data_NST # _chem_comp.id NST _chem_comp.name "3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N2 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-27 _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 328.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NST _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 1XGI _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 NST N1 N1 N 0 1 N N N 79.386 4.262 31.113 -0.009 1.138 1.350 N1 NST 1 NST C2 C2 C 0 1 Y N N 80.640 4.590 31.662 1.162 1.065 0.591 C2 NST 2 NST C3 C3 C 0 1 Y N N 80.856 4.543 33.092 1.481 2.084 -0.297 C3 NST 3 NST C4 C4 C 0 1 Y N N 81.700 4.956 30.772 2.011 -0.026 0.727 C4 NST 4 NST C5 C5 C 0 1 Y N N 82.157 4.873 33.622 2.639 2.008 -1.045 C5 NST 5 NST C6 C6 C 0 1 Y N N 83.001 5.282 31.292 3.165 -0.098 -0.029 C6 NST 6 NST C7 C7 C 0 1 Y N N 83.226 5.238 32.723 3.480 0.918 -0.912 C7 NST 7 NST N2 N2 N 1 1 N N N 84.018 5.623 30.434 4.068 -1.263 0.110 N2 NST 8 NST S13 S13 S 0 1 N N N 78.255 5.497 30.671 -1.434 1.582 0.632 S13 NST 9 NST C15 C15 C 0 1 Y N N 78.657 6.353 29.076 -1.823 0.353 -0.569 C15 NST 10 NST O16 O16 O 0 1 N N N 76.968 4.851 30.513 -1.145 2.763 -0.103 O16 NST 11 NST O17 O17 O 0 1 N N N 78.173 6.457 31.723 -2.427 1.463 1.641 O17 NST 12 NST C18 C18 C 0 1 Y N N 78.841 5.761 27.811 -2.092 -0.958 -0.204 C18 NST 13 NST C19 C19 C 0 1 Y N N 78.835 7.746 28.926 -1.863 0.648 -1.909 C19 NST 14 NST S20 S20 S 0 1 Y N N 79.137 6.823 26.868 -2.406 -1.722 -1.785 S20 NST 15 NST C21 C21 C 0 1 N N N 78.746 4.295 27.483 -2.117 -1.557 1.132 C21 NST 16 NST C22 C22 C 0 1 Y N N 79.130 8.034 27.585 -2.169 -0.335 -2.796 C22 NST 17 NST O23 O23 O 0 1 N N N 78.475 3.387 28.425 -2.506 -2.838 1.290 O23 NST 18 NST O24 O24 O 0 1 N N N 78.928 3.928 26.335 -1.786 -0.898 2.100 O24 NST 19 NST O1 O1 O -1 1 N N N 83.826 5.660 29.224 5.088 -1.325 -0.553 O1 NST 20 NST O2 O2 O 0 1 N N N 85.126 5.889 30.869 3.791 -2.159 0.887 O2 NST 21 NST HN1 HN1 H 0 1 N N N 78.918 3.618 31.752 0.013 0.930 2.297 HN1 NST 22 NST H3 H3 H 0 1 N N N 80.035 4.258 33.772 0.825 2.935 -0.402 H3 NST 23 NST H4 H4 H 0 1 N N N 81.514 4.986 29.685 1.766 -0.820 1.416 H4 NST 24 NST H5 H5 H 0 1 N N N 82.333 4.846 34.710 2.888 2.800 -1.736 H5 NST 25 NST H7 H7 H 0 1 N N N 84.220 5.484 33.131 4.385 0.861 -1.499 H7 NST 26 NST H19 H19 H 0 1 N N N 78.755 8.494 29.732 -1.658 1.651 -2.253 H19 NST 27 NST H22 H22 H 0 1 N N N 79.322 9.036 27.167 -2.245 -0.268 -3.872 H22 NST 28 NST H23 H23 H 0 1 N N N 78.415 2.461 28.218 -2.523 -3.234 2.172 H23 NST 29 # 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 NST N1 C2 SING N N 1 NST N1 S13 SING N N 2 NST N1 HN1 SING N N 3 NST C2 C3 DOUB Y N 4 NST C2 C4 SING Y N 5 NST C3 C5 SING Y N 6 NST C3 H3 SING N N 7 NST C4 C6 DOUB Y N 8 NST C4 H4 SING N N 9 NST C5 C7 DOUB Y N 10 NST C5 H5 SING N N 11 NST C6 C7 SING Y N 12 NST C6 N2 SING N N 13 NST C7 H7 SING N N 14 NST N2 O1 SING N N 15 NST N2 O2 DOUB N N 16 NST S13 C15 SING N N 17 NST S13 O16 DOUB N N 18 NST S13 O17 DOUB N N 19 NST C15 C18 DOUB Y N 20 NST C15 C19 SING Y N 21 NST C18 S20 SING Y N 22 NST C18 C21 SING N N 23 NST C19 C22 DOUB Y N 24 NST C19 H19 SING N N 25 NST S20 C22 SING Y N 26 NST C21 O23 SING N N 27 NST C21 O24 DOUB N N 28 NST C22 H22 SING N N 29 NST O23 H23 SING N N 30 # 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 NST SMILES ACDLabs 10.04 "O=C(O)c1sccc1S(=O)(=O)Nc2cccc([N+]([O-])=O)c2" NST SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1sccc1[S](=O)(=O)Nc2cccc(c2)[N+]([O-])=O" NST SMILES CACTVS 3.341 "OC(=O)c1sccc1[S](=O)(=O)Nc2cccc(c2)[N+]([O-])=O" NST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)[N+](=O)[O-])NS(=O)(=O)c2ccsc2C(=O)O" NST SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)[N+](=O)[O-])NS(=O)(=O)c2ccsc2C(=O)O" NST InChI InChI 1.03 "InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)" NST InChIKey InChI 1.03 CITCNTPVKZFUAJ-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 NST "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid" NST "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(3-nitrophenyl)sulfamoyl]thiophene-2-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 NST "Create component" 2004-09-27 RCSB NST "Modify descriptor" 2011-06-04 RCSB #