data_8K2 # _chem_comp.id 8K2 _chem_comp.name 5-chloranylthiophene-2-sulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 Cl N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2018-02-23 _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 197.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8K2 _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 5N3T _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 8K2 C2 C1 C 0 1 Y N N 33.289 20.467 -15.345 -1.503 1.417 0.013 C2 8K2 1 8K2 CL CL1 CL 0 0 N N N 32.036 18.044 -15.533 -3.744 -0.146 0.045 CL 8K2 2 8K2 C3 C2 C 0 1 Y N N 32.192 19.733 -15.638 -2.043 0.196 0.008 C3 8K2 3 8K2 C1 C3 C 0 1 Y N N 33.062 21.801 -15.545 -0.119 1.442 -0.021 C1 8K2 4 8K2 S1 S1 S 0 1 Y N N 30.856 20.665 -16.148 -0.766 -1.013 -0.041 S1 8K2 5 8K2 C C4 C 0 1 Y N N 31.818 22.075 -15.980 0.465 0.243 -0.053 C 8K2 6 8K2 S S2 S 0 1 N N N 31.541 23.746 -16.393 2.203 -0.040 -0.099 S 8K2 7 8K2 O O1 O 0 1 N N N 30.439 23.864 -17.294 2.385 -1.329 -0.667 O 8K2 8 8K2 O1 O2 O 0 1 N N N 31.685 24.604 -15.262 2.787 1.138 -0.641 O1 8K2 9 8K2 N N1 N 0 1 N N N 32.879 23.811 -17.266 2.726 -0.141 1.469 N 8K2 10 8K2 H3 H1 H 0 1 N N N 34.224 20.053 -14.998 -2.100 2.316 0.036 H3 8K2 11 8K2 H2 H2 H 0 1 N N N 33.809 22.561 -15.371 0.446 2.362 -0.022 H2 8K2 12 8K2 H1 H7 H 0 1 N N N 32.981 24.727 -17.653 2.093 -0.046 2.198 H1 8K2 13 8K2 H H8 H 0 1 N N N 33.666 23.606 -16.685 3.664 -0.296 1.658 H 8K2 14 # 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 8K2 C2 C3 DOUB Y N 1 8K2 C2 C1 SING Y N 2 8K2 CL C3 SING N N 3 8K2 C3 S1 SING Y N 4 8K2 C1 C DOUB Y N 5 8K2 S1 C SING Y N 6 8K2 C S SING N N 7 8K2 S O DOUB N N 8 8K2 S O1 DOUB N N 9 8K2 S N SING N N 10 8K2 C2 H3 SING N N 11 8K2 C1 H2 SING N N 12 8K2 N H1 SING N N 13 8K2 N H SING N N 14 # 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 8K2 InChI InChI 1.03 "InChI=1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)" 8K2 InChIKey InChI 1.03 RKLQLYBJAZBSEU-UHFFFAOYSA-N 8K2 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1sc(Cl)cc1" 8K2 SMILES CACTVS 3.385 "N[S](=O)(=O)c1sc(Cl)cc1" 8K2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1S(=O)(=O)N)Cl" 8K2 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1S(=O)(=O)N)Cl" # 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 8K2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 5-chloranylthiophene-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 8K2 "Create component" 2017-02-09 EBI 8K2 "Initial release" 2018-02-28 RCSB #