data_F6Y # _chem_comp.id F6Y _chem_comp.name ;3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXYLIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H12 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-30 _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 376.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F6Y _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 2XN6 _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 F6Y O1 O1 O 0 1 N N N 1.504 -13.486 24.579 1.111 0.035 3.985 O1 F6Y 1 F6Y C1 C1 C 0 1 N N N 0.971 -12.537 24.027 0.817 0.026 2.807 C1 F6Y 2 F6Y C2 C2 C 0 1 Y N N 0.141 -11.482 24.661 1.779 0.032 1.701 C2 F6Y 3 F6Y C3 C3 C 0 1 Y N N -0.222 -11.295 25.988 3.177 0.047 1.706 C3 F6Y 4 F6Y C4 C4 C 0 1 Y N N -1.025 -10.191 26.290 3.810 0.048 0.475 C4 F6Y 5 F6Y O2 O2 O 0 1 N N N 1.031 -12.238 22.603 -0.440 0.005 2.324 O2 F6Y 6 F6Y C5 C5 C 0 1 N N R 0.261 -11.052 22.319 -0.393 0.001 0.867 C5 F6Y 7 F6Y C6 C6 C 0 1 Y N N 1.131 -9.957 21.762 -1.050 -1.249 0.346 C6 F6Y 8 F6Y C7 C7 C 0 1 Y N N 2.476 -9.855 22.122 -0.805 -2.456 0.978 C7 F6Y 9 F6Y C8 C8 C 0 1 Y N N 3.264 -8.832 21.597 -1.398 -3.615 0.518 C8 F6Y 10 F6Y C9 C9 C 0 1 Y N N 2.710 -7.907 20.715 -2.243 -3.573 -0.582 C9 F6Y 11 F6Y O3 O3 O 0 1 N N N 3.478 -6.906 20.201 -2.828 -4.713 -1.035 O3 F6Y 12 F6Y C11 C11 C 0 1 Y N N 1.368 -8.007 20.358 -2.489 -2.367 -1.217 C11 F6Y 13 F6Y C12 C12 C 0 1 Y N N 0.582 -9.029 20.884 -1.891 -1.201 -0.754 C12 F6Y 14 F6Y O4 O4 O 0 1 N N N -0.740 -9.128 20.529 -2.141 -0.033 -1.391 O4 F6Y 15 F6Y C13 C13 C 0 1 Y N N -1.356 -10.355 20.544 -1.927 1.147 -0.762 C13 F6Y 16 F6Y C14 C14 C 0 1 Y N N -2.430 -10.601 19.692 -2.560 2.291 -1.232 C14 F6Y 17 F6Y C15 C15 C 0 1 Y N N -3.058 -11.844 19.703 -2.354 3.507 -0.603 C15 F6Y 18 F6Y O5 O5 O 0 1 N N N -4.108 -12.084 18.870 -2.974 4.626 -1.063 O5 F6Y 19 F6Y C16 C16 C 0 1 Y N N -2.607 -12.840 20.567 -1.515 3.582 0.500 C16 F6Y 20 F6Y C17 C17 C 0 1 Y N N -1.531 -12.593 21.419 -0.886 2.444 0.966 C17 F6Y 21 F6Y C18 C18 C 0 1 Y N N -0.899 -11.348 21.406 -1.089 1.227 0.339 C18 F6Y 22 F6Y C19 C19 C 0 1 Y N N -0.258 -10.633 23.666 1.057 0.019 0.493 C19 F6Y 23 F6Y C20 C20 C 0 1 Y N N -1.058 -9.533 23.950 1.688 0.020 -0.729 C20 F6Y 24 F6Y C21 C21 C 0 1 Y N N -1.435 -9.312 25.277 3.091 0.035 -0.719 C21 F6Y 25 F6Y C22 C22 C 0 1 N N N -2.308 -8.135 25.608 3.824 0.038 -2.004 C22 F6Y 26 F6Y O6 O6 O 0 1 N N N -1.801 -7.101 26.011 3.211 0.027 -3.053 O6 F6Y 27 F6Y O7 O7 O 0 1 N Y N -3.629 -8.245 25.455 5.171 0.052 -2.012 O7 F6Y 28 F6Y H3 H3 H 0 1 N N N 0.104 -11.977 26.759 3.738 0.057 2.629 H3 F6Y 29 F6Y H4 H4 H 0 1 N N N -1.332 -10.014 27.310 4.889 0.060 0.438 H4 F6Y 30 F6Y H7 H7 H 0 1 N N N 2.906 -10.569 22.808 -0.148 -2.491 1.834 H7 F6Y 31 F6Y H8 H8 H 0 1 N N N 4.305 -8.756 21.874 -1.203 -4.555 1.014 H8 F6Y 32 F6Y HA HA H 0 1 N N N 3.657 -6.264 20.878 -3.686 -4.902 -0.632 HA F6Y 33 F6Y H11 H11 H 0 1 N N N 0.937 -7.292 19.673 -3.147 -2.332 -2.073 H11 F6Y 34 F6Y H14 H14 H 0 1 N N N -2.776 -9.827 19.022 -3.212 2.232 -2.091 H14 F6Y 35 F6Y H5 H5 H 0 1 N N N -4.909 -12.140 19.378 -3.839 4.789 -0.663 H5 F6Y 36 F6Y H16 H16 H 0 1 N N N -3.092 -13.805 20.577 -1.353 4.529 0.993 H16 F6Y 37 F6Y H17 H17 H 0 1 N N N -1.186 -13.366 22.090 -0.233 2.504 1.824 H17 F6Y 38 F6Y H20 H20 H 0 1 N N N -1.380 -8.866 23.165 1.129 0.010 -1.653 H20 F6Y 39 F6Y H71 H71 H 0 1 N N N -4.046 -7.428 25.702 5.605 0.053 -2.876 H71 F6Y 40 # 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 F6Y O1 C1 DOUB N N 1 F6Y C1 C2 SING N N 2 F6Y C1 O2 SING N N 3 F6Y C2 C3 SING Y N 4 F6Y C2 C19 DOUB Y N 5 F6Y C3 C4 DOUB Y N 6 F6Y C4 C21 SING Y N 7 F6Y O2 C5 SING N N 8 F6Y C5 C6 SING N N 9 F6Y C5 C18 SING N N 10 F6Y C5 C19 SING N N 11 F6Y C6 C7 SING Y N 12 F6Y C6 C12 DOUB Y N 13 F6Y C7 C8 DOUB Y N 14 F6Y C8 C9 SING Y N 15 F6Y C9 O3 SING N N 16 F6Y C9 C11 DOUB Y N 17 F6Y C11 C12 SING Y N 18 F6Y C12 O4 SING N N 19 F6Y O4 C13 SING N N 20 F6Y C13 C14 DOUB Y N 21 F6Y C13 C18 SING Y N 22 F6Y C14 C15 SING Y N 23 F6Y C15 O5 SING N N 24 F6Y C15 C16 DOUB Y N 25 F6Y C16 C17 SING Y N 26 F6Y C17 C18 DOUB Y N 27 F6Y C19 C20 SING Y N 28 F6Y C20 C21 DOUB Y N 29 F6Y C21 C22 SING N N 30 F6Y C22 O6 DOUB N N 31 F6Y C22 O7 SING N N 32 F6Y C3 H3 SING N N 33 F6Y C4 H4 SING N N 34 F6Y C7 H7 SING N N 35 F6Y C8 H8 SING N N 36 F6Y O3 HA SING N N 37 F6Y C11 H11 SING N N 38 F6Y C14 H14 SING N N 39 F6Y O5 H5 SING N N 40 F6Y C16 H16 SING N N 41 F6Y C17 H17 SING N N 42 F6Y C20 H20 SING N N 43 F6Y O7 H71 SING N N 44 # 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 F6Y SMILES ACDLabs 10.04 "O=C(O)c5cc1c(C(=O)OC13c4ccc(O)cc4Oc2cc(O)ccc23)cc5" F6Y SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1ccc2C(=O)O[C@]3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1" F6Y SMILES CACTVS 3.352 "OC(=O)c1ccc2C(=O)O[C]3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1" F6Y SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc2c(cc1C(=O)O)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O" F6Y SMILES "OpenEye OEToolkits" 1.6.1 "c1cc2c(cc1C(=O)O)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O" F6Y InChI InChI 1.03 "InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)" F6Y InChIKey InChI 1.03 BZTDTCNHAFUJOG-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 F6Y "SYSTEMATIC NAME" ACDLabs 10.04 ;3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid ; F6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 ;3',6'-dihydroxy-1-oxo-spiro[2-benzofuran-3,9'-xanthene]-5-carboxylic 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 F6Y "Create component" 2010-07-30 EBI F6Y "Modify aromatic_flag" 2011-06-04 RCSB F6Y "Modify descriptor" 2011-06-04 RCSB #