C12 Z3R 12 Z3R S13 S13 S 0 1 Y N N -8.124 29.696 50.651 2.319 2.004 0.011 S13 Z3R 13 Z3R C14 C14 C 0 1 Y N N -6.960 29.655 49.393 0.614 1.928 -0.012 C14 Z3R 14 Z3R S15 S15 S 0 1 N N N -10.293 27.595 50.922 3.963 -0.650 0.089 S15 Z3R 15 Z3R O16 O16 O 0 1 N N N -9.663 27.118 52.093 4.942 0.230 0.625 O16 Z3R 16 Z3R O17 O17 O 0 1 N N N -11.326 28.586 50.952 3.662 -1.916 0.658 O17 Z3R 17 Z3R N18 N18 N 0 1 N N N -10.796 26.318 50.025 4.402 -0.936 -1.482 N18 Z3R 18 Z3R H1 H1 H 0 1 N N N -2.114 28.874 43.645 -6.802 1.149 -0.076 H1 Z3R 19 Z3R H2 H2 H 0 1 N N N -3.374 27.061 42.541 -6.827 -1.311 -0.016 H2 Z3R 20 Z3R H6 H6 H 0 1 N N N -2.926 29.843 45.741 -4.700 2.368 -0.075 H6 Z3R 21 Z3R H3 H3 H 0 1 N N N -5.483 26.222 43.507 -4.714 -2.563 0.035 H3 Z3R 22 Z3R H11 H11 H 0 1 N N N -8.596 26.927 48.439 1.066 -1.357 0.073 H11 Z3R 23 Z3R H14 H14 H 0 1 N N N -6.156 30.366 49.271 -0.040 2.786 -0.044 H14 Z3R 24 Z3R H181 H181 H 0 0 N N N -11.581 25.886 50.470 3.844 -0.614 -2.208 H181 Z3R 25 Z3R H182 H182 H 0 0 N N N -11.062 26.634 49.114 5.217 -1.425 -1.677 H182 Z3R 26 # 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 Z3R C1 C2 SING Y N 1 Z3R C1 C6 DOUB Y N 2 Z3R C2 C3 DOUB Y N 3 Z3R C3 C4 SING Y N 4 Z3R C4 C5 DOUB Y N 5 Z3R C4 S9 SING Y N 6 Z3R C5 C6 SING Y N 7 Z3R C5 N7 SING Y N 8 Z3R N7 C8 DOUB Y N 9 Z3R C8 S9 SING Y N 10 Z3R C8 C10 SING N N 11 Z3R C10 C11 SING Y N 12 Z3R C10 C14 DOUB Y N 13 Z3R C11 C12 DOUB Y N 14 Z3R C12 S13 SING Y N 15 Z3R C12 S15 SING N N 16 Z3R S13 C14 SING Y N 17 Z3R S15 O16 DOUB N N 18 Z3R S15 O17 DOUB N N 19 Z3R S15 N18 SING N N 20 Z3R C1 H1 SING N N 21 Z3R C2 H2 SING N N 22 Z3R C6 H6 SING N N 23 Z3R C3 H3 SING N N 24 Z3R C11 H11 SING N N 25 Z3R C14 H14 SING N N 26 Z3R N18 H181 SING N N 27 Z3R N18 H182 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 Z3R SMILES ACDLabs 12.01 "O=S(=O)(N)c3scc(c1nc2ccccc2s1)c3" Z3R InChI InChI 1.03 "InChI=1S/C11H8N2O2S3/c12-18(14,15)10-5-7(6-16-10)11-13-8-3-1-2-4-9(8)17-11/h1-6H,(H2,12,14,15)" Z3R InChIKey InChI 1.03 GKGZVFYMXSXLJJ-UHFFFAOYSA-N Z3R SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1scc(c1)c2sc3ccccc3n2" Z3R SMILES CACTVS 3.385 "N[S](=O)(=O)c1scc(c1)c2sc3ccccc3n2" Z3R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)nc(s2)c3cc(sc3)S(=O)(=O)N" Z3R SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)nc(s2)c3cc(sc3)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 Z3R "SYSTEMATIC NAME" ACDLabs 12.01 "4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide" Z3R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(1,3-benzothiazol-2-yl)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 Z3R "Create component" 2012-05-14 EBI Z3R "Initial release" 2013-03-27 RCSB Z3R "Modify descriptor" 2014-09-05 RCSB #