data_S2X # _chem_comp.id S2X _chem_comp.name "2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-09 _chem_comp.pdbx_modified_date 2016-01-08 _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 272.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S2X _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 5A7S _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 S2X O3 O3 O 0 1 N N N -18.278 127.011 58.239 2.594 1.925 1.212 O3 S2X 1 S2X C1 C1 C 0 1 N N N -18.094 127.429 57.080 3.528 1.912 0.438 C1 S2X 2 S2X C C C 0 1 N N N -17.243 128.661 56.760 4.555 3.014 0.479 C S2X 3 S2X N N N 0 1 N N N -18.650 126.821 55.943 3.650 0.909 -0.454 N S2X 4 S2X C2 C2 C 0 1 Y N N -19.316 125.565 55.843 2.750 -0.164 -0.429 C2 S2X 5 S2X C7 C7 C 0 1 Y N N -20.278 125.462 54.825 1.423 0.053 -0.094 C7 S2X 6 S2X C6 C6 C 0 1 Y N N -20.891 124.228 54.608 0.530 -1.016 -0.070 C6 S2X 7 S2X C5 C5 C 0 1 Y N N -20.538 123.081 55.378 0.979 -2.302 -0.385 C5 S2X 8 S2X O2 O2 O 0 1 N N N -21.120 121.895 55.028 0.112 -3.349 -0.364 O2 S2X 9 S2X C4 C4 C 0 1 Y N N -19.596 123.197 56.412 2.307 -2.508 -0.719 C4 S2X 10 S2X C3 C3 C 0 1 Y N N -18.994 124.439 56.646 3.188 -1.444 -0.746 C3 S2X 11 S2X C8 C8 C 0 1 Y N N -21.936 124.213 53.636 -0.891 -0.790 0.289 C8 S2X 12 S2X N1 N1 N 0 1 Y N N -21.995 123.127 52.783 -1.469 -1.563 1.198 N1 S2X 13 S2X C12 C12 C 0 1 Y N N -22.965 123.124 51.869 -2.728 -1.402 1.550 C12 S2X 14 S2X C11 C11 C 0 1 Y N N -23.922 124.162 51.742 -3.506 -0.411 0.982 C11 S2X 15 S2X C10 C10 C 0 1 Y N N -23.802 125.226 52.640 -2.942 0.431 0.016 C10 S2X 16 S2X C9 C9 C 0 1 Y N N -22.821 125.276 53.603 -1.603 0.236 -0.330 C9 S2X 17 S2X C13 C13 C 0 1 N N N -24.678 126.374 52.542 -3.742 1.504 -0.617 C13 S2X 18 S2X O1 O1 O 0 1 N N N -25.857 126.342 52.244 -3.236 2.226 -1.452 O1 S2X 19 S2X O O O 0 1 N N N -24.078 127.583 52.797 -5.030 1.679 -0.266 O S2X 20 S2X HC1 HC1 H 0 1 N N N -16.846 129.085 57.694 4.293 3.726 1.262 HC1 S2X 21 S2X HC2 HC2 H 0 1 N N N -16.408 128.370 56.105 5.536 2.588 0.688 HC2 S2X 22 S2X HC3 HC3 H 0 1 N N N -17.864 129.413 56.250 4.579 3.524 -0.484 HC3 S2X 23 S2X H H H 0 1 N N N -18.568 127.338 55.091 4.361 0.931 -1.113 H S2X 24 S2X H7 H7 H 0 1 N N N -20.538 126.320 54.223 1.082 1.048 0.149 H7 S2X 25 S2X H3 H3 H 0 1 N N N -18.276 124.542 57.447 4.222 -1.609 -1.011 H3 S2X 26 S2X H4 H4 H 0 1 N N N -19.339 122.341 57.018 2.655 -3.501 -0.961 H4 S2X 27 S2X H9 H9 H 0 1 N N N -22.746 126.101 54.296 -1.129 0.867 -1.067 H9 S2X 28 S2X H12 H12 H 0 1 N N N -23.025 122.287 51.189 -3.159 -2.054 2.295 H12 S2X 29 S2X H11 H11 H 0 1 N N N -24.700 124.132 50.993 -4.537 -0.289 1.278 H11 S2X 30 S2X HA HA H 0 1 N N N -24.715 128.280 52.698 -5.512 2.393 -0.707 HA S2X 31 S2X H21 H21 H 0 1 N N N -20.812 121.208 55.607 -0.330 -3.511 -1.209 H21 S2X 32 # 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 S2X O3 C1 DOUB N N 1 S2X C1 C SING N N 2 S2X C1 N SING N N 3 S2X N C2 SING N N 4 S2X C2 C7 SING Y N 5 S2X C2 C3 DOUB Y N 6 S2X C7 C6 DOUB Y N 7 S2X C6 C5 SING Y N 8 S2X C6 C8 SING N N 9 S2X C5 O2 SING N N 10 S2X C5 C4 DOUB Y N 11 S2X C4 C3 SING Y N 12 S2X C8 N1 DOUB Y N 13 S2X C8 C9 SING Y N 14 S2X N1 C12 SING Y N 15 S2X C12 C11 DOUB Y N 16 S2X C11 C10 SING Y N 17 S2X C10 C9 DOUB Y N 18 S2X C10 C13 SING N N 19 S2X C13 O1 DOUB N N 20 S2X C13 O SING N N 21 S2X O2 H21 SING N N 22 S2X C HC1 SING N N 23 S2X C HC2 SING N N 24 S2X C HC3 SING N N 25 S2X N H SING N N 26 S2X C7 H7 SING N N 27 S2X C3 H3 SING N N 28 S2X C4 H4 SING N N 29 S2X C9 H9 SING N N 30 S2X C12 H12 SING N N 31 S2X C11 H11 SING N N 32 S2X O HA SING N N 33 # 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 S2X InChI InChI 1.03 "InChI=1S/C14H12N2O4/c1-8(17)16-10-2-3-13(18)11(7-10)12-6-9(14(19)20)4-5-15-12/h2-7,18H,1H3,(H,16,17)(H,19,20)" S2X InChIKey InChI 1.03 KWHVUGFDWSYWJF-UHFFFAOYSA-N S2X SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O" S2X SMILES CACTVS 3.385 "CC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O" S2X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O" S2X SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=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 S2X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-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 S2X "Create component" 2015-07-09 EBI S2X "Initial release" 2016-01-13 RCSB #