data_GBD # _chem_comp.id GBD _chem_comp.name "4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-23 _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 146.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GBD _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 1T26 _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 GBD O13 O13 O 0 1 N N N 24.049 21.386 3.075 1.498 -0.010 2.282 O13 GBD 1 GBD C1 C1 C 0 1 N N N 25.179 20.956 2.925 0.295 0.005 1.676 C1 GBD 2 GBD O11 O11 O 0 1 N N N 26.038 21.577 2.129 -0.720 0.018 2.342 O11 GBD 3 GBD C3 C3 C 0 1 Y N N 25.630 19.713 3.594 0.211 0.005 0.204 C3 GBD 4 GBD N2 N2 N 0 1 Y N N 26.511 18.828 3.128 1.294 -0.010 -0.551 N2 GBD 5 GBD S1 S1 S 0 1 Y N N 26.615 17.516 4.124 0.766 -0.004 -2.035 S1 GBD 6 GBD C4 C4 C 0 1 Y N N 25.149 19.251 4.916 -1.014 0.015 -0.458 C4 GBD 7 GBD O4 O4 O 0 1 N N N 24.170 19.987 5.743 -2.205 0.029 0.193 O4 GBD 8 GBD N5 N5 N 0 1 Y N N 25.675 18.107 5.345 -0.917 0.018 -1.771 N5 GBD 9 GBD H13 H13 H 0 1 N N N 23.433 20.940 3.645 1.553 -0.010 3.247 H13 GBD 10 GBD HO4 HO4 H 0 1 N N N 23.861 19.690 6.591 -2.463 -0.893 0.324 HO4 GBD 11 # 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 GBD O13 C1 SING N N 1 GBD O13 H13 SING N N 2 GBD C1 O11 DOUB N N 3 GBD C1 C3 SING N N 4 GBD C3 N2 DOUB Y N 5 GBD C3 C4 SING Y N 6 GBD N2 S1 SING Y N 7 GBD S1 N5 SING Y N 8 GBD C4 O4 SING N N 9 GBD C4 N5 DOUB Y N 10 GBD O4 HO4 SING N N 11 # 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 GBD SMILES ACDLabs 10.04 "O=C(O)c1nsnc1O" GBD SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1nsnc1O" GBD SMILES CACTVS 3.341 "OC(=O)c1nsnc1O" GBD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1(c(nsn1)O)C(=O)O" GBD SMILES "OpenEye OEToolkits" 1.5.0 "c1(c(nsn1)O)C(=O)O" GBD InChI InChI 1.03 "InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)" GBD InChIKey InChI 1.03 FVZITYNLUYJDOE-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 GBD "SYSTEMATIC NAME" ACDLabs 10.04 "4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid" GBD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-hydroxy-1,2,5-thiadiazole-3-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 GBD "Create component" 2004-04-23 RCSB GBD "Modify descriptor" 2011-06-04 RCSB #