data_ST1 # _chem_comp.id ST1 _chem_comp.name "4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 240.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ST1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1IVD _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 ST1 "C'" "C'" C 0 1 N N N 48.683 23.171 -20.378 -0.275 0.156 -0.190 "C'" ST1 1 ST1 "O1'" "O1'" O 0 1 N N N 49.315 24.136 -20.886 -0.340 0.230 -1.421 "O1'" ST1 2 ST1 "O2'" "O2'" O 0 1 N N N 48.768 22.878 -19.166 -1.245 0.664 0.618 "O2'" ST1 3 ST1 C1 C1 C 0 1 Y N N 47.829 22.408 -21.190 0.807 -0.463 0.561 C1 ST1 4 ST1 C2 C2 C 0 1 Y N N 47.256 21.223 -20.719 0.764 -0.484 1.955 C2 ST1 5 ST1 C3 C3 C 0 1 Y N N 46.371 20.483 -21.503 1.800 -1.079 2.676 C3 ST1 6 ST1 O3 O3 O 0 1 N N N 45.738 19.378 -20.971 1.736 -1.088 4.038 O3 ST1 7 ST1 C4 C4 C 0 1 Y N N 46.057 20.920 -22.796 2.878 -1.652 2.002 C4 ST1 8 ST1 N4 N4 N 0 1 N N N 45.178 20.213 -23.609 3.912 -2.246 2.737 N4 ST1 9 ST1 "C4'" "C4'" C 0 1 N N N 45.783 19.145 -24.136 4.014 -3.576 3.157 "C4'" ST1 10 ST1 "O4'" "O4'" O 0 1 N N N 46.427 19.221 -25.185 3.215 -4.486 2.960 "O4'" ST1 11 ST1 CM4 CM4 C 0 1 N N N 45.655 17.796 -23.449 5.287 -3.819 3.928 CM4 ST1 12 ST1 C5 C5 C 0 1 Y N N 46.623 22.086 -23.274 2.921 -1.631 0.608 C5 ST1 13 ST1 N5 N5 N 1 1 N N N 46.378 22.462 -24.554 4.009 -2.208 -0.106 N5 ST1 14 ST1 ON1 ON1 O 0 1 N N N 45.275 22.949 -24.667 4.940 -2.742 0.540 ON1 ST1 15 ST1 ON2 ON2 O -1 1 N N N 47.317 22.208 -25.256 4.001 -2.164 -1.358 ON2 ST1 16 ST1 C6 C6 C 0 1 Y N N 47.505 22.831 -22.477 1.885 -1.036 -0.112 C6 ST1 17 ST1 "HO2'" "'HO2" H 0 0 N N N 48.291 22.150 -18.783 -1.980 1.083 0.121 "HO2'" ST1 18 ST1 H2 H2 H 0 1 N N N 47.507 20.864 -19.706 -0.076 -0.038 2.484 H2 ST1 19 ST1 HO3 HO3 H 0 1 N N N 45.042 19.081 -21.557 1.039 -0.488 4.344 HO3 ST1 20 ST1 HN4 HN4 H 0 1 N N N 44.267 20.487 -23.819 4.689 -1.633 2.998 HN4 ST1 21 ST1 HM41 1HM4 H 0 0 N N N 46.160 16.904 -23.888 6.151 -3.629 3.284 HM41 ST1 22 ST1 HM42 2HM4 H 0 0 N N N 45.984 17.904 -22.389 5.320 -4.857 4.270 HM42 ST1 23 ST1 HM43 3HM4 H 0 0 N N N 44.572 17.563 -23.320 5.327 -3.158 4.799 HM43 ST1 24 ST1 H6 H6 H 0 1 N N N 47.949 23.761 -22.867 1.915 -1.018 -1.200 H6 ST1 25 # 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 ST1 "C'" "O1'" DOUB N N 1 ST1 "C'" "O2'" SING N N 2 ST1 "C'" C1 SING N N 3 ST1 "O2'" "HO2'" SING N N 4 ST1 C1 C2 DOUB Y N 5 ST1 C1 C6 SING Y N 6 ST1 C2 C3 SING Y N 7 ST1 C2 H2 SING N N 8 ST1 C3 O3 SING N N 9 ST1 C3 C4 DOUB Y N 10 ST1 O3 HO3 SING N N 11 ST1 C4 N4 SING N N 12 ST1 C4 C5 SING Y N 13 ST1 N4 "C4'" SING N N 14 ST1 N4 HN4 SING N N 15 ST1 "C4'" "O4'" DOUB N N 16 ST1 "C4'" CM4 SING N N 17 ST1 CM4 HM41 SING N N 18 ST1 CM4 HM42 SING N N 19 ST1 CM4 HM43 SING N N 20 ST1 C5 N5 SING N N 21 ST1 C5 C6 DOUB Y N 22 ST1 N5 ON1 DOUB N N 23 ST1 N5 ON2 SING N N 24 ST1 C6 H6 SING N N 25 # 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 ST1 SMILES ACDLabs 10.04 "[O-][N+](=O)c1cc(cc(O)c1NC(=O)C)C(=O)O" ST1 SMILES_CANONICAL CACTVS 3.341 "CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O" ST1 SMILES CACTVS 3.341 "CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O" ST1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1c(cc(cc1O)C(=O)O)[N+](=O)[O-]" ST1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1c(cc(cc1O)C(=O)O)[N+](=O)[O-]" ST1 InChI InChI 1.03 "InChI=1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)" ST1 InChIKey InChI 1.03 JIDRTCHFBHJIDG-UHFFFAOYSA-N # 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 ST1 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(acetylamino)-3-hydroxy-5-nitrobenzoic acid" ST1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-acetamido-3-hydroxy-5-nitro-benzoic 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 ST1 "Create component" 1999-07-08 RCSB ST1 "Modify descriptor" 2011-06-04 RCSB #