data_DZY # _chem_comp.id DZY _chem_comp.name "(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 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 2013-05-10 _chem_comp.pdbx_modified_date 2013-05-17 _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 171.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZY _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 4KAN _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 DZY O11 O11 O 0 1 N N N 9.801 9.892 -32.278 -3.747 0.542 -0.051 O11 DZY 1 DZY C8 C8 C 0 1 N N N 9.333 11.030 -32.495 -2.425 0.408 0.139 C8 DZY 2 DZY O10 O10 O 0 1 N N N 8.529 11.288 -33.407 -1.959 0.531 1.247 O10 DZY 3 DZY C4 C4 C 0 1 N N N 9.753 12.183 -31.632 -1.522 0.105 -1.028 C4 DZY 4 DZY C1 C1 C 0 1 Y N N 11.180 12.007 -31.190 -0.097 0.006 -0.549 C1 DZY 5 DZY C3 C3 C 0 1 Y N N 11.559 11.399 -29.888 0.449 -1.143 -0.139 C3 DZY 6 DZY C7 C7 C 0 1 N N N 10.740 10.834 -28.759 -0.238 -2.483 -0.088 C7 DZY 7 DZY S6 S6 S 0 1 Y N N 13.300 11.409 -29.757 2.115 -0.813 0.331 S6 DZY 8 DZY C5 C5 C 0 1 Y N N 13.482 12.147 -31.311 1.911 0.836 -0.071 C5 DZY 9 DZY N2 N2 N 0 1 Y N N 12.283 12.393 -31.904 0.714 1.043 -0.505 N2 DZY 10 DZY C9 C9 C 0 1 N N N 14.905 12.398 -31.723 2.978 1.893 0.058 C9 DZY 11 DZY H1 H1 H 0 1 N N N 9.447 9.278 -32.910 -4.286 0.737 0.728 H1 DZY 12 DZY H2 H2 H 0 1 N N N 9.663 13.118 -32.205 -1.820 -0.840 -1.482 H2 DZY 13 DZY H3 H3 H 0 1 N N N 9.102 12.231 -30.747 -1.602 0.903 -1.767 H3 DZY 14 DZY H4 H4 H 0 1 N N N 11.409 10.485 -27.959 -0.094 -3.001 -1.036 H4 DZY 15 DZY H5 H5 H 0 1 N N N 10.072 11.614 -28.364 0.187 -3.079 0.720 H5 DZY 16 DZY H6 H6 H 0 1 N N N 10.139 9.990 -29.129 -1.304 -2.338 0.089 H6 DZY 17 DZY H7 H7 H 0 1 N N N 14.921 12.880 -32.712 3.892 1.442 0.444 H7 DZY 18 DZY H8 H8 H 0 1 N N N 15.389 13.056 -30.987 3.174 2.332 -0.920 H8 DZY 19 DZY H9 H9 H 0 1 N N N 15.446 11.442 -31.772 2.638 2.670 0.743 H9 DZY 20 # 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 DZY O10 C8 DOUB N N 1 DZY C8 O11 SING N N 2 DZY C8 C4 SING N N 3 DZY N2 C5 DOUB Y N 4 DZY N2 C1 SING Y N 5 DZY C9 C5 SING N N 6 DZY C4 C1 SING N N 7 DZY C5 S6 SING Y N 8 DZY C1 C3 DOUB Y N 9 DZY C3 S6 SING Y N 10 DZY C3 C7 SING N N 11 DZY O11 H1 SING N N 12 DZY C4 H2 SING N N 13 DZY C4 H3 SING N N 14 DZY C7 H4 SING N N 15 DZY C7 H5 SING N N 16 DZY C7 H6 SING N N 17 DZY C9 H7 SING N N 18 DZY C9 H8 SING N N 19 DZY C9 H9 SING N N 20 # 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 DZY SMILES ACDLabs 12.01 "O=C(O)Cc1nc(sc1C)C" DZY InChI InChI 1.03 "InChI=1S/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10)" DZY InChIKey InChI 1.03 FFPWICPYXBDRHM-UHFFFAOYSA-N DZY SMILES_CANONICAL CACTVS 3.370 "Cc1sc(C)c(CC(O)=O)n1" DZY SMILES CACTVS 3.370 "Cc1sc(C)c(CC(O)=O)n1" DZY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(nc(s1)C)CC(=O)O" DZY SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(nc(s1)C)CC(=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 DZY "SYSTEMATIC NAME" ACDLabs 12.01 "(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid" DZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanoic 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 DZY "Create component" 2013-05-10 RCSB DZY "Initial release" 2013-05-22 RCSB #