data_JTY # _chem_comp.id JTY _chem_comp.name "5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-24 _chem_comp.pdbx_modified_date 2018-03-09 _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 284.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JTY _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 5MXR _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 JTY C2 C1 C 0 1 Y N N -5.143 -16.763 -5.822 1.171 0.103 0.280 C2 JTY 1 JTY C3 C2 C 0 1 Y N N -6.365 -16.811 -6.413 2.427 0.377 -0.213 C3 JTY 2 JTY N4 N1 N 0 1 Y N N -6.354 -17.640 -7.467 2.821 1.643 -0.042 N4 JTY 3 JTY C5 C3 C 0 1 Y N N -5.208 -18.218 -7.845 2.005 2.440 0.547 C5 JTY 4 JTY C6 C4 C 0 1 N N N -7.523 -16.205 -5.994 3.260 -0.631 -0.868 C6 JTY 5 JTY O11 O1 O 0 1 N N N -2.905 -17.399 -3.706 -0.941 -0.698 2.171 O11 JTY 6 JTY C13 C5 C 0 1 Y N N -1.966 -15.141 -5.229 -2.071 -0.275 -0.083 C13 JTY 7 JTY C14 C6 C 0 1 Y N N -1.935 -15.172 -6.633 -2.289 1.042 0.276 C14 JTY 8 JTY O8 O2 O 0 1 N N N -7.577 -15.463 -4.974 4.483 -0.299 -1.330 O8 JTY 9 JTY O7 O3 O 0 1 N N N -8.620 -16.415 -6.595 2.849 -1.770 -0.996 O7 JTY 10 JTY S1 S1 S 0 1 Y N N -4.048 -17.766 -6.767 0.525 1.588 0.973 S1 JTY 11 JTY N9 N2 N 0 1 N N N -4.829 -16.051 -4.739 0.529 -1.119 0.234 N9 JTY 12 JTY S10 S2 S 0 1 N N N -3.286 -15.967 -4.146 -0.989 -1.281 0.876 S10 JTY 13 JTY O12 O4 O 0 1 N N N -3.375 -15.044 -2.942 -1.381 -2.627 0.644 O12 JTY 14 JTY C18 C7 C 0 1 Y N N -0.947 -14.430 -4.561 -2.707 -0.804 -1.190 C18 JTY 15 JTY C17 C8 C 0 1 Y N N 0.067 -13.779 -5.268 -3.556 -0.014 -1.943 C17 JTY 16 JTY C16 C9 C 0 1 Y N N 0.085 -13.818 -6.670 -3.769 1.305 -1.588 C16 JTY 17 JTY C15 C10 C 0 1 Y N N -0.927 -14.507 -7.349 -3.144 1.830 -0.472 C15 JTY 18 JTY H1 H1 H 0 1 N N N -5.069 -18.863 -8.700 2.197 3.484 0.748 H1 JTY 19 JTY H2 H2 H 0 1 N N N -2.698 -15.716 -7.170 -1.793 1.456 1.142 H2 JTY 20 JTY H3 H3 H 0 1 N N N -8.473 -15.182 -4.833 4.958 -1.031 -1.747 H3 JTY 21 JTY H4 H4 H 0 1 N N N -5.102 -15.110 -4.937 0.967 -1.882 -0.174 H4 JTY 22 JTY H5 H5 H 0 1 N N N -0.951 -14.388 -3.482 -2.540 -1.834 -1.468 H5 JTY 23 JTY H6 H6 H 0 1 N N N 0.839 -13.245 -4.734 -4.052 -0.427 -2.809 H6 JTY 24 JTY H7 H7 H 0 1 N N N 0.871 -13.322 -7.220 -4.432 1.922 -2.176 H7 JTY 25 JTY H8 H8 H 0 1 N N N -0.932 -14.527 -8.429 -3.310 2.861 -0.195 H8 JTY 26 # 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 JTY C5 N4 DOUB Y N 1 JTY C5 S1 SING Y N 2 JTY N4 C3 SING Y N 3 JTY C15 C16 DOUB Y N 4 JTY C15 C14 SING Y N 5 JTY S1 C2 SING Y N 6 JTY C16 C17 SING Y N 7 JTY C14 C13 DOUB Y N 8 JTY O7 C6 DOUB N N 9 JTY C3 C6 SING N N 10 JTY C3 C2 DOUB Y N 11 JTY C6 O8 SING N N 12 JTY C2 N9 SING N N 13 JTY C17 C18 DOUB Y N 14 JTY C13 C18 SING Y N 15 JTY C13 S10 SING N N 16 JTY N9 S10 SING N N 17 JTY S10 O11 DOUB N N 18 JTY S10 O12 DOUB N N 19 JTY C5 H1 SING N N 20 JTY C14 H2 SING N N 21 JTY O8 H3 SING N N 22 JTY N9 H4 SING N N 23 JTY C18 H5 SING N N 24 JTY C17 H6 SING N N 25 JTY C16 H7 SING N N 26 JTY C15 H8 SING N N 27 # 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 JTY InChI InChI 1.03 "InChI=1S/C10H8N2O4S2/c13-10(14)8-9(17-6-11-8)12-18(15,16)7-4-2-1-3-5-7/h1-6,12H,(H,13,14)" JTY InChIKey InChI 1.03 XOXXLROXAKZQOM-UHFFFAOYSA-N JTY SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ncsc1N[S](=O)(=O)c2ccccc2" JTY SMILES CACTVS 3.385 "OC(=O)c1ncsc1N[S](=O)(=O)c2ccccc2" JTY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)Nc2c(ncs2)C(=O)O" JTY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)Nc2c(ncs2)C(=O)O" # 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 JTY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JTY "Create component" 2017-01-24 EBI JTY "Initial release" 2018-03-14 RCSB #