data_STH # _chem_comp.id STH _chem_comp.name 2-AMINO-4H-1,3-BENZOXATHIIN-4-OL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-03 _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 183.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code STH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XKL _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 STH C8 C8 C 0 1 N N R 48.982 61.309 47.995 0.361 -1.544 -0.225 C8 STH 1 STH O8 O8 O 0 1 N N N 48.457 60.379 48.856 0.527 -2.174 1.047 O8 STH 2 STH C1 C1 C 0 1 Y N N 48.411 61.529 46.637 -0.784 -0.558 -0.155 C1 STH 3 STH C2 C2 C 0 1 Y N N 49.023 62.536 45.743 -0.632 0.807 -0.074 C2 STH 4 STH C3 C3 C 0 1 Y N N 48.474 62.746 44.442 -1.785 1.601 0.046 C3 STH 5 STH C4 C4 C 0 1 Y N N 47.356 61.981 43.997 -3.039 1.042 0.065 C4 STH 6 STH C5 C5 C 0 1 Y N N 46.759 60.998 44.849 -3.182 -0.330 -0.038 C5 STH 7 STH C6 C6 C 0 1 Y N N 47.280 60.771 46.141 -2.058 -1.119 -0.148 C6 STH 8 STH C7 C7 C 0 1 N N S 50.478 63.373 47.517 1.635 0.797 0.389 C7 STH 9 STH O2 O2 O 0 1 N N N 50.137 63.315 46.142 0.518 1.513 -0.102 O2 STH 10 STH N7 N7 N 0 1 N N N 51.831 63.630 47.612 2.829 1.652 0.345 N7 STH 11 STH S7 S7 S 0 1 N N N 50.093 62.084 48.423 1.885 -0.663 -0.669 S7 STH 12 STH H8 H8 H 0 1 N N N 48.346 60.700 47.311 0.144 -2.300 -0.980 H8 STH 13 STH HO8 HO8 H 0 1 N N N 48.821 60.239 49.722 1.265 -2.793 0.958 HO8 STH 14 STH H3 H3 H 0 1 N N N 48.917 63.505 43.776 -1.682 2.673 0.125 H3 STH 15 STH H4 H4 H 0 1 N N N 46.950 62.151 42.986 -3.912 1.672 0.161 H4 STH 16 STH H5 H5 H 0 1 N N N 45.890 60.411 44.507 -4.165 -0.778 -0.033 H5 STH 17 STH H6 H6 H 0 1 N N N 46.801 59.998 46.766 -2.167 -2.190 -0.230 H6 STH 18 STH H7 H7 H 0 1 N N N 49.849 64.187 47.946 1.447 0.481 1.415 H7 STH 19 STH HN71 1HN7 H 0 0 N N N 52.110 64.468 47.101 2.638 2.448 0.935 HN71 STH 20 STH HN72 2HN7 H 0 0 N N N 52.076 63.672 48.601 3.573 1.134 0.789 HN72 STH 21 # 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 STH C8 O8 SING N N 1 STH C8 C1 SING N N 2 STH C8 S7 SING N N 3 STH C8 H8 SING N N 4 STH O8 HO8 SING N N 5 STH C1 C2 DOUB Y N 6 STH C1 C6 SING Y N 7 STH C2 C3 SING Y N 8 STH C2 O2 SING N N 9 STH C3 C4 DOUB Y N 10 STH C3 H3 SING N N 11 STH C4 C5 SING Y N 12 STH C4 H4 SING N N 13 STH C5 C6 DOUB Y N 14 STH C5 H5 SING N N 15 STH C6 H6 SING N N 16 STH C7 O2 SING N N 17 STH C7 N7 SING N N 18 STH C7 S7 SING N N 19 STH C7 H7 SING N N 20 STH N7 HN71 SING N N 21 STH N7 HN72 SING N N 22 # 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 STH SMILES ACDLabs 10.04 "O2c1ccccc1C(O)SC2N" STH SMILES_CANONICAL CACTVS 3.341 "N[C@H]1Oc2ccccc2[C@H](O)S1" STH SMILES CACTVS 3.341 "N[CH]1Oc2ccccc2[CH](O)S1" STH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(S[C@H](O2)N)O" STH SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(SC(O2)N)O" STH InChI InChI 1.03 "InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8+/m1/s1" STH InChIKey InChI 1.03 DVFUKUONLVBBEH-SFYZADRCSA-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 STH "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,4R)-2-amino-4H-1,3-benzoxathiin-4-ol" STH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4H-1,3-benzoxathiin-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site STH "Create component" 2004-11-03 RCSB STH "Modify descriptor" 2011-06-04 RCSB #