data_4Z0 # _chem_comp.id 4Z0 _chem_comp.name "(3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-29 _chem_comp.pdbx_modified_date 2016-09-02 _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 226.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Z0 _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 5C9T _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 4Z0 C13 C1 C 0 1 Y N N 30.424 75.617 61.176 5.020 0.304 0.004 C13 4Z0 1 4Z0 O01 O1 O 0 1 N N N 34.099 76.114 63.812 1.173 2.025 -0.002 O01 4Z0 2 4Z0 C02 C2 C 0 1 N N N 33.530 76.865 63.012 1.364 0.823 0.001 C02 4Z0 3 4Z0 O03 O2 O 0 1 N N N 33.731 78.208 63.320 0.315 -0.026 0.002 O03 4Z0 4 4Z0 C04 C3 C 0 1 N N N 35.008 78.651 63.656 -0.916 0.521 0.000 C04 4Z0 5 4Z0 C05 C4 C 0 1 N N N 35.254 79.960 63.613 -2.010 -0.274 0.001 C05 4Z0 6 4Z0 C06 C5 C 0 1 N N N 36.532 80.481 63.153 -3.299 0.299 -0.000 C06 4Z0 7 4Z0 C07 C6 C 0 1 N N N 37.714 80.234 64.055 -4.506 -0.578 0.001 C07 4Z0 8 4Z0 O08 O3 O 0 1 N N N 38.889 79.881 63.495 -4.379 -1.784 0.003 O08 4Z0 9 4Z0 O09 O4 O 0 1 N N N 37.622 79.879 65.234 -5.735 -0.031 -0.001 O09 4Z0 10 4Z0 O10 O5 O 0 1 N N N 36.727 80.817 61.981 -3.426 1.509 -0.003 O10 4Z0 11 4Z0 C11 C7 C 0 1 Y N N 32.332 76.549 62.207 2.730 0.299 0.002 C11 4Z0 12 4Z0 C12 C8 C 0 1 Y N N 31.463 75.464 62.168 3.870 1.055 0.001 C12 4Z0 13 4Z0 C14 C9 C 0 1 Y N N 30.546 76.812 60.500 4.832 -1.022 0.002 C14 4Z0 14 4Z0 S15 S1 S 0 1 Y N N 31.854 77.701 61.039 3.169 -1.403 -0.004 S15 4Z0 15 4Z0 H1 H1 H 0 1 N N N 29.650 74.888 60.988 6.004 0.749 0.004 H1 4Z0 16 4Z0 H2 H2 H 0 1 N N N 35.779 77.952 63.944 -1.029 1.595 -0.002 H2 4Z0 17 4Z0 H4 H4 H 0 1 N N N 34.486 80.651 63.927 -1.897 -1.348 0.004 H4 4Z0 18 4Z0 H6 H6 H 0 1 N N N 38.416 79.426 65.492 -6.487 -0.639 -0.000 H6 4Z0 19 4Z0 H7 H7 H 0 1 N N N 31.555 74.600 62.810 3.867 2.135 -0.001 H7 4Z0 20 4Z0 H8 H8 H 0 1 N N N 29.877 77.135 59.716 5.628 -1.753 0.000 H8 4Z0 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 4Z0 C14 S15 SING Y N 1 4Z0 C14 C13 DOUB Y N 2 4Z0 S15 C11 SING Y N 3 4Z0 C13 C12 SING Y N 4 4Z0 O10 C06 DOUB N N 5 4Z0 C12 C11 DOUB Y N 6 4Z0 C11 C02 SING N N 7 4Z0 C02 O03 SING N N 8 4Z0 C02 O01 DOUB N N 9 4Z0 C06 C05 SING N N 10 4Z0 C06 C07 SING N N 11 4Z0 O03 C04 SING N N 12 4Z0 O08 C07 DOUB N N 13 4Z0 C05 C04 DOUB N E 14 4Z0 C07 O09 SING N N 15 4Z0 C13 H1 SING N N 16 4Z0 C04 H2 SING N N 17 4Z0 C05 H4 SING N N 18 4Z0 O09 H6 SING N N 19 4Z0 C12 H7 SING N N 20 4Z0 C14 H8 SING N N 21 # 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 4Z0 SMILES ACDLabs 12.01 "c1cc(C(=O)O[C@H]=[C@H]C(C(O)=O)=O)sc1" 4Z0 InChI InChI 1.03 "InChI=1S/C9H6O5S/c10-6(8(11)12)3-4-14-9(13)7-2-1-5-15-7/h1-5H,(H,11,12)/b4-3+" 4Z0 InChIKey InChI 1.03 UNYKTUMEIDYVEJ-ONEGZZNKSA-N 4Z0 SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(=O)\C=C\OC(=O)c1sccc1" 4Z0 SMILES CACTVS 3.385 "OC(=O)C(=O)C=COC(=O)c1sccc1" 4Z0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(sc1)C(=O)OC=CC(=O)C(=O)O" 4Z0 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(sc1)C(=O)OC=CC(=O)C(=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 4Z0 "SYSTEMATIC NAME" ACDLabs 12.01 "(3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid" 4Z0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-oxidanylidene-4-thiophen-2-ylcarbonyloxy-but-3-enoic 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 4Z0 "Create component" 2015-06-29 RCSB 4Z0 "Initial release" 2016-09-07 RCSB #