data_MCW # _chem_comp.id MCW _chem_comp.name 2-methoxycyclohexa-2,5-diene-1,4-dione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 138.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MCW _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 3HSW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MCW C7 C7 C 0 1 N N N -33.428 18.242 -8.124 2.454 1.729 -0.000 C7 MCW 1 MCW O3 O3 O 0 1 N N N -34.256 18.635 -6.956 2.088 0.348 0.002 O3 MCW 2 MCW C6 C6 C 0 1 N N N -35.604 18.312 -6.965 0.765 0.062 0.002 C6 MCW 3 MCW C5 C5 C 0 1 N N N -36.307 18.121 -8.156 -0.143 1.061 -0.000 C5 MCW 4 MCW C3 C3 C 0 1 N N N -37.638 17.789 -8.119 -1.577 0.749 -0.000 C3 MCW 5 MCW O1 O1 O 0 1 N N N -38.259 17.627 -9.140 -2.393 1.650 -0.002 O1 MCW 6 MCW C1 C1 C 0 1 N N N -38.319 17.653 -6.950 -2.031 -0.658 0.002 C1 MCW 7 MCW C2 C2 C 0 1 N N N -37.645 17.855 -5.760 -1.137 -1.655 0.004 C2 MCW 8 MCW C4 C4 C 0 1 N N N -36.299 18.180 -5.764 0.308 -1.350 -0.002 C4 MCW 9 MCW O2 O2 O 0 1 N N N -35.752 18.338 -4.681 1.120 -2.252 -0.004 O2 MCW 10 MCW H7 H7 H 0 1 N N N -34.069 18.145 -9.013 3.540 1.817 0.000 H7 MCW 11 MCW H7A H7A H 0 1 N N N -32.663 19.011 -8.306 2.050 2.210 -0.891 H7A MCW 12 MCW H7B H7B H 0 1 N N N -32.938 17.279 -7.918 2.049 2.214 0.889 H7B MCW 13 MCW H5 H5 H 0 1 N N N -35.804 18.234 -9.105 0.186 2.090 -0.002 H5 MCW 14 MCW H1 H1 H 0 1 N N N -39.367 17.392 -6.951 -3.088 -0.883 0.002 H1 MCW 15 MCW H2 H2 H 0 1 N N N -38.171 17.759 -4.822 -1.472 -2.681 0.006 H2 MCW 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 MCW C7 O3 SING N N 1 MCW O3 C6 SING N N 2 MCW C6 C5 DOUB N N 3 MCW C6 C4 SING N N 4 MCW C5 C3 SING N N 5 MCW C3 O1 DOUB N N 6 MCW C3 C1 SING N N 7 MCW C1 C2 DOUB N N 8 MCW C2 C4 SING N N 9 MCW C4 O2 DOUB N N 10 MCW C7 H7 SING N N 11 MCW C7 H7A SING N N 12 MCW C7 H7B SING N N 13 MCW C5 H5 SING N N 14 MCW C1 H1 SING N N 15 MCW C2 H2 SING N N 16 # 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 MCW SMILES ACDLabs 10.04 "O=C1C=CC(=O)C=C1OC" MCW SMILES_CANONICAL CACTVS 3.341 "COC1=CC(=O)C=CC1=O" MCW SMILES CACTVS 3.341 "COC1=CC(=O)C=CC1=O" MCW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC1=CC(=O)C=CC1=O" MCW SMILES "OpenEye OEToolkits" 1.5.0 "COC1=CC(=O)C=CC1=O" MCW InChI InChI 1.03 "InChI=1S/C7H6O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3" MCW InChIKey InChI 1.03 ZJKWJHONFFKJHG-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 MCW "SYSTEMATIC NAME" ACDLabs 10.04 2-methoxycyclohexa-2,5-diene-1,4-dione MCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methoxycyclohexa-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 MCW "Create component" 2009-06-12 PDBJ MCW "Modify descriptor" 2011-06-04 RCSB #