data_NLV # _chem_comp.id NLV _chem_comp.name "4-[(6-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 NLV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6P0K _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 NLV N12 N1 N 0 1 N N N 23.741 0.958 6.474 2.434 1.689 0.684 N12 NLV 1 NLV C13 C1 C 0 1 Y N N 22.380 0.953 6.858 2.815 0.356 0.783 C13 NLV 2 NLV C15 C2 C 0 1 Y N N 20.066 0.744 6.504 4.020 -1.377 1.909 C15 NLV 3 NLV C17 C3 C 0 1 Y N N 20.910 1.114 8.601 2.715 -1.795 -0.050 C17 NLV 4 NLV C20 C4 C 0 1 Y N N 26.220 -0.413 8.570 -1.095 1.991 0.459 C20 NLV 5 NLV C21 C5 C 0 1 Y N N 26.605 -1.156 9.641 -2.313 1.366 0.649 C21 NLV 6 NLV C05 C6 C 0 1 Y N N 26.284 -0.799 10.949 -2.553 0.130 0.079 C05 NLV 7 NLV C06 C7 C 0 1 Y N N 25.556 0.367 11.009 -1.574 -0.481 -0.683 C06 NLV 8 NLV C07 C8 C 0 1 Y N N 25.162 1.106 9.920 -0.356 0.143 -0.873 C07 NLV 9 NLV C08 C9 C 0 1 Y N N 25.483 0.726 8.613 -0.116 1.380 -0.302 C08 NLV 10 NLV C14 C10 C 0 1 Y N N 21.310 0.738 6.011 3.649 -0.047 1.821 C14 NLV 11 NLV C16 C11 C 0 1 Y N N 19.794 0.923 7.823 3.544 -2.263 0.952 C16 NLV 12 NLV N19 N2 N 0 1 Y N N 22.174 1.139 8.218 2.377 -0.520 -0.108 N19 NLV 13 NLV O01 O1 O 0 1 N N N 26.804 -0.915 13.482 -3.878 -2.057 0.128 O01 NLV 14 NLV O03 O2 O 0 1 N N N 27.761 -2.619 12.068 -4.649 -0.129 1.519 O03 NLV 15 NLV O10 O3 O 0 1 N N N 26.092 1.751 6.399 1.210 3.565 -0.351 O10 NLV 16 NLV O11 O4 O 0 1 N N N 24.469 2.927 7.850 1.982 1.637 -1.741 O11 NLV 17 NLV S1 S1 S 0 1 N N N 26.726 -1.704 12.329 -4.105 -0.667 0.322 S1 NLV 18 NLV S09 S2 S 0 1 N N N 24.964 1.743 7.265 1.437 2.176 -0.545 S09 NLV 19 NLV CL1 CL1 CL 0 0 N N N 20.680 1.377 10.282 2.116 -2.896 -1.251 CL1 NLV 20 NLV H121 H1 H 0 0 N N N 24.013 -0.004 6.456 2.749 2.333 1.337 H121 NLV 21 NLV H151 H2 H 0 0 N N N 19.241 0.600 5.822 4.670 -1.718 2.702 H151 NLV 22 NLV H201 H3 H 0 0 N N N 26.529 -0.761 7.595 -0.910 2.958 0.901 H201 NLV 23 NLV H211 H4 H 0 0 N N N 27.180 -2.055 9.472 -3.078 1.843 1.244 H211 NLV 24 NLV H061 H5 H 0 0 N N N 25.273 0.729 11.986 -1.761 -1.447 -1.128 H061 NLV 25 NLV H071 H6 H 0 0 N N N 24.588 2.007 10.078 0.409 -0.334 -1.468 H071 NLV 26 NLV H141 H7 H 0 0 N N N 21.476 0.566 4.958 4.001 0.668 2.549 H141 NLV 27 NLV H161 H8 H 0 0 N N N 18.791 0.916 8.224 3.819 -3.307 0.990 H161 NLV 28 NLV O2 O5 O 0 1 N Y N ? ? ? -5.023 -0.221 -0.806 O2 NLV 29 NLV H1 H9 H 0 1 N Y N ? ? ? -5.910 -0.604 -0.767 H1 NLV 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 NLV C14 C15 DOUB Y N 1 NLV C14 C13 SING Y N 2 NLV O10 S09 DOUB N N 3 NLV N12 C13 SING N N 4 NLV N12 S09 SING N N 5 NLV C15 C16 SING Y N 6 NLV C13 N19 DOUB Y N 7 NLV S09 O11 DOUB N N 8 NLV S09 C08 SING N N 9 NLV C16 C17 DOUB Y N 10 NLV N19 C17 SING Y N 11 NLV C20 C08 DOUB Y N 12 NLV C20 C21 SING Y N 13 NLV C17 CL1 SING N N 14 NLV C08 C07 SING Y N 15 NLV C21 C05 DOUB Y N 16 NLV C07 C06 DOUB Y N 17 NLV C05 C06 SING Y N 18 NLV C05 S1 SING N N 19 NLV O03 S1 DOUB N N 20 NLV S1 O01 DOUB N N 21 NLV N12 H121 SING N N 22 NLV C15 H151 SING N N 23 NLV C20 H201 SING N N 24 NLV C21 H211 SING N N 25 NLV C06 H061 SING N N 26 NLV C07 H071 SING N N 27 NLV C14 H141 SING N N 28 NLV C16 H161 SING N N 29 NLV S1 O2 SING N N 30 NLV 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 NLV SMILES ACDLabs 12.01 "N(c1nc(Cl)ccc1)S(c2ccc(cc2)S(=O)(=O)O)(=O)=O" NLV InChI InChI 1.03 "InChI=1S/C11H9ClN2O5S2/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)" NLV InChIKey InChI 1.03 AOXDXPJHIZMZOS-UHFFFAOYSA-N NLV SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)n2" NLV SMILES CACTVS 3.385 "O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)n2" NLV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)Cl)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O" NLV SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)Cl)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 NLV "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid" NLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(6-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 NLV "Create component" 2019-05-20 RCSB NLV "Initial release" 2020-03-04 RCSB ##