data_NLS # _chem_comp.id NLS _chem_comp.name "4-[(6-fluoropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 F 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 332.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NLS _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 6P0N _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 NLS N12 N1 N 0 1 N N N 23.701 0.997 6.554 2.614 1.272 0.782 N12 NLS 1 NLS C13 C1 C 0 1 Y N N 22.409 0.898 7.131 2.904 -0.083 0.673 C13 NLS 2 NLS C15 C2 C 0 1 Y N N 20.006 0.575 7.044 3.988 -2.044 1.510 C15 NLS 3 NLS C17 C3 C 0 1 Y N N 21.165 0.986 9.034 2.661 -2.070 -0.479 C17 NLS 4 NLS C20 C4 C 0 1 Y N N 25.152 1.125 9.974 -0.275 0.180 -0.978 C20 NLS 5 NLS C21 C5 C 0 1 Y N N 25.584 0.347 11.074 -1.533 -0.383 -0.875 C21 NLS 6 NLS C05 C6 C 0 1 Y N N 26.306 -0.844 10.884 -2.468 0.165 -0.017 C05 NLS 7 NLS C06 C7 C 0 1 Y N N 26.624 -1.227 9.561 -2.145 1.277 0.738 C06 NLS 8 NLS C07 C8 C 0 1 Y N N 26.220 -0.437 8.459 -0.887 1.840 0.636 C07 NLS 9 NLS C08 C9 C 0 1 Y N N 25.455 0.736 8.662 0.050 1.289 -0.218 C08 NLS 10 NLS C14 C10 C 0 1 Y N N 21.236 0.660 6.364 3.707 -0.694 1.630 C14 NLS 11 NLS C16 C11 C 0 1 Y N N 19.947 0.743 8.437 3.456 -2.740 0.434 C16 NLS 12 NLS F18 F1 F 0 1 N N N 21.167 1.174 10.426 2.139 -2.741 -1.528 F18 NLS 13 NLS N19 N2 N 0 1 Y N N 22.381 1.101 8.484 2.409 -0.780 -0.339 N19 NLS 14 NLS O01 O1 O 0 1 N N N 27.971 -2.563 12.001 -4.934 0.474 0.585 O01 NLS 15 NLS O03 O2 O 0 1 N N N 26.900 -0.979 13.412 -4.295 -1.259 -1.099 O03 NLS 16 NLS O10 O3 O 0 1 N N N 26.058 1.841 6.435 1.521 3.362 0.056 O10 NLS 17 NLS O11 O4 O 0 1 N N N 24.443 2.956 7.905 2.163 1.622 -1.619 O11 NLS 18 NLS S02 S1 S 0 1 N N N 26.787 -1.813 12.268 -4.072 -0.553 0.114 S02 NLS 19 NLS S09 S2 S 0 1 N N N 24.955 1.740 7.352 1.654 2.007 -0.350 S09 NLS 20 NLS H121 H1 H 0 0 N N N 24.000 0.061 6.369 2.971 1.787 1.523 H121 NLS 21 NLS H151 H2 H 0 0 N N N 19.100 0.379 6.490 4.612 -2.544 2.237 H151 NLS 22 NLS H201 H3 H 0 0 N N N 24.584 2.027 10.147 0.456 -0.248 -1.648 H201 NLS 23 NLS H211 H4 H 0 0 N N N 25.355 0.674 12.077 -1.785 -1.252 -1.465 H211 NLS 24 NLS H061 H5 H 0 0 N N N 27.183 -2.135 9.389 -2.875 1.706 1.408 H061 NLS 25 NLS H071 H6 H 0 0 N N N 26.497 -0.731 7.457 -0.632 2.706 1.229 H071 NLS 26 NLS H141 H7 H 0 0 N N N 21.287 0.548 5.291 4.106 -0.123 2.455 H141 NLS 27 NLS H161 H8 H 0 0 N N N 19.024 0.686 8.994 3.661 -3.793 0.310 H161 NLS 28 NLS O1 O5 O 0 1 N Y N 25.602 -2.692 12.235 -4.008 -1.600 1.216 O1 NLS 29 NLS H1 H9 H 0 1 N Y N 25.873 -3.582 12.042 -4.845 -2.059 1.371 H1 NLS 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 NLS C14 C15 DOUB Y N 1 NLS C14 C13 SING Y N 2 NLS O10 S09 DOUB N N 3 NLS N12 C13 SING N N 4 NLS N12 S09 SING N N 5 NLS C15 C16 SING Y N 6 NLS C13 N19 DOUB Y N 7 NLS S09 O11 DOUB N N 8 NLS S09 C08 SING N N 9 NLS C16 C17 DOUB Y N 10 NLS C07 C08 DOUB Y N 11 NLS C07 C06 SING Y N 12 NLS N19 C17 SING Y N 13 NLS C08 C20 SING Y N 14 NLS C17 F18 SING N N 15 NLS C06 C05 DOUB Y N 16 NLS C20 C21 DOUB Y N 17 NLS C05 C21 SING Y N 18 NLS C05 S02 SING N N 19 NLS O01 S02 DOUB N N 20 NLS S02 O03 DOUB N N 21 NLS N12 H121 SING N N 22 NLS C15 H151 SING N N 23 NLS C20 H201 SING N N 24 NLS C21 H211 SING N N 25 NLS C06 H061 SING N N 26 NLS C07 H071 SING N N 27 NLS C14 H141 SING N N 28 NLS C16 H161 SING N N 29 NLS S02 O1 SING N N 30 NLS O1 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 NLS SMILES ACDLabs 12.01 "N(c1nc(F)ccc1)S(c2ccc(S(=O)(=O)O)cc2)(=O)=O" NLS InChI InChI 1.03 "InChI=1S/C11H9FN2O5S2/c12-10-2-1-3-11(13-10)14-20(15,16)8-4-6-9(7-5-8)21(17,18)19/h1-7H,(H,13,14)(H,17,18,19)" NLS InChIKey InChI 1.03 FAPGWCMQIRKSPW-UHFFFAOYSA-N NLS SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(F)n2" NLS SMILES CACTVS 3.385 "O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(F)n2" NLS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)F)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O" NLS SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)F)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 NLS "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(6-fluoropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid" NLS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(6-fluoranylpyridin-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 NLS "Create component" 2019-05-20 RCSB NLS "Initial release" 2020-03-04 RCSB ##