data_1WG # _chem_comp.id 1WG _chem_comp.name "2,5-dihydroxycyclohexa-2,5-diene-1,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,5-dihydroxybenzoquinone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-08 _chem_comp.pdbx_modified_date 2021-03-13 _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 140.094 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1WG _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 4LBP _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 1WG O01 O01 O 0 1 N N N -11.015 36.433 -17.087 -2.065 -1.626 -0.002 O01 1WG 1 1WG C02 C02 C 0 1 N N N -10.785 36.382 -15.889 -1.108 -0.877 -0.001 C02 1WG 2 1WG C03 C03 C 0 1 N N N -9.719 37.268 -15.280 -1.315 0.594 -0.000 C03 1WG 3 1WG O04 O04 O 0 1 N N N -8.990 38.146 -16.096 -2.569 1.100 0.001 O04 1WG 4 1WG C05 C05 C 0 1 N N N -9.457 37.229 -13.955 -0.252 1.426 0.001 C05 1WG 5 1WG C06 C06 C 0 1 N N N -10.227 36.275 -13.081 1.108 0.877 -0.000 C06 1WG 6 1WG O07 O07 O 0 1 N N N -10.016 36.219 -11.888 2.065 1.626 -0.000 O07 1WG 7 1WG C08 C08 C 0 1 N N N -11.291 35.391 -13.685 1.315 -0.594 -0.001 C08 1WG 8 1WG O09 O09 O 0 1 N N N -11.972 34.522 -12.837 2.569 -1.100 -0.001 O09 1WG 9 1WG C10 C10 C 0 1 N N N -11.563 35.436 -15.004 0.252 -1.426 0.005 C10 1WG 10 1WG H1 H1 H 0 1 N N N -9.286 38.063 -16.995 -2.604 2.067 0.001 H1 1WG 11 1WG H2 H2 H 0 1 N N N -8.704 37.875 -13.528 -0.403 2.495 0.001 H2 1WG 12 1WG H3 H3 H 0 1 N N N -11.651 34.628 -11.949 2.604 -2.067 -0.002 H3 1WG 13 1WG H4 H4 H 0 1 N N N -12.330 34.802 -15.425 0.403 -2.495 0.008 H4 1WG 14 # # 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 1WG O01 C02 DOUB N N 1 1WG O04 C03 SING N N 2 1WG C02 C03 SING N N 3 1WG C02 C10 SING N N 4 1WG C03 C05 DOUB N N 5 1WG C10 C08 DOUB N N 6 1WG C05 C06 SING N N 7 1WG C08 C06 SING N N 8 1WG C08 O09 SING N N 9 1WG C06 O07 DOUB N N 10 1WG O04 H1 SING N N 11 1WG C05 H2 SING N N 12 1WG O09 H3 SING N N 13 1WG C10 H4 SING N N 14 # # 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 1WG SMILES ACDLabs 12.01 "O=C1C(O)=CC(=O)C(O)=C1" 1WG InChI InChI 1.03 "InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H" 1WG InChIKey InChI 1.03 QFSYADJLNBHAKO-UHFFFAOYSA-N 1WG SMILES_CANONICAL CACTVS 3.385 "OC1=CC(=O)C(=CC1=O)O" 1WG SMILES CACTVS 3.385 "OC1=CC(=O)C(=CC1=O)O" 1WG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=C(C(=O)C=C(C1=O)O)O" 1WG SMILES "OpenEye OEToolkits" 1.7.6 "C1=C(C(=O)C=C(C1=O)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 1WG "SYSTEMATIC NAME" ACDLabs 12.01 "2,5-dihydroxycyclohexa-2,5-diene-1,4-dione" 1WG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,5-bis(oxidanyl)cyclohexa-2,5-diene-1,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1WG "Create component" 2013-07-08 RCSB 1WG "Initial release" 2013-08-28 RCSB 1WG "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1WG _pdbx_chem_comp_synonyms.name "2,5-dihydroxybenzoquinone" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##