data_JAT # _chem_comp.id JAT _chem_comp.name "4-(2-azanylethyl)benzenesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-13 _chem_comp.pdbx_modified_date 2019-12-20 _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 201.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JAT _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 6QOY _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 JAT C11 C1 C 0 1 N N N -24.717 2.149 -4.993 3.380 0.010 0.654 C11 JAT 1 JAT C01 C2 C 0 1 Y N N -23.295 2.700 -5.181 1.883 0.007 0.478 C01 JAT 2 JAT C02 C3 C 0 1 Y N N -22.376 2.065 -5.994 1.194 1.203 0.397 C02 JAT 3 JAT C03 C4 C 0 1 Y N N -21.097 2.574 -6.163 -0.179 1.199 0.236 C03 JAT 4 JAT C04 C5 C 0 1 Y N N -20.738 3.745 -5.522 -0.863 0.001 0.154 C04 JAT 5 JAT C05 C6 C 0 1 Y N N -21.656 4.389 -4.711 -0.173 -1.195 0.234 C05 JAT 6 JAT C06 C7 C 0 1 Y N N -22.929 3.866 -4.542 1.200 -1.192 0.390 C06 JAT 7 JAT C12 C8 C 0 1 N N N -24.757 0.669 -4.570 4.055 0.020 -0.718 C12 JAT 8 JAT N13 N1 N 0 1 N N N -24.080 0.439 -3.296 5.514 0.023 -0.546 N13 JAT 9 JAT O08 O1 O 0 1 N N N -19.109 5.892 -5.351 -3.071 -1.255 0.442 O08 JAT 10 JAT O09 O2 O 0 1 N N N -18.485 4.273 -7.123 -3.078 1.245 0.445 O09 JAT 11 JAT O10 O3 O 0 1 N N N -18.111 3.676 -4.840 -2.891 -0.002 -1.547 O10 JAT 12 JAT S07 S1 S 0 1 N N N -19.067 4.434 -5.728 -2.613 -0.003 -0.051 S07 JAT 13 JAT H1 H1 H 0 1 N N N -25.221 2.745 -4.218 3.678 0.899 1.212 H1 JAT 14 JAT H2 H2 H 0 1 N N N -25.258 2.253 -5.945 3.683 -0.882 1.202 H2 JAT 15 JAT H3 H3 H 0 1 N N N -22.658 1.157 -6.506 1.728 2.139 0.461 H3 JAT 16 JAT H4 H4 H 0 1 N N N -20.386 2.059 -6.792 -0.718 2.134 0.174 H4 JAT 17 JAT H5 H5 H 0 1 N N N -21.380 5.303 -4.207 -0.707 -2.131 0.170 H5 JAT 18 JAT H6 H6 H 0 1 N N N -23.638 4.375 -3.906 1.739 -2.126 0.449 H6 JAT 19 JAT H7 H7 H 0 1 N N N -25.807 0.357 -4.474 3.757 -0.868 -1.276 H7 JAT 20 JAT H8 H8 H 0 1 N N N -24.264 0.066 -5.347 3.752 0.912 -1.266 H8 JAT 21 JAT H9 H9 H 0 1 N N N -24.131 -0.532 -3.062 5.814 -0.760 0.014 H9 JAT 22 JAT H10 H10 H 0 1 N N N -23.122 0.714 -3.374 5.984 0.029 -1.439 H10 JAT 23 JAT H11 H11 H 0 1 N N N -17.414 3.306 -5.368 -3.832 -0.004 -1.772 H11 JAT 24 # # 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 JAT O09 S07 DOUB N N 1 JAT C03 C02 DOUB Y N 2 JAT C03 C04 SING Y N 3 JAT C02 C01 SING Y N 4 JAT S07 C04 SING N N 5 JAT S07 O08 DOUB N N 6 JAT S07 O10 SING N N 7 JAT C04 C05 DOUB Y N 8 JAT C01 C11 SING N N 9 JAT C01 C06 DOUB Y N 10 JAT C11 C12 SING N N 11 JAT C05 C06 SING Y N 12 JAT C12 N13 SING N N 13 JAT C11 H1 SING N N 14 JAT C11 H2 SING N N 15 JAT C02 H3 SING N N 16 JAT C03 H4 SING N N 17 JAT C05 H5 SING N N 18 JAT C06 H6 SING N N 19 JAT C12 H7 SING N N 20 JAT C12 H8 SING N N 21 JAT N13 H9 SING N N 22 JAT N13 H10 SING N N 23 JAT O10 H11 SING N N 24 # # 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 JAT InChI InChI 1.03 "InChI=1S/C8H11NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)" JAT InChIKey InChI 1.03 RYBFWJVHZIKGQJ-UHFFFAOYSA-N JAT SMILES_CANONICAL CACTVS 3.385 "NCCc1ccc(cc1)[S](O)(=O)=O" JAT SMILES CACTVS 3.385 "NCCc1ccc(cc1)[S](O)(=O)=O" JAT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCN)S(=O)(=O)O" JAT SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCN)S(=O)(=O)O" # _pdbx_chem_comp_identifier.comp_id JAT _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 "4-(2-azanylethyl)benzenesulfonic 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 JAT "Create component" 2019-02-13 RCSB JAT "Initial release" 2019-12-25 RCSB ##