data_7NF # _chem_comp.id 7NF _chem_comp.name "2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-27 _chem_comp.pdbx_modified_date 2023-11-03 _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 201.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7NF _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 5MHN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 7NF O11 O1 O 0 1 N N N Y N Y 51.751 72.771 13.654 4.266 0.352 0.006 O11 7NF 1 7NF C47 C1 C 0 1 N N N Y N Y 50.955 72.615 12.739 3.310 -0.399 0.002 C47 7NF 2 7NF C48 C2 C 0 1 Y N N N N N 49.495 72.809 12.956 1.942 0.149 -0.000 C48 7NF 3 7NF N9 N1 N 0 1 Y N N N N N 48.561 72.312 12.056 0.870 -0.618 0.001 N9 7NF 4 7NF C50 C3 C 0 1 Y N N N N N 47.345 72.565 12.490 -0.273 -0.001 -0.000 C50 7NF 5 7NF C51 C4 C 0 1 N N N N N N 46.321 71.949 11.604 -1.593 -0.658 0.001 C51 7NF 6 7NF O10 O2 O 0 1 N N N N N N 45.220 72.416 11.431 -1.668 -1.871 0.004 O10 7NF 7 7NF O9 O3 O 0 1 N N N N N N 46.744 70.810 11.049 -2.716 0.086 -0.000 O9 7NF 8 7NF C52 C5 C 0 1 N N N N N N 45.924 70.265 9.974 -3.980 -0.628 0.001 C52 7NF 9 7NF C53 C6 C 0 1 N N N N N N 44.979 69.391 10.437 -5.134 0.377 -0.001 C53 7NF 10 7NF S S1 S 0 1 Y N N N N N 47.264 73.444 13.976 -0.006 1.738 -0.003 S 7NF 11 7NF C49 C7 C 0 1 Y N N N N N 48.984 73.442 14.041 1.687 1.495 0.003 C49 7NF 12 7NF H2 H2 H 0 1 N N N N N N 46.577 69.737 9.263 -4.044 -1.256 -0.887 H2 7NF 13 7NF H3 H3 H 0 1 N N N N N N 45.417 71.095 9.460 -4.044 -1.252 0.892 H3 7NF 14 7NF H4 H4 H 0 1 N N N N N N 44.388 69.008 9.592 -5.070 1.005 0.888 H4 7NF 15 7NF H5 H5 H 0 1 N N N N N N 45.474 68.552 10.948 -5.070 1.001 -0.892 H5 7NF 16 7NF H6 H6 H 0 1 N N N N N N 44.315 69.910 11.144 -6.083 -0.159 0.000 H6 7NF 17 7NF H7 H7 H 0 1 N N N N N N 49.572 73.882 14.833 2.434 2.276 0.007 H7 7NF 18 7NF OXT OXT O 0 1 N Y N Y N Y 51.334 72.286 11.492 3.501 -1.733 -0.007 O1 7NF 19 7NF H1 H1 H 0 1 N Y N Y N Y 52.280 72.203 11.460 4.416 -2.045 -0.006 H1 7NF 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 7NF C52 C53 SING N N 1 7NF C52 O9 SING N N 2 7NF O9 C51 SING N N 3 7NF O10 C51 DOUB N N 4 7NF C51 C50 SING N N 5 7NF N9 C50 DOUB Y N 6 7NF N9 C48 SING Y N 7 7NF C50 S SING Y N 8 7NF C47 C48 SING N N 9 7NF C47 O11 DOUB N N 10 7NF C48 C49 DOUB Y N 11 7NF S C49 SING Y N 12 7NF C52 H2 SING N N 13 7NF C52 H3 SING N N 14 7NF C53 H4 SING N N 15 7NF C53 H5 SING N N 16 7NF C53 H6 SING N N 17 7NF C49 H7 SING N N 18 7NF C47 OXT SING N N 19 7NF OXT H1 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 7NF InChI InChI 1.03 "InChI=1S/C7H7NO4S/c1-2-12-7(11)5-8-4(3-13-5)6(9)10/h3H,2H2,1H3,(H,9,10)" 7NF InChIKey InChI 1.03 CDZCZDWBECKRKA-UHFFFAOYSA-N 7NF SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1scc(n1)C(O)=O" 7NF SMILES CACTVS 3.385 "CCOC(=O)c1scc(n1)C(O)=O" 7NF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1nc(cs1)C(=O)O" 7NF SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1nc(cs1)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 7NF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-ethoxycarbonyl-1,3-thiazole-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 7NF "Create component" 2016-11-27 EBI 7NF "Other modification" 2016-11-27 EBI 7NF "Initial release" 2017-12-20 RCSB 7NF "Modify backbone" 2023-11-03 PDBE #