data_159 # _chem_comp.id 159 _chem_comp.name "2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 277.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 159 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NME _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 159 O5 O5 O 0 1 N N N 41.766 99.894 23.192 0.482 -2.158 3.576 O5 159 1 159 C12 C12 C 0 1 N N N 42.919 99.472 23.305 -0.319 -1.075 3.571 C12 159 2 159 O4 O4 O 0 1 N N N 43.857 100.200 22.945 -1.092 -0.888 4.489 O4 159 3 159 C8 C8 C 0 1 Y N N 43.147 98.091 23.854 -0.258 -0.118 2.452 C8 159 4 159 C9 C9 C 0 1 Y N N 44.408 97.534 23.876 -1.094 1.006 2.440 C9 159 5 159 C10 C10 C 0 1 Y N N 44.622 96.252 24.374 -1.024 1.904 1.385 C10 159 6 159 C11 C11 C 0 1 Y N N 43.551 95.510 24.856 -0.142 1.682 0.346 C11 159 7 159 O3 O3 O 0 1 N N N 45.422 98.241 23.422 -1.960 1.222 3.461 O3 159 8 159 C7 C7 C 0 1 Y N N 42.075 97.342 24.330 0.629 -0.329 1.394 C7 159 9 159 C6 C6 C 0 1 Y N N 42.268 96.053 24.837 0.682 0.569 0.351 C6 159 10 159 S2 S2 S 0 1 N N N 41.007 95.216 25.388 1.802 0.301 -0.981 S2 159 11 159 O1 O1 O 0 1 N N N 40.158 96.154 26.329 2.011 1.576 -1.572 O1 159 12 159 O2 O2 O 0 1 N N N 41.513 93.924 26.147 2.822 -0.542 -0.465 O2 159 13 159 N1 N1 N 0 1 N N N 40.111 94.728 24.151 1.008 -0.598 -2.122 N1 159 14 159 C5 C5 C 0 1 N N N 40.694 93.778 23.215 -0.213 -0.081 -2.743 C5 159 15 159 C4 C4 C 0 1 N N N 39.866 92.505 23.072 -0.742 -1.100 -3.754 C4 159 16 159 S1 S1 S 0 1 N N N 38.103 92.905 22.893 -2.256 -0.460 -4.522 S1 159 17 159 HO5 HO5 H 0 1 N N N 41.048 99.337 23.468 0.442 -2.787 4.310 HO5 159 18 159 H10 H10 H 0 1 N N N 45.639 95.825 24.387 -1.662 2.774 1.374 H10 159 19 159 H11 H11 H 0 1 N N N 43.719 94.494 25.252 -0.094 2.382 -0.475 H11 159 20 159 HO3 HO3 H 0 1 N N N 46.291 97.857 23.437 -2.790 0.788 3.221 HO3 159 21 159 H7 H7 H 0 1 N N N 41.061 97.775 24.305 1.274 -1.196 1.394 H7 159 22 159 H1 H1 H 0 1 N N N 39.780 95.544 23.636 1.353 -1.468 -2.380 H1 159 23 159 H51 1H5 H 0 1 N N N 41.748 93.540 23.492 -0.966 0.091 -1.974 H51 159 24 159 H52 2H5 H 0 1 N N N 40.871 94.253 22.222 0.006 0.856 -3.254 H52 159 25 159 H41 1H4 H 0 1 N N N 40.046 91.797 23.915 0.010 -1.274 -4.523 H41 159 26 159 H42 2H4 H 0 1 N N N 40.232 91.865 22.236 -0.962 -2.038 -3.243 H42 159 27 159 HS1 HS1 H 0 1 N N N 37.587 92.112 22.804 -2.546 -1.479 -5.351 HS1 159 28 # 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 159 O5 C12 SING N N 1 159 O5 HO5 SING N N 2 159 C12 O4 DOUB N N 3 159 C12 C8 SING N N 4 159 C8 C9 DOUB Y N 5 159 C8 C7 SING Y N 6 159 C9 C10 SING Y N 7 159 C9 O3 SING N N 8 159 C10 C11 DOUB Y N 9 159 C10 H10 SING N N 10 159 C11 C6 SING Y N 11 159 C11 H11 SING N N 12 159 O3 HO3 SING N N 13 159 C7 C6 DOUB Y N 14 159 C7 H7 SING N N 15 159 C6 S2 SING N N 16 159 S2 O1 DOUB N N 17 159 S2 O2 DOUB N N 18 159 S2 N1 SING N N 19 159 N1 C5 SING N N 20 159 N1 H1 SING N N 21 159 C5 C4 SING N N 22 159 C5 H51 SING N N 23 159 C5 H52 SING N N 24 159 C4 S1 SING N N 25 159 C4 H41 SING N N 26 159 C4 H42 SING N N 27 159 S1 HS1 SING N N 28 # 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 159 SMILES ACDLabs 10.04 "O=C(O)c1cc(ccc1O)S(=O)(=O)NCCS" 159 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1cc(ccc1O)[S](=O)(=O)NCCS" 159 SMILES CACTVS 3.341 "OC(=O)c1cc(ccc1O)[S](=O)(=O)NCCS" 159 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1S(=O)(=O)NCCS)C(=O)O)O" 159 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1S(=O)(=O)NCCS)C(=O)O)O" 159 InChI InChI 1.03 "InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)" 159 InChIKey InChI 1.03 UCQUNSCHVXCSCJ-UHFFFAOYSA-N # 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 159 "SYSTEMATIC NAME" ACDLabs 10.04 "2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid" 159 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-hydroxy-5-(2-sulfanylethylsulfamoyl)benzoic 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 159 "Create component" 2003-01-16 RCSB 159 "Modify descriptor" 2011-06-04 RCSB #