data_GZ8 # _chem_comp.id GZ8 _chem_comp.name "4-mercaptoidenecyclohexa-2,5-diene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-26 _chem_comp.pdbx_modified_date 2019-03-15 _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 198.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZ8 _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 6I0K _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 GZ8 O3 O1 O 0 1 N N N 9.347 3.055 10.677 1.812 -2.698 -0.319 O3 GZ8 1 GZ8 C8 C1 C 0 1 N N N 10.374 2.561 10.169 1.400 -1.427 -0.448 C8 GZ8 2 GZ8 O4 O2 O 0 1 N N N 10.591 2.897 9.006 1.529 -0.855 -1.504 O4 GZ8 3 GZ8 C3 C2 C 0 1 N N R 11.020 1.420 10.898 0.777 -0.714 0.724 C3 GZ8 4 GZ8 C2 C3 C 0 1 N N N 10.901 1.285 12.293 0.414 0.676 0.305 C2 GZ8 5 GZ8 C7 C4 C 0 1 N N N 10.315 2.319 13.196 1.485 1.675 0.178 C7 GZ8 6 GZ8 O2 O3 O 0 1 N N N 9.475 2.012 14.017 2.762 1.331 0.438 O2 GZ8 7 GZ8 O1 O4 O 0 1 N N N 10.740 3.505 13.153 1.218 2.811 -0.160 O1 GZ8 8 GZ8 C4 C5 C 0 1 N N N 11.615 0.378 10.196 -0.399 -1.507 1.200 C4 GZ8 9 GZ8 C5 C6 C 0 1 N N N 12.098 -0.745 10.842 -1.655 -1.163 0.953 C5 GZ8 10 GZ8 C6 C7 C 0 1 N N N 11.963 -0.847 12.212 -1.937 0.062 0.185 C6 GZ8 11 GZ8 C1 C8 C 0 1 N N N 11.378 0.171 12.924 -0.848 1.049 0.040 C1 GZ8 12 GZ8 S S1 S 0 1 N N N 12.412 -2.208 13.110 -3.475 0.333 -0.517 S GZ8 13 GZ8 H1 H1 H 0 1 N N N 8.917 3.615 10.042 2.206 -3.113 -1.099 H1 GZ8 14 GZ8 H2 H2 H 0 1 N N N 11.973 1.963 10.988 1.510 -0.658 1.530 H2 GZ8 15 GZ8 H3 H3 H 0 1 N N N 9.251 2.772 14.541 3.431 2.022 0.340 H3 GZ8 16 GZ8 H4 H4 H 0 1 N N N 11.702 0.447 9.122 -0.215 -2.404 1.773 H4 GZ8 17 GZ8 H5 H5 H 0 1 N N N 12.576 -1.534 10.281 -2.468 -1.777 1.313 H5 GZ8 18 GZ8 H6 H6 H 0 1 N N N 11.294 0.090 13.998 -1.065 2.059 -0.275 H6 GZ8 19 # # 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 GZ8 O4 C8 DOUB N N 1 GZ8 C8 O3 SING N N 2 GZ8 C8 C3 SING N N 3 GZ8 C4 C5 DOUB N N 4 GZ8 C4 C3 SING N N 5 GZ8 C5 C6 SING N N 6 GZ8 C3 C2 SING N N 7 GZ8 C6 C1 SING N N 8 GZ8 C6 S DOUB N N 9 GZ8 C2 C1 DOUB N N 10 GZ8 C2 C7 SING N N 11 GZ8 O1 C7 DOUB N N 12 GZ8 C7 O2 SING N N 13 GZ8 O3 H1 SING N N 14 GZ8 C3 H2 SING N N 15 GZ8 O2 H3 SING N N 16 GZ8 C4 H4 SING N N 17 GZ8 C5 H5 SING N N 18 GZ8 C1 H6 SING N N 19 # # 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 GZ8 InChI InChI 1.03 "InChI=1S/C8H6O4S/c9-7(10)5-2-1-4(13)3-6(5)8(11)12/h1-3,5H,(H,9,10)(H,11,12)/t5-/m1/s1" GZ8 InChIKey InChI 1.03 KNBOUYAMGNHOJT-RXMQYKEDSA-N GZ8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1C=CC(=S)C=C1C(O)=O" GZ8 SMILES CACTVS 3.385 "OC(=O)[CH]1C=CC(=S)C=C1C(O)=O" GZ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CC(=S)C=C(C1C(=O)O)C(=O)O" GZ8 SMILES "OpenEye OEToolkits" 2.0.6 "C1=CC(=S)C=C(C1C(=O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id GZ8 _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 "4-sulfanylidenecyclohexa-2,5-diene-1,2-dicarboxylic 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 GZ8 "Create component" 2018-10-26 RCSB GZ8 "Modify name" 2018-10-29 EBI GZ8 "Initial release" 2019-03-20 RCSB ##