data_EVI # _chem_comp.id EVI _chem_comp.name 1,3-thiazole-2-sulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H4 N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-03 _chem_comp.pdbx_modified_date 2011-10-14 _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 164.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EVI _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 3S77 _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 EVI S S S 0 1 N N N 31.871 -0.853 13.930 1.393 -0.101 -0.000 S EVI 1 EVI O1 O1 O 0 1 N N N 30.906 -1.887 14.156 1.717 -0.695 -1.250 O1 EVI 2 EVI S1 S1 S 0 1 Y N N 33.582 -3.148 13.243 -1.512 -1.118 0.000 S1 EVI 3 EVI C2 C2 C 0 1 Y N N 33.087 -1.514 13.030 -0.352 0.138 0.000 C2 EVI 4 EVI O2 O2 O 0 1 N N N 31.383 0.285 13.161 1.717 -0.695 1.250 O2 EVI 5 EVI N3 N3 N 0 1 Y N N 33.753 -0.885 12.048 -0.941 1.286 0.000 N3 EVI 6 EVI C4 C4 C 0 1 Y N N 34.675 -1.725 11.461 -2.258 1.286 0.000 C4 EVI 7 EVI C5 C5 C 0 1 Y N N 34.758 -3.018 11.968 -2.813 0.071 0.000 C5 EVI 8 EVI NH NH N 0 1 N N N 32.432 -0.311 15.343 2.093 1.399 -0.000 NH EVI 9 EVI H4 H4 H 0 1 N N N 35.303 -1.395 10.647 -2.842 2.195 0.001 H4 EVI 10 EVI H5 H5 H 0 1 N N N 35.428 -3.796 11.632 -3.871 -0.145 0.000 H5 EVI 11 EVI HNH HNH H 0 1 N N N 31.680 0.084 15.871 1.537 2.194 -0.000 HNH EVI 12 EVI HNHA HNHA H 0 0 N N N 32.835 -1.070 15.854 3.060 1.484 -0.000 HNHA EVI 13 # 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 EVI C2 S SING N N 1 EVI O2 S DOUB N N 2 EVI S O1 DOUB N N 3 EVI S NH SING N N 4 EVI C5 S1 SING Y N 5 EVI C2 S1 SING Y N 6 EVI N3 C2 DOUB Y N 7 EVI C4 N3 SING Y N 8 EVI C4 C5 DOUB Y N 9 EVI C4 H4 SING N N 10 EVI C5 H5 SING N N 11 EVI NH HNH SING N N 12 EVI NH HNHA SING N N 13 # 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 EVI SMILES ACDLabs 12.01 "O=S(=O)(N)c1nccs1" EVI SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1sccn1" EVI SMILES CACTVS 3.370 "N[S](=O)(=O)c1sccn1" EVI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1csc(n1)S(=O)(=O)N" EVI SMILES "OpenEye OEToolkits" 1.7.2 "c1csc(n1)S(=O)(=O)N" EVI InChI InChI 1.03 "InChI=1S/C3H4N2O2S2/c4-9(6,7)3-5-1-2-8-3/h1-2H,(H2,4,6,7)" EVI InChIKey InChI 1.03 WKXVETMYCFRGET-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 EVI "SYSTEMATIC NAME" ACDLabs 12.01 1,3-thiazole-2-sulfonamide EVI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 1,3-thiazole-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 EVI "Create component" 2011-06-03 RCSB EVI "Modify aromatic_flag" 2011-06-04 RCSB EVI "Modify descriptor" 2011-06-04 RCSB #