data_KIA # _chem_comp.id KIA _chem_comp.name "2,6-dimethoxycyclohexa-2,5-diene-1,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,6-dimethoxy-p-benzoquinone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-19 _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 168.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KIA _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 3FU7 _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 KIA O2 O2 O 0 1 N N N -6.099 28.042 19.538 0.000 -2.959 0.001 O2 KIA 1 KIA C4 C4 C 0 1 N N N -7.131 28.696 19.271 0.000 -1.743 0.001 C4 KIA 2 KIA C5 C5 C 0 1 N N N -7.875 29.258 20.316 1.275 -1.011 0.001 C5 KIA 3 KIA C6 C6 C 0 1 N N N -9.029 29.999 20.064 1.283 0.337 0.000 C6 KIA 4 KIA O3 O3 O 0 1 N N N -9.761 30.546 21.089 2.459 1.009 -0.000 O3 KIA 5 KIA C7 C7 C 0 1 N N N -9.512 31.869 21.570 3.654 0.226 -0.001 C7 KIA 6 KIA C1 C1 C 0 1 N N N -9.469 30.178 18.657 -0.000 1.082 0.001 C1 KIA 7 KIA O1 O1 O 0 1 N N N -10.496 30.833 18.388 -0.000 2.295 -0.000 O1 KIA 8 KIA C3 C3 C 0 1 N N N -7.511 28.843 17.934 -1.275 -1.011 -0.004 C3 KIA 9 KIA C2 C2 C 0 1 N N N -8.649 29.567 17.578 -1.283 0.337 0.001 C2 KIA 10 KIA O4 O4 O 0 1 N N N -9.015 29.701 16.263 -2.459 1.009 0.001 O4 KIA 11 KIA C8 C8 C 0 1 N N N -8.699 30.874 15.508 -3.654 0.226 0.001 C8 KIA 12 KIA H5 H5 H 0 1 N N N -7.549 29.115 21.336 2.208 -1.555 0.001 H5 KIA 13 KIA H7 H7 H 0 1 N N N -9.448 31.855 22.668 3.676 -0.403 -0.891 H7 KIA 14 KIA H7A H7A H 0 1 N N N -8.564 32.238 21.152 4.521 0.886 -0.001 H7A KIA 15 KIA H7B H7B H 0 1 N N N -10.333 32.532 21.260 3.677 -0.403 0.889 H7B KIA 16 KIA H3 H3 H 0 1 N N N -6.911 28.387 17.161 -2.208 -1.555 -0.008 H3 KIA 17 KIA H8 H8 H 0 1 N N N -8.618 31.736 16.186 -3.676 -0.403 -0.889 H8 KIA 18 KIA H8A H8A H 0 1 N N N -7.742 30.727 14.986 -3.676 -0.403 0.891 H8A KIA 19 KIA H8B H8B H 0 1 N N N -9.494 31.061 14.771 -4.521 0.886 0.001 H8B KIA 20 # # 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 KIA C4 O2 DOUB N N 1 KIA C3 C4 SING N N 2 KIA C4 C5 SING N N 3 KIA C6 C5 DOUB N N 4 KIA C5 H5 SING N N 5 KIA C1 C6 SING N N 6 KIA C6 O3 SING N N 7 KIA O3 C7 SING N N 8 KIA C7 H7 SING N N 9 KIA C7 H7A SING N N 10 KIA C7 H7B SING N N 11 KIA C2 C1 SING N N 12 KIA O1 C1 DOUB N N 13 KIA C2 C3 DOUB N N 14 KIA C3 H3 SING N N 15 KIA O4 C2 SING N N 16 KIA C8 O4 SING N N 17 KIA C8 H8 SING N N 18 KIA C8 H8A SING N N 19 KIA C8 H8B SING N N 20 # # 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 KIA SMILES ACDLabs 10.04 "O=C1C(OC)=CC(=O)C=C1OC" KIA SMILES_CANONICAL CACTVS 3.341 "COC1=CC(=O)C=C(OC)C1=O" KIA SMILES CACTVS 3.341 "COC1=CC(=O)C=C(OC)C1=O" KIA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC1=CC(=O)C=C(C1=O)OC" KIA SMILES "OpenEye OEToolkits" 1.5.0 "COC1=CC(=O)C=C(C1=O)OC" KIA InChI InChI 1.03 "InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3" KIA InChIKey InChI 1.03 OLBNOBQOQZRLMP-UHFFFAOYSA-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 KIA "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-dimethoxycyclohexa-2,5-diene-1,4-dione" KIA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,6-dimethoxycyclohexa-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 KIA "Create component" 2009-01-19 RCSB KIA "Modify descriptor" 2011-06-04 RCSB KIA "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KIA _pdbx_chem_comp_synonyms.name "2,6-dimethoxy-p-benzoquinone" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##