data_0GZ # _chem_comp.id 0GZ _chem_comp.name "2-oxo-2H-pyran-4,6-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-13 _chem_comp.pdbx_modified_date 2012-01-20 _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 184.103 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0GZ _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 4D95 _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 0GZ C8 C8 C 0 1 N N N 24.934 8.090 -6.949 -2.612 -0.634 0.021 C8 0GZ 1 0GZ C11 C11 C 0 1 N N N 20.128 6.915 -7.591 2.347 -0.996 -0.021 C11 0GZ 2 0GZ C6 C6 C 0 1 N N N 21.212 7.484 -6.719 1.122 -0.185 0.116 C6 0GZ 3 0GZ C4 C4 C 0 1 N N N 23.528 8.047 -6.420 -1.276 0.009 -0.000 C4 0GZ 4 0GZ C2 C2 C 0 1 N N N 21.923 8.514 -4.692 0.225 1.926 0.001 C2 0GZ 5 0GZ C5 C5 C 0 1 N N N 22.516 7.507 -7.198 -0.091 -0.767 -0.074 C5 0GZ 6 0GZ C3 C3 C 0 1 N N N 23.234 8.551 -5.156 -1.145 1.388 0.050 C3 0GZ 7 0GZ O10 O10 O 0 1 N N N 25.679 9.045 -6.608 -2.715 -1.975 -0.030 O10 0GZ 8 0GZ O9 O9 O 0 1 N N N 25.308 7.194 -7.734 -3.613 0.049 0.088 O9 0GZ 9 0GZ O7 O7 O 0 1 N N N 21.633 9.003 -3.460 0.449 3.047 -0.418 O7 0GZ 10 0GZ O1 O1 O 0 1 N N N 20.924 7.984 -5.469 1.222 1.124 0.432 O1 0GZ 11 0GZ O13 O13 O 0 1 N N N 18.934 7.203 -7.335 3.555 -0.429 0.170 O13 0GZ 12 0GZ O12 O12 O 0 1 N N N 20.436 6.188 -8.566 2.267 -2.174 -0.306 O12 0GZ 13 0GZ H1 H1 H 0 1 N N N 22.741 7.105 -8.175 -0.154 -1.826 -0.281 H1 0GZ 14 0GZ H2 H2 H 0 1 N N N 24.018 8.967 -4.540 -2.006 2.036 0.127 H2 0GZ 15 0GZ H3 H3 H 0 1 N N N 26.523 8.957 -7.035 -3.607 -2.349 -0.013 H3 0GZ 16 0GZ H4 H4 H 0 1 N N N 18.365 6.793 -7.975 4.329 -1.000 0.069 H4 0GZ 17 # 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 0GZ O12 C11 DOUB N N 1 0GZ O9 C8 DOUB N N 2 0GZ C11 O13 SING N N 3 0GZ C11 C6 SING N N 4 0GZ C5 C6 DOUB N N 5 0GZ C5 C4 SING N N 6 0GZ C8 O10 SING N N 7 0GZ C8 C4 SING N N 8 0GZ C6 O1 SING N N 9 0GZ C4 C3 DOUB N N 10 0GZ O1 C2 SING N N 11 0GZ C3 C2 SING N N 12 0GZ C2 O7 DOUB N N 13 0GZ C5 H1 SING N N 14 0GZ C3 H2 SING N N 15 0GZ O10 H3 SING N N 16 0GZ O13 H4 SING N N 17 # 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 0GZ SMILES ACDLabs 12.01 "O=C1OC(=CC(C(=O)O)=C1)C(=O)O" 0GZ InChI InChI 1.03 "InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)" 0GZ InChIKey InChI 1.03 VRMXCPVFSJVVCA-UHFFFAOYSA-N 0GZ SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=CC(=CC(=O)O1)C(O)=O" 0GZ SMILES CACTVS 3.370 "OC(=O)C1=CC(=CC(=O)O1)C(O)=O" 0GZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=C(C=C(OC1=O)C(=O)O)C(=O)O" 0GZ SMILES "OpenEye OEToolkits" 1.7.6 "C1=C(C=C(OC1=O)C(=O)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 0GZ "SYSTEMATIC NAME" ACDLabs 12.01 "2-oxo-2H-pyran-4,6-dicarboxylic acid" 0GZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-oxidanylidenepyran-2,4-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 0GZ "Create component" 2012-01-13 RCSB #