data_U8K # _chem_comp.id U8K _chem_comp.name "3-(phenylsulfonylamino)pyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-24 _chem_comp.pdbx_modified_date 2018-02-23 _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 278.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U8K _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 5MXQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 U8K C1 C1 C 0 1 Y N N -27.494 -22.345 -6.424 2.253 0.157 0.248 C1 U8K 1 U8K C2 C2 C 0 1 Y N N -28.816 -22.542 -5.985 1.249 -0.508 -0.470 C2 U8K 2 U8K C3 C3 C 0 1 Y N N -29.887 -21.994 -6.723 1.095 -1.884 -0.294 C3 U8K 3 U8K C5 C4 C 0 1 Y N N -28.424 -21.012 -8.250 2.906 -1.807 1.268 C5 U8K 4 U8K C7 C5 C 0 1 N N N -26.341 -22.910 -5.820 2.434 1.612 0.078 C7 U8K 5 U8K O9 O1 O 0 1 N N N -26.386 -23.706 -4.856 3.397 2.256 0.766 O9 U8K 6 U8K N10 N1 N 0 1 N N N -29.007 -23.268 -4.881 0.422 0.189 -1.340 N10 U8K 7 U8K C14 C6 C 0 1 Y N N -30.913 -21.968 -3.122 -1.954 0.035 0.040 C14 U8K 8 U8K O8 O2 O 0 1 N N N -25.229 -22.782 -6.388 1.714 2.230 -0.682 O8 U8K 9 U8K N6 N2 N 0 1 Y N N -27.380 -21.560 -7.512 3.038 -0.513 1.084 N6 U8K 10 U8K C4 C7 C 0 1 Y N N -29.741 -21.231 -7.849 1.942 -2.534 0.583 C4 U8K 11 U8K S11 S1 S 0 1 N N N -30.623 -23.269 -4.233 -1.164 -0.254 -1.508 S11 U8K 12 U8K O13 O3 O 0 1 N N N -31.732 -23.374 -5.272 -1.741 0.662 -2.430 O13 U8K 13 U8K O12 O4 O 0 1 N N N -30.623 -24.525 -3.422 -1.169 -1.661 -1.705 O12 U8K 14 U8K C19 C8 C 0 1 Y N N -32.100 -21.197 -3.223 -1.985 -0.962 0.997 C19 U8K 15 U8K C18 C9 C 0 1 Y N N -32.386 -20.160 -2.314 -2.599 -0.734 2.214 C18 U8K 16 U8K C17 C10 C 0 1 Y N N -31.435 -19.913 -1.312 -3.182 0.492 2.474 C17 U8K 17 U8K C16 C11 C 0 1 Y N N -30.259 -20.687 -1.197 -3.151 1.490 1.518 C16 U8K 18 U8K C15 C12 C 0 1 Y N N -29.986 -21.726 -2.105 -2.537 1.261 0.301 C15 U8K 19 U8K H1 H1 H 0 1 N N N -30.890 -22.190 -6.375 0.332 -2.428 -0.831 H1 U8K 20 U8K H2 H2 H 0 1 N N N -28.215 -20.420 -9.129 3.568 -2.316 1.953 H2 U8K 21 U8K H3 H3 H 0 1 N N N -25.527 -24.089 -4.721 3.478 3.209 0.622 H3 U8K 22 U8K H4 H4 H 0 1 N N N -28.762 -24.214 -5.092 0.774 0.936 -1.849 H4 U8K 23 U8K H5 H5 H 0 1 N N N -30.585 -20.827 -8.388 1.846 -3.598 0.745 H5 U8K 24 U8K H6 H6 H 0 1 N N N -32.801 -21.411 -4.016 -1.529 -1.920 0.793 H6 U8K 25 U8K H7 H7 H 0 1 N N N -33.295 -19.582 -2.385 -2.624 -1.514 2.961 H7 U8K 26 U8K H8 H8 H 0 1 N N N -31.607 -19.110 -0.610 -3.663 0.670 3.425 H8 U8K 27 U8K H9 H9 H 0 1 N N N -29.560 -20.478 -0.401 -3.606 2.447 1.722 H9 U8K 28 U8K H10 H10 H 0 1 N N N -29.087 -22.319 -2.019 -2.509 2.042 -0.445 H10 U8K 29 # 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 U8K C5 C4 DOUB Y N 1 U8K C5 N6 SING Y N 2 U8K C4 C3 SING Y N 3 U8K N6 C1 DOUB Y N 4 U8K C3 C2 DOUB Y N 5 U8K C1 C2 SING Y N 6 U8K C1 C7 SING N N 7 U8K O8 C7 DOUB N N 8 U8K C2 N10 SING N N 9 U8K C7 O9 SING N N 10 U8K O13 S11 DOUB N N 11 U8K N10 S11 SING N N 12 U8K S11 O12 DOUB N N 13 U8K S11 C14 SING N N 14 U8K C19 C14 DOUB Y N 15 U8K C19 C18 SING Y N 16 U8K C14 C15 SING Y N 17 U8K C18 C17 DOUB Y N 18 U8K C15 C16 DOUB Y N 19 U8K C17 C16 SING Y N 20 U8K C3 H1 SING N N 21 U8K C5 H2 SING N N 22 U8K O9 H3 SING N N 23 U8K N10 H4 SING N N 24 U8K C4 H5 SING N N 25 U8K C19 H6 SING N N 26 U8K C18 H7 SING N N 27 U8K C17 H8 SING N N 28 U8K C16 H9 SING N N 29 U8K C15 H10 SING N N 30 # 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 U8K InChI InChI 1.03 "InChI=1S/C12H10N2O4S/c15-12(16)11-10(7-4-8-13-11)14-19(17,18)9-5-2-1-3-6-9/h1-8,14H,(H,15,16)" U8K InChIKey InChI 1.03 HOBWUTFQJLTDSS-UHFFFAOYSA-N U8K SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ncccc1N[S](=O)(=O)c2ccccc2" U8K SMILES CACTVS 3.385 "OC(=O)c1ncccc1N[S](=O)(=O)c2ccccc2" U8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)Nc2cccnc2C(=O)O" U8K SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)Nc2cccnc2C(=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 U8K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(phenylsulfonylamino)pyridine-2-carboxylic 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 U8K "Create component" 2017-01-24 EBI U8K "Initial release" 2018-02-28 RCSB #