data_YTZ # _chem_comp.id YTZ _chem_comp.name "4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C9 H9 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Sulfathiazole _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 255.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YTZ _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 3TYE _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 YTZ O2 O2 O 0 1 N N N -56.058 51.632 136.670 0.722 -1.568 1.569 O2 YTZ 1 YTZ S1 S1 S 0 1 N N N -56.098 52.218 135.359 0.227 -1.730 0.247 S1 YTZ 2 YTZ O1 O1 O 0 1 N N N -57.136 51.560 134.611 -0.206 -2.980 -0.272 O1 YTZ 3 YTZ C4 C4 C 0 1 Y N N -56.401 53.776 135.468 -1.136 -0.626 0.088 C4 YTZ 4 YTZ C3 C3 C 0 1 Y N N -55.727 54.523 136.434 -2.115 -0.870 -0.858 C3 YTZ 5 YTZ C2 C2 C 0 1 Y N N -55.964 55.888 136.529 -3.185 -0.007 -0.986 C2 YTZ 6 YTZ C8 C8 C 0 1 Y N N -57.302 54.374 134.588 -1.228 0.481 0.912 C8 YTZ 7 YTZ C9 C9 C 0 1 Y N N -57.536 55.738 134.689 -2.295 1.348 0.789 C9 YTZ 8 YTZ C1 C1 C 0 1 Y N N -56.867 56.487 135.658 -3.278 1.108 -0.163 C1 YTZ 9 YTZ N1 N1 N 0 1 N N N -57.090 57.817 135.757 -4.359 1.984 -0.289 N1 YTZ 10 YTZ N2 N2 N 0 1 N N N -54.650 52.028 134.646 1.418 -1.189 -0.768 N2 YTZ 11 YTZ C5 C5 C 0 1 Y N N -53.966 52.922 133.848 2.023 0.037 -0.536 C5 YTZ 12 YTZ S2 S2 S 0 1 Y N N -53.216 52.491 132.343 1.644 1.086 0.760 S2 YTZ 13 YTZ C7 C7 C 0 1 Y N N -52.618 54.099 132.070 2.857 2.234 0.200 C7 YTZ 14 YTZ C6 C6 C 0 1 Y N N -53.023 54.871 133.164 3.429 1.731 -0.895 C6 YTZ 15 YTZ N3 N3 N 0 1 Y N N -53.748 54.231 134.142 2.962 0.552 -1.266 N3 YTZ 16 YTZ H1 H1 H 0 1 N N N -55.027 54.044 137.102 -2.042 -1.737 -1.498 H1 YTZ 17 YTZ H2 H2 H 0 1 N N N -55.451 56.479 137.273 -3.949 -0.199 -1.725 H2 YTZ 18 YTZ H3 H3 H 0 1 N N N -57.810 53.785 133.839 -0.464 0.667 1.652 H3 YTZ 19 YTZ H4 H4 H 0 1 N N N -58.234 56.219 134.020 -2.366 2.212 1.434 H4 YTZ 20 YTZ H5 H5 H 0 1 N N N -56.534 58.195 136.497 -4.424 2.761 0.288 H5 YTZ 21 YTZ H6 H6 H 0 1 N N N -56.844 58.261 134.895 -5.044 1.815 -0.955 H6 YTZ 22 YTZ H7 H7 H 0 1 N N N -54.754 51.212 134.078 1.693 -1.729 -1.525 H7 YTZ 23 YTZ H8 H8 H 0 1 N N N -52.044 54.437 131.220 3.096 3.180 0.663 H8 YTZ 24 YTZ H9 H9 H 0 1 N N N -52.778 55.920 133.237 4.210 2.246 -1.434 H9 YTZ 25 # # 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 YTZ C7 S2 SING Y N 1 YTZ C7 C6 DOUB Y N 2 YTZ S2 C5 SING Y N 3 YTZ C6 N3 SING Y N 4 YTZ C5 N3 DOUB Y N 5 YTZ C5 N2 SING N N 6 YTZ C8 C9 DOUB Y N 7 YTZ C8 C4 SING Y N 8 YTZ O1 S1 DOUB N N 9 YTZ N2 S1 SING N N 10 YTZ C9 C1 SING Y N 11 YTZ S1 C4 SING N N 12 YTZ S1 O2 DOUB N N 13 YTZ C4 C3 DOUB Y N 14 YTZ C1 N1 SING N N 15 YTZ C1 C2 DOUB Y N 16 YTZ C3 C2 SING Y N 17 YTZ C3 H1 SING N N 18 YTZ C2 H2 SING N N 19 YTZ C8 H3 SING N N 20 YTZ C9 H4 SING N N 21 YTZ N1 H5 SING N N 22 YTZ N1 H6 SING N N 23 YTZ N2 H7 SING N N 24 YTZ C7 H8 SING N N 25 YTZ C6 H9 SING N N 26 # # 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 YTZ SMILES ACDLabs 12.01 "O=S(=O)(Nc1nccs1)c2ccc(N)cc2" YTZ InChI InChI 1.03 "InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)" YTZ InChIKey InChI 1.03 JNMRHUJNCSQMMB-UHFFFAOYSA-N YTZ SMILES_CANONICAL CACTVS 3.370 "Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2" YTZ SMILES CACTVS 3.370 "Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2" YTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N)S(=O)(=O)Nc2nccs2" YTZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N)S(=O)(=O)Nc2nccs2" # # 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 YTZ "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide" YTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-azanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YTZ "Create component" 2011-10-14 RCSB YTZ "Modify synonyms" 2013-02-26 RCSB YTZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YTZ _pdbx_chem_comp_synonyms.name Sulfathiazole _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##