data_LU2 # _chem_comp.id LU2 _chem_comp.name "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Luteolin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 286.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LU2 _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 3SZ1 _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 LU2 C1 C1 C 0 1 Y N N 36.806 -22.340 41.843 -2.363 -1.831 -0.009 C1 LU2 1 LU2 O1 O1 O 0 1 N N N 34.718 -21.441 41.473 -4.455 -2.948 -0.018 O1 LU2 2 LU2 C2 C2 C 0 1 Y N N 35.923 -21.287 42.011 -3.748 -1.789 -0.017 C2 LU2 3 LU2 O2 O2 O 0 1 N N N 37.802 -18.880 44.015 -4.365 1.803 -0.028 O2 LU2 4 LU2 C3 C3 C 0 1 Y N N 36.252 -20.127 42.722 -4.421 -0.572 -0.023 C3 LU2 5 LU2 O3 O3 O 0 1 N N N 40.211 -20.142 44.381 -2.050 2.916 -0.017 O3 LU2 6 LU2 C4 C4 C 0 1 Y N N 37.527 -20.030 43.317 -3.711 0.614 -0.021 C4 LU2 7 LU2 O4 O4 O 0 1 N N N 38.841 -23.411 42.194 -0.284 -0.674 -0.000 O4 LU2 8 LU2 C5 C5 C 0 1 Y N N 38.475 -21.118 43.159 -2.311 0.580 -0.014 C5 LU2 9 LU2 O5 O5 O 0 1 N N N 44.417 -25.655 42.520 4.494 -2.256 0.026 O5 LU2 10 LU2 C6 C6 C 0 1 Y N N 38.064 -22.285 42.405 -1.633 -0.652 -0.007 C6 LU2 11 LU2 O6 O6 O 0 1 N N N 43.184 -27.951 41.842 6.043 0.018 0.033 O6 LU2 12 LU2 C7 C7 C 0 1 N N N 39.783 -21.115 43.722 -1.515 1.819 -0.011 C7 LU2 13 LU2 C8 C8 C 0 1 N N N 40.600 -22.262 43.519 -0.106 1.689 -0.003 C8 LU2 14 LU2 C9 C9 C 0 1 N N N 40.116 -23.394 42.749 0.452 0.448 0.003 C9 LU2 15 LU2 C10 C10 C 0 1 Y N N 40.902 -24.546 42.512 1.923 0.333 0.011 C10 LU2 16 LU2 C11 C11 C 0 1 Y N N 42.325 -24.488 42.640 2.526 -0.928 0.015 C11 LU2 17 LU2 C12 C12 C 0 1 Y N N 43.074 -25.655 42.408 3.904 -1.031 0.022 C12 LU2 18 LU2 C13 C13 C 0 1 Y N N 42.432 -26.852 42.046 4.689 0.121 0.025 C13 LU2 19 LU2 C14 C14 C 0 1 Y N N 41.036 -26.920 41.898 4.090 1.373 0.022 C14 LU2 20 LU2 C15 C15 C 0 1 Y N N 40.271 -25.767 42.150 2.716 1.483 0.008 C15 LU2 21 LU2 H1 H1 H 0 1 N N N 36.509 -23.206 41.271 -1.851 -2.782 0.000 H1 LU2 22 LU2 HO1 HO1 H 0 1 N N N 34.193 -20.668 41.644 -4.665 -3.282 0.865 HO1 LU2 23 LU2 HO2 HO2 H 0 1 N N N 38.685 -18.923 44.362 -4.560 2.149 0.854 HO2 LU2 24 LU2 H3 H3 H 0 1 N N N 35.541 -19.319 42.813 -5.501 -0.554 -0.029 H3 LU2 25 LU2 HO5 HO5 H 0 1 N N N 44.751 -26.523 42.329 4.670 -2.611 -0.856 HO5 LU2 26 LU2 HO6 HO6 H 0 1 N N N 42.623 -28.680 41.605 6.440 -0.012 -0.848 HO6 LU2 27 LU2 H8 H8 H 0 1 N N N 41.593 -22.291 43.943 0.521 2.568 -0.001 H8 LU2 28 LU2 H11 H11 H 0 1 N N N 42.816 -23.564 42.910 1.917 -1.820 0.013 H11 LU2 29 LU2 H14 H14 H 0 1 N N N 40.559 -27.841 41.596 4.702 2.263 0.025 H14 LU2 30 LU2 H15 H15 H 0 1 N N N 39.195 -25.810 42.068 2.252 2.458 0.005 H15 LU2 31 # # 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 LU2 C1 C2 DOUB Y N 1 LU2 C1 C6 SING Y N 2 LU2 C1 H1 SING N N 3 LU2 O1 C2 SING N N 4 LU2 O1 HO1 SING N N 5 LU2 C2 C3 SING Y N 6 LU2 C4 O2 SING N N 7 LU2 O2 HO2 SING N N 8 LU2 C3 C4 DOUB Y N 9 LU2 C3 H3 SING N N 10 LU2 C7 O3 DOUB N N 11 LU2 C5 C4 SING Y N 12 LU2 O4 C6 SING N N 13 LU2 O4 C9 SING N N 14 LU2 C6 C5 DOUB Y N 15 LU2 C5 C7 SING N N 16 LU2 C12 O5 SING N N 17 LU2 O5 HO5 SING N N 18 LU2 O6 C13 SING N N 19 LU2 O6 HO6 SING N N 20 LU2 C8 C7 SING N N 21 LU2 C9 C8 DOUB N N 22 LU2 C8 H8 SING N N 23 LU2 C10 C9 SING N N 24 LU2 C15 C10 DOUB Y N 25 LU2 C10 C11 SING Y N 26 LU2 C12 C11 DOUB Y N 27 LU2 C11 H11 SING N N 28 LU2 C13 C12 SING Y N 29 LU2 C14 C13 DOUB Y N 30 LU2 C14 C15 SING Y N 31 LU2 C14 H14 SING N N 32 LU2 C15 H15 SING N N 33 # # 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 LU2 SMILES ACDLabs 12.01 "O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cc(O)cc3O" LU2 InChI InChI 1.03 "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H" LU2 InChIKey InChI 1.03 IQPNAANSBPBGFQ-UHFFFAOYSA-N LU2 SMILES_CANONICAL CACTVS 3.370 "Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3" LU2 SMILES CACTVS 3.370 "Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3" LU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O" LU2 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)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 LU2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" LU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LU2 "Create component" 2011-07-20 RCSB LU2 "Modify synonyms" 2012-01-24 RCSB LU2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LU2 _pdbx_chem_comp_synonyms.name Luteolin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##