data_NLJ # _chem_comp.id NLJ _chem_comp.name "4-[(2-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 NLJ _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 6P0L _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 NLJ C13 C1 C 0 1 Y N N 25.793 0.623 8.885 0.184 -1.358 0.048 C13 NLJ 1 NLJ C15 C2 C 0 1 Y N N 26.724 -1.526 9.634 1.835 -0.089 -1.133 C15 NLJ 2 NLJ C21 C3 C 0 1 Y N N 26.109 0.124 11.266 2.234 -0.757 1.130 C21 NLJ 3 NLJ C22 C4 C 0 1 Y N N 25.693 0.985 10.233 1.001 -1.381 1.164 C22 NLJ 4 NLJ C01 C5 C 0 1 N N N 20.613 0.369 4.520 -3.373 2.680 2.362 C01 NLJ 5 NLJ C03 C6 C 0 1 Y N N 21.541 0.811 6.754 -3.056 1.308 0.447 C03 NLJ 6 NLJ C05 C7 C 0 1 Y N N 20.123 0.787 8.586 -3.324 2.329 -1.604 C05 NLJ 7 NLJ C06 C8 C 0 1 Y N N 21.202 0.996 9.476 -3.051 1.154 -2.274 C06 NLJ 8 NLJ C07 C9 C 0 1 Y N N 22.489 1.103 8.904 -2.768 0.006 -1.547 C07 NLJ 9 NLJ C08 C10 C 0 1 Y N N 22.678 1.006 7.499 -2.770 0.085 -0.160 C08 NLJ 10 NLJ C14 C11 C 0 1 Y N N 26.311 -0.663 8.590 0.601 -0.712 -1.100 C14 NLJ 11 NLJ C16 C12 C 0 1 Y N N 26.623 -1.147 10.990 2.651 -0.110 -0.018 C16 NLJ 12 NLJ N04 N1 N 0 1 Y N N 20.320 0.706 7.248 -3.320 2.376 -0.285 N04 NLJ 13 NLJ N09 N2 N 0 1 N N N 23.962 1.110 6.914 -2.490 -1.046 0.616 N09 NLJ 14 NLJ O02 O1 O 0 1 N N N 21.750 0.710 5.364 -3.068 1.401 1.802 O02 NLJ 15 NLJ O11 O2 O 0 1 N N N 26.274 1.953 6.625 -1.721 -2.450 -1.262 O11 NLJ 16 NLJ O12 O3 O 0 1 N N N 24.876 3.005 8.239 -1.302 -3.154 1.100 O12 NLJ 17 NLJ O18 O4 O 0 1 N N N 28.264 -2.987 12.034 5.017 0.057 0.936 O18 NLJ 18 NLJ O19 O5 O 0 1 N N N 27.309 -1.483 13.527 4.601 0.755 -1.427 O19 NLJ 19 NLJ S10 S1 S 0 1 N N N 25.234 1.764 7.601 -1.384 -2.160 0.088 S10 NLJ 20 NLJ S17 S2 S 0 1 N N N 27.104 -2.202 12.310 4.222 0.686 -0.059 S17 NLJ 21 NLJ H151 H1 H 0 0 N N N 27.126 -2.497 9.387 2.160 0.417 -2.031 H151 NLJ 22 NLJ H211 H2 H 0 0 N N N 26.030 0.451 12.292 2.871 -0.775 2.002 H211 NLJ 23 NLJ H221 H3 H 0 0 N N N 25.285 1.952 10.488 0.675 -1.886 2.061 H221 NLJ 24 NLJ H012 H4 H 0 0 N N N 20.935 0.329 3.469 -4.366 2.990 2.038 H012 NLJ 25 NLJ H013 H5 H 0 0 N N N 20.216 -0.612 4.819 -3.348 2.615 3.450 H013 NLJ 26 NLJ H011 H6 H 0 0 N N N 19.829 1.133 4.635 -2.636 3.409 2.025 H011 NLJ 27 NLJ H051 H7 H 0 0 N N N 19.122 0.690 8.981 -3.545 3.224 -2.168 H051 NLJ 28 NLJ H061 H8 H 0 0 N N N 21.049 1.070 10.543 -3.058 1.127 -3.354 H061 NLJ 29 NLJ H071 H9 H 0 0 N N N 23.344 1.261 9.545 -2.552 -0.926 -2.048 H071 NLJ 30 NLJ H141 H10 H 0 0 N N N 26.391 -0.987 7.563 -0.036 -0.695 -1.972 H141 NLJ 31 NLJ H091 H11 H 0 0 N N N 24.231 0.172 6.697 -2.944 -1.177 1.463 H091 NLJ 32 NLJ O1 O6 O 0 1 N Y N 25.694 -2.597 12.435 4.012 2.121 0.401 O1 NLJ 33 NLJ H1 H12 H 0 1 N Y N 25.345 -2.271 13.256 4.820 2.652 0.416 H1 NLJ 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 NLJ C01 O02 SING N N 1 NLJ O02 C03 SING N N 2 NLJ O11 S10 DOUB N N 3 NLJ C03 N04 DOUB Y N 4 NLJ C03 C08 SING Y N 5 NLJ N09 C08 SING N N 6 NLJ N09 S10 SING N N 7 NLJ N04 C05 SING Y N 8 NLJ C08 C07 DOUB Y N 9 NLJ S10 O12 DOUB N N 10 NLJ S10 C13 SING N N 11 NLJ C05 C06 DOUB Y N 12 NLJ C14 C13 DOUB Y N 13 NLJ C14 C15 SING Y N 14 NLJ C13 C22 SING Y N 15 NLJ C07 C06 SING Y N 16 NLJ C15 C16 DOUB Y N 17 NLJ C22 C21 DOUB Y N 18 NLJ C16 C21 SING Y N 19 NLJ C16 S17 SING N N 20 NLJ O18 S17 DOUB N N 21 NLJ S17 O19 DOUB N N 22 NLJ C15 H151 SING N N 23 NLJ C21 H211 SING N N 24 NLJ C22 H221 SING N N 25 NLJ C01 H012 SING N N 26 NLJ C01 H013 SING N N 27 NLJ C01 H011 SING N N 28 NLJ C05 H051 SING N N 29 NLJ C06 H061 SING N N 30 NLJ C07 H071 SING N N 31 NLJ C14 H141 SING N N 32 NLJ N09 H091 SING N N 33 NLJ S17 O1 SING N N 34 NLJ 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 NLJ SMILES ACDLabs 12.01 "c1(ccc(cc1)S(=O)(=O)O)S(Nc2c(nccc2)OC)(=O)=O" NLJ InChI InChI 1.03 "InChI=1S/C12H12N2O6S2/c1-20-12-11(3-2-8-13-12)14-21(15,16)9-4-6-10(7-5-9)22(17,18)19/h2-8,14H,1H3,(H,17,18,19)" NLJ InChIKey InChI 1.03 YXYLOWSJBFRQDN-UHFFFAOYSA-N NLJ SMILES_CANONICAL CACTVS 3.385 "COc1ncccc1N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O" NLJ SMILES CACTVS 3.385 "COc1ncccc1N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O" NLJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(cccn1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O" NLJ SMILES "OpenEye OEToolkits" 2.0.7 "COc1c(cccn1)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 NLJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(2-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid" NLJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(2-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 NLJ "Create component" 2019-05-20 RCSB NLJ "Initial release" 2020-03-04 RCSB ##