data_NL7 # _chem_comp.id NL7 _chem_comp.name "4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 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 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 344.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NL7 _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 6P0I _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 NL7 C13 C1 C 0 1 Y N N 25.117 1.093 10.108 -0.617 -0.683 1.047 C13 NL7 1 NL7 C15 C2 C 0 1 Y N N 26.360 -0.710 11.113 -2.675 0.036 0.056 C15 NL7 2 NL7 C20 C3 C 0 1 Y N N 26.616 -1.136 9.803 -2.453 -0.808 -1.017 C20 NL7 3 NL7 C21 C4 C 0 1 Y N N 26.138 -0.464 8.682 -1.319 -1.599 -1.051 C21 NL7 4 NL7 C22 C5 C 0 1 Y N N 21.800 0.984 8.428 2.864 0.678 -1.042 C22 NL7 5 NL7 C01 C6 C 0 1 N N N 18.660 1.355 10.251 3.994 4.114 -0.419 C01 NL7 6 NL7 C03 C7 C 0 1 Y N N 20.478 0.921 8.814 3.339 1.828 -0.421 C03 NL7 7 NL7 C04 C8 C 0 1 Y N N 19.602 0.450 7.804 3.645 1.788 0.932 C04 NL7 8 NL7 C06 C9 C 0 1 Y N N 21.296 0.146 6.301 3.033 -0.429 1.078 C06 NL7 9 NL7 C07 C10 C 0 1 Y N N 22.259 0.600 7.168 2.709 -0.471 -0.273 C07 NL7 10 NL7 C12 C11 C 0 1 Y N N 25.364 0.686 8.824 -0.399 -1.532 -0.022 C12 NL7 11 NL7 C14 C12 C 0 1 Y N N 25.600 0.444 11.208 -1.757 0.099 1.087 C14 NL7 12 NL7 N05 N1 N 0 1 Y N N 20.022 0.061 6.588 3.491 0.678 1.627 N05 NL7 13 NL7 N08 N2 N 0 1 N N N 23.592 0.665 6.760 2.224 -1.648 -0.849 N08 NL7 14 NL7 O02 O1 O 0 1 N N N 20.041 1.304 10.017 3.501 2.976 -1.130 O02 NL7 15 NL7 O10 O2 O 0 1 N N N 24.166 2.775 7.988 1.488 -2.674 1.272 O10 NL7 16 NL7 O11 O3 O 0 1 N N N 25.782 1.755 6.549 0.755 -3.630 -0.918 O11 NL7 17 NL7 O17 O4 O 0 1 N N N 26.864 -0.581 13.618 -5.086 0.386 -0.720 O17 NL7 18 NL7 O18 O5 O 0 1 N N N 28.115 -2.174 12.408 -4.359 1.333 1.476 O18 NL7 19 NL7 S09 S1 S 0 1 N N N 24.709 1.571 7.472 1.054 -2.527 -0.073 S09 NL7 20 NL7 S16 S2 S 0 1 N N N 26.900 -1.512 12.571 -4.128 1.031 0.107 S16 NL7 21 NL7 H131 H1 H 0 0 N N N 24.509 1.973 10.258 0.100 -0.634 1.853 H131 NL7 22 NL7 H201 H2 H 0 0 N N N 27.211 -2.026 9.657 -3.170 -0.857 -1.823 H201 NL7 23 NL7 H211 H3 H 0 0 N N N 26.369 -0.836 7.695 -1.148 -2.262 -1.886 H211 NL7 24 NL7 H221 H4 H 0 0 N N N 22.522 1.352 9.142 2.617 0.679 -2.093 H221 NL7 25 NL7 H012 H5 H 0 0 N N N 18.474 1.687 11.283 4.975 3.885 -0.002 H012 NL7 26 NL7 H013 H6 H 0 0 N N N 18.195 2.063 9.549 4.077 4.960 -1.100 H013 NL7 27 NL7 H011 H7 H 0 0 N N N 18.226 0.355 10.104 3.306 4.363 0.389 H011 NL7 28 NL7 H041 H8 H 0 0 N N N 18.545 0.401 8.022 4.015 2.677 1.421 H041 NL7 29 NL7 H061 H9 H 0 0 N N N 21.611 -0.162 5.315 2.921 -1.317 1.681 H061 NL7 30 NL7 H141 H10 H 0 0 N N N 25.382 0.845 12.187 -1.930 0.758 1.925 H141 NL7 31 NL7 H081 H11 H 0 0 N N N 23.935 -0.273 6.806 2.572 -1.950 -1.702 H081 NL7 32 NL7 O1 O6 O 0 1 N N N 25.767 -2.457 12.516 -3.793 2.352 -0.573 O1 NL7 33 NL7 H1 H12 H 0 1 N N N 26.095 -3.338 12.379 -4.530 2.978 -0.599 H1 NL7 34 # # 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 NL7 C06 N05 DOUB Y N 1 NL7 C06 C07 SING Y N 2 NL7 O11 S09 DOUB N N 3 NL7 N05 C04 SING Y N 4 NL7 N08 C07 SING N N 5 NL7 N08 S09 SING N N 6 NL7 C07 C22 DOUB Y N 7 NL7 S09 O10 DOUB N N 8 NL7 S09 C12 SING N N 9 NL7 C04 C03 DOUB Y N 10 NL7 C22 C03 SING Y N 11 NL7 C21 C12 DOUB Y N 12 NL7 C21 C20 SING Y N 13 NL7 C03 O02 SING N N 14 NL7 C12 C13 SING Y N 15 NL7 C20 C15 DOUB Y N 16 NL7 O02 C01 SING N N 17 NL7 C13 C14 DOUB Y N 18 NL7 C15 C14 SING Y N 19 NL7 C15 S16 SING N N 20 NL7 O18 S16 DOUB N N 21 NL7 S16 O17 DOUB N N 22 NL7 C13 H131 SING N N 23 NL7 C20 H201 SING N N 24 NL7 C21 H211 SING N N 25 NL7 C22 H221 SING N N 26 NL7 C01 H012 SING N N 27 NL7 C01 H013 SING N N 28 NL7 C01 H011 SING N N 29 NL7 C04 H041 SING N N 30 NL7 C06 H061 SING N N 31 NL7 C14 H141 SING N N 32 NL7 N08 H081 SING N N 33 NL7 S16 O1 SING N N 34 NL7 O1 H1 SING N N 35 # # 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 NL7 SMILES ACDLabs 12.01 "c1cc(S(=O)(=O)O)ccc1S(Nc2cc(OC)cnc2)(=O)=O" NL7 InChI InChI 1.03 "InChI=1S/C12H12N2O6S2/c1-20-10-6-9(7-13-8-10)14-21(15,16)11-2-4-12(5-3-11)22(17,18)19/h2-8,14H,1H3,(H,17,18,19)" NL7 InChIKey InChI 1.03 PNZGKLKJTVFOSH-UHFFFAOYSA-N NL7 SMILES_CANONICAL CACTVS 3.385 "COc1cncc(N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O)c1" NL7 SMILES CACTVS 3.385 "COc1cncc(N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O)c1" NL7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cnc1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O" NL7 SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(cnc1)NS(=O)(=O)c2ccc(cc2)S(=O)(=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 NL7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid" NL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(5-methoxypyridin-3-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 NL7 "Create component" 2019-05-20 RCSB NL7 "Modify leaving atom flag" 2019-05-20 RCSB NL7 "Initial release" 2020-03-04 RCSB ##