data_KJY # _chem_comp.id KJY _chem_comp.name "2,4-dihydroxy-3,6-dimethylbenzaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-19 _chem_comp.pdbx_modified_date 2019-08-09 _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 166.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJY _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 6NET _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 KJY C4 C1 C 0 1 N N N 45.038 53.555 105.077 -1.326 2.718 0.007 C4 KJY 1 KJY C5 C2 C 0 1 Y N N 46.543 51.712 105.926 0.916 1.641 -0.007 C5 KJY 2 KJY C6 C3 C 0 1 Y N N 47.059 50.903 106.937 1.743 0.521 -0.015 C6 KJY 3 KJY C7 C4 C 0 1 Y N N 46.554 50.961 108.238 1.195 -0.754 -0.019 C7 KJY 4 KJY C8 C5 C 0 1 N N N 47.119 50.125 109.354 2.095 -1.962 -0.027 C8 KJY 5 KJY C C6 C 0 1 Y N N 45.511 51.854 108.492 -0.180 -0.915 -0.014 C KJY 6 KJY O O1 O 0 1 N N N 45.036 51.820 109.773 -0.721 -2.158 -0.017 O KJY 7 KJY C1 C7 C 0 1 Y N N 45.006 52.706 107.484 -1.012 0.219 -0.006 C1 KJY 8 KJY C2 C8 C 0 1 N N N 43.873 53.609 107.815 -2.469 0.063 -0.001 C2 KJY 9 KJY C3 C9 C 0 1 Y N N 45.531 52.645 106.178 -0.441 1.499 -0.002 C3 KJY 10 KJY O1 O2 O 0 1 N N N 43.327 53.638 108.916 -2.960 -1.046 -0.003 O1 KJY 11 KJY O2 O3 O 0 1 N N N 48.108 50.039 106.757 3.090 0.676 -0.021 O2 KJY 12 KJY H2 H1 H 0 1 N N N 44.201 53.074 104.550 -1.543 3.017 -1.019 H2 KJY 13 KJY H4 H2 H 0 1 N N N 44.698 54.506 105.512 -2.257 2.487 0.523 H4 KJY 14 KJY H3 H3 H 0 1 N N N 45.856 53.748 104.367 -0.817 3.533 0.522 H3 KJY 15 KJY H5 H4 H 0 1 N N N 46.934 51.616 104.924 1.352 2.630 0.000 H5 KJY 16 KJY H9 H5 H 0 1 N N N 47.938 50.672 109.844 2.316 -2.258 0.998 H9 KJY 17 KJY H8 H6 H 0 1 N N N 46.329 49.912 110.089 1.597 -2.783 -0.543 H8 KJY 18 KJY H7 H7 H 0 1 N N N 47.503 49.179 108.945 3.024 -1.719 -0.544 H7 KJY 19 KJY H1 H8 H 0 1 N N N 44.313 52.430 109.859 -0.875 -2.523 0.865 H1 KJY 20 KJY H H9 H 0 1 N N N 43.510 54.276 107.047 -3.105 0.936 0.005 H KJY 21 KJY H6 H10 H 0 1 N N N 48.293 49.590 107.574 3.485 0.717 0.861 H6 KJY 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 KJY C4 C3 SING N N 1 KJY C5 C3 DOUB Y N 2 KJY C5 C6 SING Y N 3 KJY C3 C1 SING Y N 4 KJY O2 C6 SING N N 5 KJY C6 C7 DOUB Y N 6 KJY C1 C2 SING N N 7 KJY C1 C DOUB Y N 8 KJY C2 O1 DOUB N N 9 KJY C7 C SING Y N 10 KJY C7 C8 SING N N 11 KJY C O SING N N 12 KJY C4 H2 SING N N 13 KJY C4 H4 SING N N 14 KJY C4 H3 SING N N 15 KJY C5 H5 SING N N 16 KJY C8 H9 SING N N 17 KJY C8 H8 SING N N 18 KJY C8 H7 SING N N 19 KJY O H1 SING N N 20 KJY C2 H SING N N 21 KJY O2 H6 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 KJY SMILES ACDLabs 12.01 "Cc1cc(c(c(O)c1C=O)C)O" KJY InChI InChI 1.03 "InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3" KJY InChIKey InChI 1.03 XOAAGSCMGLMPKG-UHFFFAOYSA-N KJY SMILES_CANONICAL CACTVS 3.385 "Cc1cc(O)c(C)c(O)c1C=O" KJY SMILES CACTVS 3.385 "Cc1cc(O)c(C)c(O)c1C=O" KJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(c(c1C=O)O)C)O" KJY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(c(c1C=O)O)C)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 KJY "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dihydroxy-3,6-dimethylbenzaldehyde" KJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,6-dimethyl-2,4-bis(oxidanyl)benzaldehyde" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJY "Create component" 2018-12-19 RCSB KJY "Initial release" 2019-08-14 RCSB ##