data_GAG # _chem_comp.id GAG _chem_comp.name "3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H3 N O4" _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 129.071 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GAG _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 1T25 _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 GAG O20 O20 O 0 1 N N N 24.430 19.758 5.684 -2.031 0.033 -0.947 O20 GAG 1 GAG C2 C2 C 0 1 Y N N 25.506 19.368 5.096 -0.677 0.015 -1.017 C2 GAG 2 GAG C1 C1 C 0 1 Y N N 26.050 19.906 3.826 0.277 0.004 0.107 C1 GAG 3 GAG COO COO C 0 1 N N N 25.485 20.986 2.988 -0.004 0.004 1.551 COO GAG 4 GAG O12 O12 O 0 1 N N N 24.348 21.399 3.142 1.011 -0.013 2.436 O12 GAG 5 GAG O11 O11 O 0 1 N N N 26.215 21.435 2.122 -1.154 0.018 1.945 O11 GAG 6 GAG C5 C5 C 0 1 Y N N 27.209 19.180 3.590 1.496 -0.010 -0.527 C5 GAG 7 GAG O4 O4 O 0 1 Y N N 27.385 18.289 4.632 1.240 -0.003 -1.837 O4 GAG 8 GAG N3 N3 N 0 1 Y N N 26.327 18.403 5.529 0.061 0.014 -2.093 N3 GAG 9 GAG H20 H20 H 0 1 N N N 24.081 19.413 6.497 -2.322 -0.888 -0.940 H20 GAG 10 GAG H12 H12 H 0 1 N N N 23.985 22.092 2.603 0.825 -0.013 3.385 H12 GAG 11 GAG H5 H5 H 0 1 N N N 27.878 19.292 2.720 2.469 -0.025 -0.058 H5 GAG 12 # 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 GAG O20 C2 SING N N 1 GAG O20 H20 SING N N 2 GAG C2 C1 SING Y N 3 GAG C2 N3 DOUB Y N 4 GAG C1 COO SING N N 5 GAG C1 C5 DOUB Y N 6 GAG COO O12 SING N N 7 GAG COO O11 DOUB N N 8 GAG O12 H12 SING N N 9 GAG C5 O4 SING Y N 10 GAG C5 H5 SING N N 11 GAG O4 N3 SING Y N 12 # 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 GAG SMILES ACDLabs 10.04 "O=C(O)c1conc1O" GAG SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1conc1O" GAG SMILES CACTVS 3.341 "OC(=O)c1conc1O" GAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(no1)O)C(=O)O" GAG SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c(no1)O)C(=O)O" GAG InChI InChI 1.03 "InChI=1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)" GAG InChIKey InChI 1.03 JLPHBZYAQYOJND-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 GAG "SYSTEMATIC NAME" ACDLabs 10.04 "3-hydroxyisoxazole-4-carboxylic acid" GAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-hydroxy-1,2-oxazole-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 GAG "Create component" 2004-04-23 RCSB GAG "Modify descriptor" 2011-06-04 RCSB #