data_A1JTL # _chem_comp.id A1JTL _chem_comp.name 2-azanyl-1,3-benzothiazole-6-sulfonamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2025-11-03 _chem_comp.pdbx_modified_date 2026-09-11 _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 229.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1JTL _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 9T4X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1JTL C2 C1 C 0 1 Y N N N N N 179.955 158.094 199.459 3.569 0.065 -0.023 C2 A1JTL 1 A1JTL C5 C2 C 0 1 Y N N N N N 176.738 156.482 199.637 0.487 1.949 -0.008 C5 A1JTL 2 A1JTL C6 C3 C 0 1 Y N N N N N 175.672 156.676 200.492 -0.837 1.589 0.025 C6 A1JTL 3 A1JTL C7 C4 C 0 1 Y N N N N N 175.755 157.633 201.489 -1.205 0.253 0.056 C7 A1JTL 4 A1JTL C12 C5 C 0 1 Y N N N N N 176.901 158.403 201.640 -0.237 -0.728 0.045 C12 A1JTL 5 A1JTL C13 C6 C 0 1 Y N N N N N 177.968 158.214 200.789 1.111 -0.382 0.020 C13 A1JTL 6 A1JTL C4 C7 C 0 1 Y N N N N N 177.900 157.265 199.792 1.496 0.962 -0.011 C4 A1JTL 7 A1JTL N1 N1 N 0 1 N N N N N N 181.158 158.250 198.903 4.949 0.064 -0.044 N1 A1JTL 8 A1JTL N3 N2 N 0 1 Y N N N N N 179.062 157.218 199.040 2.834 1.124 -0.029 N3 A1JTL 9 A1JTL N9 N3 N 0 1 N N N N N N 174.335 156.650 203.609 -3.416 -0.343 -1.471 N9 A1JTL 10 A1JTL O10 O1 O 0 1 N N N N N N 174.645 159.058 203.331 -2.971 -1.492 0.667 O10 A1JTL 11 A1JTL O11 O2 O 0 1 N N N N N N 173.199 157.804 201.778 -3.602 0.926 0.637 O11 A1JTL 12 A1JTL S14 S1 S 0 1 Y N N N N N 179.465 159.061 200.813 2.564 -1.377 0.009 S14 A1JTL 13 A1JTL S8 S2 S 0 1 N N N N N N 174.383 157.872 202.577 -2.909 -0.191 0.098 S8 A1JTL 14 A1JTL H17 H1 H 0 1 N N N N N N 176.682 155.737 198.857 0.759 2.994 -0.032 H17 A1JTL 15 A1JTL H18 H2 H 0 1 N N N N N N 174.776 156.083 200.384 -1.599 2.354 0.027 H18 A1JTL 16 A1JTL H21 H3 H 0 1 N N N N N N 176.956 159.147 202.421 -0.525 -1.769 0.069 H21 A1JTL 17 A1JTL H15 H4 H 0 1 N N N N N N 181.259 157.610 198.141 5.433 -0.776 -0.043 H15 A1JTL 18 A1JTL H16 H5 H 0 1 N N N N N N 181.250 159.187 198.565 5.434 0.904 -0.061 H16 A1JTL 19 A1JTL H19 H6 H 0 1 N N N N N N 173.563 156.770 204.233 -4.126 -0.965 -1.694 H19 A1JTL 20 A1JTL H20 H7 H 0 1 N N N N N N 174.226 155.793 203.106 -3.002 0.191 -2.168 H20 A1JTL 21 # 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 A1JTL N1 C2 SING N N 1 A1JTL N3 C2 DOUB Y N 2 A1JTL N3 C4 SING Y N 3 A1JTL C2 S14 SING Y N 4 A1JTL C5 C4 DOUB Y N 5 A1JTL C5 C6 SING Y N 6 A1JTL C4 C13 SING Y N 7 A1JTL C6 C7 DOUB Y N 8 A1JTL C13 S14 SING Y N 9 A1JTL C13 C12 DOUB Y N 10 A1JTL C7 C12 SING Y N 11 A1JTL C7 S8 SING N N 12 A1JTL O11 S8 DOUB N N 13 A1JTL S8 O10 DOUB N N 14 A1JTL S8 N9 SING N N 15 A1JTL C5 H17 SING N N 16 A1JTL C6 H18 SING N N 17 A1JTL C12 H21 SING N N 18 A1JTL N1 H15 SING N N 19 A1JTL N1 H16 SING N N 20 A1JTL N9 H19 SING N N 21 A1JTL N9 H20 SING N N 22 # 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 A1JTL InChI InChI 1.06 "InChI=1S/C7H7N3O2S2/c8-7-10-5-2-1-4(14(9,11)12)3-6(5)13-7/h1-3H,(H2,8,10)(H2,9,11,12)" A1JTL InChIKey InChI 1.06 CGJUKQLMOOVGOC-UHFFFAOYSA-N A1JTL SMILES_CANONICAL CACTVS 3.385 "Nc1sc2cc(ccc2n1)[S](N)(=O)=O" A1JTL SMILES CACTVS 3.385 "Nc1sc2cc(ccc2n1)[S](N)(=O)=O" A1JTL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1S(=O)(=O)N)sc(n2)N" A1JTL SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1S(=O)(=O)N)sc(n2)N" # _pdbx_chem_comp_identifier.comp_id A1JTL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier 2-azanyl-1,3-benzothiazole-6-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 A1JTL "Create component" 2025-11-03 PDBE A1JTL "Initial release" 2026-09-16 RCSB #