data_NLM # _chem_comp.id NLM _chem_comp.name "4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 Cl N2 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-20 _chem_comp.pdbx_modified_date 2020-02-28 _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 348.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NLM _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 6P0M _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 NLM N12 N1 N 0 1 N N N 23.488 0.809 6.932 -2.375 -0.993 0.256 N12 NLM 1 NLM C13 C1 C 0 1 Y N N 22.243 0.762 7.616 -2.608 0.310 -0.172 C13 NLM 2 NLM C15 C2 C 0 1 Y N N 21.038 0.462 9.576 -2.126 2.022 -1.644 C15 NLM 3 NLM C17 C3 C 0 1 Y N N 19.907 0.916 7.598 -3.764 2.392 0.057 C17 NLM 4 NLM C20 C4 C 0 1 Y N N 26.087 -0.531 8.814 1.086 -1.549 0.815 C20 NLM 5 NLM C21 C5 C 0 1 Y N N 26.525 -1.166 9.954 2.324 -0.965 1.011 C21 NLM 6 NLM C05 C6 C 0 1 Y N N 26.288 -0.685 11.224 2.793 -0.023 0.115 C05 NLM 7 NLM C06 C7 C 0 1 Y N N 25.578 0.478 11.261 2.026 0.335 -0.977 C06 NLM 8 NLM C07 C8 C 0 1 Y N N 25.136 1.126 10.117 0.788 -0.249 -1.173 C07 NLM 9 NLM C08 C9 C 0 1 Y N N 25.364 0.643 8.843 0.318 -1.191 -0.277 C08 NLM 10 NLM C16 C10 C 0 1 Y N N 19.864 0.645 8.943 -3.041 2.856 -1.035 C16 NLM 11 NLM C18 C11 C 0 1 Y N N 21.099 0.942 6.959 -3.543 1.098 0.494 C18 NLM 12 NLM N14 N2 N 0 1 Y N N 22.235 0.474 8.989 -1.935 0.791 -1.206 N14 NLM 13 NLM O03 O1 O 0 1 N N N 27.961 -2.248 12.472 4.341 1.965 -0.322 O03 NLM 14 NLM O10 O2 O 0 1 N N N 25.815 1.583 6.488 -1.231 -3.177 0.161 O10 NLM 15 NLM O11 O3 O 0 1 N N N 24.408 2.795 8.052 -1.542 -1.820 -1.915 O11 NLM 16 NLM S02 S1 S 0 1 N N N 26.793 -1.458 12.657 4.370 0.722 0.366 S02 NLM 17 NLM S09 S2 S 0 1 N N N 24.794 1.544 7.472 -1.260 -1.934 -0.527 S09 NLM 18 NLM CL1 CL1 CL 0 0 N N N 21.219 1.221 5.303 -4.418 0.466 1.853 CL1 NLM 19 NLM O1 O4 O 0 1 N N N 26.749 -0.595 13.774 4.652 0.609 1.754 O1 NLM 20 NLM H121 H1 H 0 0 N N N 23.291 1.230 6.046 -2.862 -1.348 1.015 H121 NLM 21 NLM H151 H2 H 0 0 N N N 21.008 0.292 10.642 -1.559 2.380 -2.490 H151 NLM 22 NLM H171 H3 H 0 0 N N N 18.994 1.107 7.053 -4.486 3.026 0.551 H171 NLM 23 NLM H201 H4 H 0 0 N N N 26.320 -0.971 7.856 0.721 -2.288 1.513 H201 NLM 24 NLM H211 H5 H 0 0 N N N 27.081 -2.086 9.848 2.923 -1.244 1.865 H211 NLM 25 NLM H061 H6 H 0 0 N N N 25.350 0.914 12.222 2.392 1.071 -1.677 H061 NLM 26 NLM H071 H7 H 0 0 N N N 24.589 2.050 10.227 0.188 0.031 -2.027 H071 NLM 27 NLM H161 H8 H 0 0 N N N 18.925 0.581 9.473 -3.193 3.860 -1.403 H161 NLM 28 NLM O2 O5 O 0 1 N Y N 25.673 -2.387 12.897 5.396 -0.143 -0.353 O2 NLM 29 NLM H1 H9 H 0 1 N Y N 25.241 -2.159 13.712 6.305 0.181 -0.278 H1 NLM 30 # # 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 NLM CL1 C18 SING N N 1 NLM O10 S09 DOUB N N 2 NLM N12 S09 SING N N 3 NLM N12 C13 SING N N 4 NLM C18 C17 DOUB Y N 5 NLM C18 C13 SING Y N 6 NLM S09 O11 DOUB N N 7 NLM S09 C08 SING N N 8 NLM C17 C16 SING Y N 9 NLM C13 N14 DOUB Y N 10 NLM C20 C08 DOUB Y N 11 NLM C20 C21 SING Y N 12 NLM C08 C07 SING Y N 13 NLM C16 C15 DOUB Y N 14 NLM N14 C15 SING Y N 15 NLM C21 C05 DOUB Y N 16 NLM C07 C06 DOUB Y N 17 NLM C05 C06 SING Y N 18 NLM C05 S02 SING N N 19 NLM O03 S02 DOUB N N 20 NLM S02 O1 DOUB N N 21 NLM N12 H121 SING N N 22 NLM C15 H151 SING N N 23 NLM C17 H171 SING N N 24 NLM C20 H201 SING N N 25 NLM C21 H211 SING N N 26 NLM C06 H061 SING N N 27 NLM C07 H071 SING N N 28 NLM C16 H161 SING N N 29 NLM S02 O2 SING N N 30 NLM O2 H1 SING N N 31 # # 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 NLM SMILES ACDLabs 12.01 "N(S(c1ccc(cc1)S(=O)(=O)O)(=O)=O)c2ncccc2Cl" NLM InChI InChI 1.03 "InChI=1S/C11H9ClN2O5S2/c12-10-2-1-7-13-11(10)14-20(15,16)8-3-5-9(6-4-8)21(17,18)19/h1-7H,(H,13,14)(H,17,18,19)" NLM InChIKey InChI 1.03 HCEVZVCXFTUKMF-UHFFFAOYSA-N NLM SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ncccc2Cl" NLM SMILES CACTVS 3.385 "O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ncccc2Cl" NLM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O)Cl" NLM SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O)Cl" # # 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 NLM "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid" NLM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3-chloranylpyridin-2-yl)sulfamoyl]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 NLM "Create component" 2019-05-20 RCSB NLM "Modify leaving atom flag" 2019-05-20 RCSB NLM "Initial release" 2020-03-04 RCSB ##