data_NZ9 # _chem_comp.id NZ9 _chem_comp.name "3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-05 _chem_comp.pdbx_modified_date 2014-05-16 _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 247.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZ9 _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 4KZA _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 NZ9 C01 C01 C 0 1 Y N N 53.214 -0.284 22.344 1.011 -2.005 -0.340 C01 NZ9 1 NZ9 C02 C02 C 0 1 Y N N 53.190 0.908 21.725 2.175 -1.955 -0.998 C02 NZ9 2 NZ9 S03 S03 S 0 1 Y N N 51.613 1.580 21.800 2.814 -0.373 -0.990 S03 NZ9 3 NZ9 C04 C04 C 0 1 Y N N 51.094 0.382 22.876 1.447 0.226 -0.062 C04 NZ9 4 NZ9 C05 C05 C 0 1 Y N N 52.021 -0.620 23.114 0.588 -0.808 0.187 C05 NZ9 5 NZ9 S06 S06 S 0 1 N N N 51.920 -1.972 24.100 -0.915 -0.624 1.088 S06 NZ9 6 NZ9 O07 O07 O 0 1 N N N 51.643 -1.627 25.449 -1.550 -1.895 1.075 O07 NZ9 7 NZ9 O08 O08 O 0 1 N N N 53.035 -2.813 23.795 -0.584 0.067 2.284 O08 NZ9 8 NZ9 N09 N09 N 0 1 N N N 50.624 -3.026 23.853 -1.888 0.393 0.215 N09 NZ9 9 NZ9 C10 C10 C 0 1 N N N 50.099 -3.395 22.588 -2.379 -0.016 -1.104 C10 NZ9 10 NZ9 C11 C11 C 0 1 N N N 50.478 -2.557 21.406 -3.788 0.428 -1.502 C11 NZ9 11 NZ9 C12 C12 C 0 1 N N N 51.105 -3.939 21.599 -2.566 1.077 -2.158 C12 NZ9 12 NZ9 C13 C13 C 0 1 N N N 49.612 0.492 23.346 1.259 1.610 0.376 C13 NZ9 13 NZ9 O14 O14 O 0 1 N N N 49.014 1.553 23.238 0.224 1.940 0.924 O14 NZ9 14 NZ9 O15 O15 O 0 1 N N N 49.215 -0.596 23.794 2.233 2.521 0.170 O15 NZ9 15 NZ9 H1 H1 H 0 1 N N N 54.061 -0.950 22.276 0.443 -2.917 -0.235 H1 NZ9 16 NZ9 H2 H2 H 0 1 N N N 54.040 1.375 21.249 2.647 -2.804 -1.471 H2 NZ9 17 NZ9 H3 H3 H 0 1 N N N 49.856 -2.624 24.352 -2.133 1.259 0.576 H3 NZ9 18 NZ9 H4 H4 H 0 1 N N N 49.099 -3.853 22.560 -2.043 -0.994 -1.448 H4 NZ9 19 NZ9 H5 H5 H 0 1 N N N 51.087 -1.652 21.546 -4.379 -0.258 -2.109 H5 NZ9 20 NZ9 H6 H6 H 0 1 N N N 49.754 -2.390 20.595 -4.350 1.025 -0.784 H6 NZ9 21 NZ9 H7 H7 H 0 1 N N N 50.830 -4.769 20.931 -2.325 2.100 -1.870 H7 NZ9 22 NZ9 H8 H8 H 0 1 N N N 52.164 -4.031 21.882 -2.354 0.818 -3.195 H8 NZ9 23 NZ9 H9 H9 H 0 1 N N N 48.310 -0.513 24.072 2.062 3.422 0.476 H9 NZ9 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 NZ9 C11 C12 SING N N 1 NZ9 C11 C10 SING N N 2 NZ9 C12 C10 SING N N 3 NZ9 C02 S03 SING Y N 4 NZ9 C02 C01 DOUB Y N 5 NZ9 S03 C04 SING Y N 6 NZ9 C01 C05 SING Y N 7 NZ9 C10 N09 SING N N 8 NZ9 C04 C05 DOUB Y N 9 NZ9 C04 C13 SING N N 10 NZ9 C05 S06 SING N N 11 NZ9 O14 C13 DOUB N N 12 NZ9 C13 O15 SING N N 13 NZ9 O08 S06 DOUB N N 14 NZ9 N09 S06 SING N N 15 NZ9 S06 O07 DOUB N N 16 NZ9 C01 H1 SING N N 17 NZ9 C02 H2 SING N N 18 NZ9 N09 H3 SING N N 19 NZ9 C10 H4 SING N N 20 NZ9 C11 H5 SING N N 21 NZ9 C11 H6 SING N N 22 NZ9 C12 H7 SING N N 23 NZ9 C12 H8 SING N N 24 NZ9 O15 H9 SING N N 25 # 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 NZ9 SMILES ACDLabs 12.01 "O=S(=O)(c1c(scc1)C(=O)O)NC2CC2" NZ9 InChI InChI 1.03 "InChI=1S/C8H9NO4S2/c10-8(11)7-6(3-4-14-7)15(12,13)9-5-1-2-5/h3-5,9H,1-2H2,(H,10,11)" NZ9 InChIKey InChI 1.03 LMYZTCQLGNOUQX-UHFFFAOYSA-N NZ9 SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1sccc1[S](=O)(=O)NC2CC2" NZ9 SMILES CACTVS 3.370 "OC(=O)c1sccc1[S](=O)(=O)NC2CC2" NZ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1csc(c1S(=O)(=O)NC2CC2)C(=O)O" NZ9 SMILES "OpenEye OEToolkits" 1.7.6 "c1csc(c1S(=O)(=O)NC2CC2)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 NZ9 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid" NZ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(cyclopropylsulfamoyl)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 NZ9 "Create component" 2013-06-05 RCSB NZ9 "Initial release" 2014-05-21 RCSB #