data_HQN # _chem_comp.id HQN _chem_comp.name benzene-1,2,4-triol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-05 _chem_comp.pdbx_modified_date 2011-08-12 _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 126.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQN _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 3O6J _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 HQN C1 C1 C 0 1 Y N N 25.000 61.006 291.122 0.649 1.068 0.001 C1 HQN 1 HQN O1 O1 O 0 1 N N N 24.182 58.930 294.020 -2.435 -0.876 0.050 O1 HQN 2 HQN C2 C2 C 0 1 Y N N 24.331 60.531 292.251 -0.702 0.759 0.024 C2 HQN 3 HQN O2 O2 O 0 1 N N N 23.241 61.118 292.810 -1.627 1.755 0.045 O2 HQN 4 HQN C3 C3 C 0 1 Y N N 24.848 59.345 292.922 -1.110 -0.571 0.026 C3 HQN 5 HQN O3 O3 O 0 1 N N N 26.788 60.799 289.523 2.917 0.352 -0.049 O3 HQN 6 HQN C4 C4 C 0 1 Y N N 25.959 58.701 292.409 -0.165 -1.584 0.005 C4 HQN 7 HQN C5 C5 C 0 1 Y N N 26.603 59.196 291.266 1.182 -1.275 -0.019 C5 HQN 8 HQN C6 C6 C 0 1 Y N N 26.136 60.340 290.633 1.591 0.051 -0.026 C6 HQN 9 HQN H1 H1 H 0 1 N N N 24.641 61.893 290.620 0.968 2.100 -0.001 H1 HQN 10 HQN HO1 HO1 H 0 1 N N N 24.604 58.155 294.373 -2.835 -0.961 -0.827 HO1 HQN 11 HQN HO2 HO2 H 0 1 N N N 22.963 60.615 293.567 -1.911 2.047 -0.833 HO2 HQN 12 HQN HO3 HO3 H 0 1 N N N 27.528 60.234 289.334 3.317 0.432 0.828 HO3 HQN 13 HQN H4 H4 H 0 1 N N N 26.333 57.811 292.892 -0.482 -2.617 0.007 H4 HQN 14 HQN H5 H5 H 0 1 N N N 27.469 58.683 290.875 1.917 -2.066 -0.035 H5 HQN 15 # 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 HQN C6 C1 DOUB Y N 1 HQN C1 C2 SING Y N 2 HQN C1 H1 SING N N 3 HQN C3 O1 SING N N 4 HQN O1 HO1 SING N N 5 HQN C2 O2 SING N N 6 HQN C2 C3 DOUB Y N 7 HQN O2 HO2 SING N N 8 HQN C4 C3 SING Y N 9 HQN O3 C6 SING N N 10 HQN O3 HO3 SING N N 11 HQN C5 C4 DOUB Y N 12 HQN C4 H4 SING N N 13 HQN C6 C5 SING Y N 14 HQN C5 H5 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 HQN SMILES ACDLabs 12.01 "Oc1cc(O)c(O)cc1" HQN SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(O)c(O)c1" HQN SMILES CACTVS 3.370 "Oc1ccc(O)c(O)c1" HQN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1O)O)O" HQN SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1O)O)O" HQN InChI InChI 1.03 "InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H" HQN InChIKey InChI 1.03 GGNQRNBDZQJCCN-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 HQN "SYSTEMATIC NAME" ACDLabs 12.01 benzene-1,2,4-triol HQN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 benzene-1,2,4-triol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HQN "Create component" 2010-08-05 RCSB HQN "Modify aromatic_flag" 2011-06-04 RCSB HQN "Modify descriptor" 2011-06-04 RCSB #