data_PK6 # _chem_comp.id PK6 _chem_comp.name N-methyl-2-thiophenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 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 2016-11-07 _chem_comp.pdbx_modified_date 2017-12-15 _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 177.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PK6 _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 5MAY _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 PK6 O1 O1 O 0 1 N N N 36.030 -3.647 118.490 -1.558 -1.789 -0.218 O1 PK6 1 PK6 S1 S1 S 0 1 N N N 36.751 -4.788 118.024 -1.226 -0.409 -0.292 S1 PK6 2 PK6 O2 O2 O 0 1 N N N 37.605 -5.402 119.014 -1.508 0.398 -1.427 O2 PK6 3 PK6 N1 N1 N 0 1 N N N 35.722 -5.939 117.559 -1.969 0.320 0.996 N1 PK6 4 PK6 C1 C1 C 0 1 N N N 34.673 -5.500 116.619 -1.796 1.757 1.224 C1 PK6 5 PK6 C2 C2 C 0 1 Y N N 37.662 -4.308 116.716 0.511 -0.299 -0.022 C2 PK6 6 PK6 C3 C3 C 0 1 Y N N 38.705 -5.058 116.133 1.248 -1.205 0.623 C3 PK6 7 PK6 C4 C4 C 0 1 Y N N 39.202 -4.304 115.055 2.596 -0.904 0.711 C4 PK6 8 PK6 C5 C5 C 0 1 Y N N 38.602 -3.038 114.891 2.955 0.246 0.138 C5 PK6 9 PK6 S2 S2 S 0 1 Y N N 37.337 -2.749 116.039 1.541 1.018 -0.569 S2 PK6 10 PK6 H1 H1 H 0 1 N N N 35.274 -6.302 118.376 -2.519 -0.204 1.599 H1 PK6 11 PK6 H2 H2 H 0 1 N N N 34.027 -6.353 116.365 -2.165 2.309 0.360 H2 PK6 12 PK6 H3 H3 H 0 1 N N N 34.068 -4.709 117.088 -2.355 2.054 2.112 H3 PK6 13 PK6 H4 H4 H 0 1 N N N 35.141 -5.109 115.703 -0.738 1.976 1.371 H4 PK6 14 PK6 H5 H5 H 0 1 N N N 39.056 -6.028 116.454 0.825 -2.105 1.044 H5 PK6 15 PK6 H6 H6 H 0 1 N N N 39.983 -4.666 114.403 3.305 -1.551 1.207 H6 PK6 16 PK6 H7 H7 H 0 1 N N N 38.898 -2.327 114.134 3.959 0.641 0.109 H7 PK6 17 # 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 PK6 C5 C4 DOUB Y N 1 PK6 C5 S2 SING Y N 2 PK6 C4 C3 SING Y N 3 PK6 S2 C2 SING Y N 4 PK6 C3 C2 DOUB Y N 5 PK6 C1 N1 SING N N 6 PK6 C2 S1 SING N N 7 PK6 N1 S1 SING N N 8 PK6 S1 O1 DOUB N N 9 PK6 S1 O2 DOUB N N 10 PK6 N1 H1 SING N N 11 PK6 C1 H2 SING N N 12 PK6 C1 H3 SING N N 13 PK6 C1 H4 SING N N 14 PK6 C3 H5 SING N N 15 PK6 C4 H6 SING N N 16 PK6 C5 H7 SING N N 17 # 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 PK6 InChI InChI 1.03 "InChI=1S/C5H7NO2S2/c1-6-10(7,8)5-3-2-4-9-5/h2-4,6H,1H3" PK6 InChIKey InChI 1.03 CTIGHRXLNNYNGU-UHFFFAOYSA-N PK6 SMILES_CANONICAL CACTVS 3.385 "CN[S](=O)(=O)c1sccc1" PK6 SMILES CACTVS 3.385 "CN[S](=O)(=O)c1sccc1" PK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNS(=O)(=O)c1cccs1" PK6 SMILES "OpenEye OEToolkits" 2.0.6 "CNS(=O)(=O)c1cccs1" # 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 PK6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-methylthiophene-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 PK6 "Create component" 2016-11-07 EBI PK6 "Initial release" 2017-12-20 RCSB #