data_CCU # _chem_comp.id CCU _chem_comp.name "(2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CIS,CIS-MUCONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 142.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CCU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F7A _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 CCU C2 C2 C 0 1 N N N 41.000 37.817 -16.517 -1.501 1.033 -0.116 C2 CCU 1 CCU C3 C3 C 0 1 N N N 40.364 38.358 -17.604 -0.201 0.684 -0.237 C3 CCU 2 CCU C4 C4 C 0 1 N N N 41.010 38.874 -18.792 0.200 -0.712 -0.066 C4 CCU 3 CCU C6 C6 C 0 1 N N N 38.884 39.487 -19.954 2.530 0.010 0.053 C6 CCU 4 CCU O4 O4 O 0 1 N N N 38.537 40.566 -20.440 2.196 1.165 0.231 O4 CCU 5 CCU O3 O3 O 0 1 N N N 38.154 38.767 -19.594 3.837 -0.305 -0.054 O3 CCU 6 CCU C5 C5 C 0 1 N N N 40.388 39.364 -19.828 1.511 -1.041 -0.047 C5 CCU 7 CCU C1 C1 C 0 1 N N N 42.445 37.627 -16.268 -2.530 -0.005 0.018 C1 CCU 8 CCU O1 O1 O 0 1 N N N 43.397 37.872 -17.147 -2.207 -1.174 0.098 O1 CCU 9 CCU O2 O2 O 0 1 N N N 42.708 37.217 -15.158 -3.834 0.338 0.052 O2 CCU 10 CCU H2 H2 H 0 1 N N N 40.349 37.479 -15.724 -1.782 2.075 -0.117 H2 CCU 11 CCU H3 H3 H 0 1 N N N 39.285 38.403 -17.571 0.541 1.435 -0.460 H3 CCU 12 CCU H4 H4 H 0 1 N N N 42.089 38.851 -18.823 -0.551 -1.480 0.046 H4 CCU 13 CCU HO3 HO3 H 0 1 N N N 37.278 39.113 -19.721 4.508 0.388 0.012 HO3 CCU 14 CCU H5 H5 H 0 1 N N N 40.989 39.707 -20.657 1.808 -2.078 -0.106 H5 CCU 15 CCU HO2 HO2 H 0 1 N N N 43.649 37.121 -15.070 -4.512 -0.346 0.140 HO2 CCU 16 # # 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 CCU C2 C3 DOUB N Z 1 CCU C2 C1 SING N N 2 CCU C2 H2 SING N N 3 CCU C3 C4 SING N N 4 CCU C3 H3 SING N N 5 CCU C4 C5 DOUB N Z 6 CCU C4 H4 SING N N 7 CCU C6 O4 DOUB N N 8 CCU C6 O3 SING N N 9 CCU C6 C5 SING N N 10 CCU O3 HO3 SING N N 11 CCU C5 H5 SING N N 12 CCU C1 O1 DOUB N N 13 CCU C1 O2 SING N N 14 CCU O2 HO2 SING N N 15 # # 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 CCU SMILES ACDLabs 10.04 "O=C(O)\C=C/C=C\C(=O)O" CCU SMILES_CANONICAL CACTVS 3.341 "OC(=O)/C=C\C=C/C(O)=O" CCU SMILES CACTVS 3.341 "OC(=O)C=CC=CC(O)=O" CCU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(=C/C(=O)O)/C=C\C(=O)O" CCU SMILES "OpenEye OEToolkits" 1.5.0 "C(=CC(=O)O)C=CC(=O)O" CCU InChI InChI 1.03 "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-" CCU InChIKey InChI 1.03 TXXHDPDFNKHHGW-CCAGOZQPSA-N # # 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 CCU "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z,4Z)-hexa-2,4-dienedioic acid" CCU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2Z,4Z)-hexa-2,4-dienedioic 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 CCU "Create component" 2005-12-09 RCSB CCU "Modify descriptor" 2011-06-04 RCSB CCU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CCU _pdbx_chem_comp_synonyms.name "CIS,CIS-MUCONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##