data_HMQ # _chem_comp.id HMQ _chem_comp.name "2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 200.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HMQ _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 3ZDS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 HMQ O5 O5 O 0 1 N N N -39.783 80.425 45.393 -2.446 2.685 -0.344 O5 HMQ 1 HMQ C5 C5 C 0 1 N N N -39.551 81.044 44.329 -1.761 1.727 -0.036 C5 HMQ 2 HMQ C6 C6 C 0 1 N N N -38.773 80.411 43.185 -0.407 1.548 -0.592 C6 HMQ 3 HMQ C4 C4 C 0 1 N N N -40.053 82.467 44.151 -2.256 0.710 0.911 C4 HMQ 4 HMQ C3 C3 C 0 1 N N N -39.799 83.123 43.003 -1.649 -0.468 0.977 C3 HMQ 5 HMQ C2 C2 C 0 1 N N R -38.842 82.604 41.933 -0.479 -0.831 0.118 C2 HMQ 6 HMQ O6 O6 O 0 1 N N N -37.563 83.220 42.123 -0.923 -1.714 -0.914 O6 HMQ 7 HMQ O7 O7 O 0 1 N N N -37.217 84.529 42.098 -1.618 -2.910 -0.420 O7 HMQ 8 HMQ O2 O2 O 0 1 N N N -39.376 82.980 40.675 0.486 -1.513 0.922 O2 HMQ 9 HMQ C1 C1 C 0 1 N N N -38.635 81.082 42.022 0.178 0.360 -0.509 C1 HMQ 10 HMQ C7 C7 C 0 1 N N N -38.032 80.349 40.841 1.568 0.203 -1.072 C7 HMQ 11 HMQ C8 C8 C 0 1 N N N -39.094 79.946 39.845 2.579 0.390 0.030 C8 HMQ 12 HMQ OD1 OD1 O 0 1 N N N -38.975 80.391 38.680 2.210 0.625 1.156 OD1 HMQ 13 HMQ OD2 OD2 O 0 1 N N N -40.023 79.186 40.209 3.891 0.293 -0.240 OD2 HMQ 14 HMQ H6 H6 H 0 1 N N N -38.334 79.431 43.303 0.103 2.375 -1.062 H6 HMQ 15 HMQ H4 H4 H 0 1 N N N -40.610 82.949 44.941 -3.103 0.923 1.546 H4 HMQ 16 HMQ H3 H3 H 0 1 N N N -40.298 84.065 42.830 -2.017 -1.198 1.682 H3 HMQ 17 HMQ H2 H2 H 0 1 N N N -38.803 82.672 39.982 0.157 -2.327 1.326 H2 HMQ 18 HMQ H71C H71C H 0 0 N N N -37.305 81.008 40.343 1.676 -0.793 -1.500 H71C HMQ 19 HMQ H72C H72C H 0 0 N N N -37.519 79.446 41.204 1.732 0.952 -1.847 H72C HMQ 20 HMQ HD2 HD2 H 0 1 N N N -40.599 79.014 39.473 4.501 0.421 0.499 HD2 HMQ 21 HMQ H7L H7L H 0 1 N N N -36.285 84.614 42.261 -1.918 -3.508 -1.118 H7L HMQ 22 # 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 HMQ O5 C5 DOUB N N 1 HMQ C5 C6 SING N N 2 HMQ C5 C4 SING N N 3 HMQ C6 C1 DOUB N N 4 HMQ C4 C3 DOUB N N 5 HMQ C3 C2 SING N N 6 HMQ C2 O6 SING N N 7 HMQ C2 O2 SING N N 8 HMQ C2 C1 SING N N 9 HMQ O6 O7 SING N N 10 HMQ C1 C7 SING N N 11 HMQ C7 C8 SING N N 12 HMQ C8 OD1 DOUB N N 13 HMQ C8 OD2 SING N N 14 HMQ C6 H6 SING N N 15 HMQ C4 H4 SING N N 16 HMQ C3 H3 SING N N 17 HMQ O2 H2 SING N N 18 HMQ C7 H71C SING N N 19 HMQ C7 H72C SING N N 20 HMQ OD2 HD2 SING N N 21 HMQ O7 H7L SING N N 22 # 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 HMQ SMILES ACDLabs 12.01 "O=C(O)CC1=CC(=O)C=CC1(O)OO" HMQ InChI InChI 1.03 "InChI=1S/C8H8O6/c9-6-1-2-8(12,14-13)5(3-6)4-7(10)11/h1-3,12-13H,4H2,(H,10,11)/t8-/m1/s1" HMQ InChIKey InChI 1.03 WRLJTDRVSAMRQB-MRVPVSSYSA-N HMQ SMILES_CANONICAL CACTVS 3.385 "OO[C@]1(O)C=CC(=O)C=C1CC(O)=O" HMQ SMILES CACTVS 3.385 "OO[C]1(O)C=CC(=O)C=C1CC(O)=O" HMQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1=C[C@@](C(=CC1=O)CC(=O)O)(O)OO" HMQ SMILES "OpenEye OEToolkits" 1.9.2 "C1=CC(C(=CC1=O)CC(=O)O)(O)OO" # 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 HMQ "SYSTEMATIC NAME" ACDLabs 12.01 "[(6R)-6-hydroperoxy-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid" HMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic 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 HMQ "Create component" 2012-12-04 EBI HMQ "Other modification" 2013-05-22 EBI HMQ "Initial release" 2013-07-24 RCSB HMQ "Modify descriptor" 2014-09-05 RCSB #