data_F6Z # _chem_comp.id F6Z _chem_comp.name ;3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-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 F6Z _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 2XN7 _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 F6Z O1 O1 O 0 1 N N N -0.985 -7.108 -0.210 1.658 0.022 3.402 O1 F6Z 1 F6Z C1 C1 C 0 1 N N N -0.727 -7.345 0.959 1.125 0.017 2.310 C1 F6Z 2 F6Z C2 C2 C 0 1 Y N N -1.162 -8.518 1.764 1.834 0.014 1.031 C2 F6Z 3 F6Z C3 C3 C 0 1 Y N N -1.766 -9.706 1.388 3.200 0.016 0.743 C3 F6Z 4 F6Z C4 C4 C 0 1 Y N N -2.040 -10.644 2.375 3.558 0.013 -0.610 C4 F6Z 5 F6Z O2 O2 O 0 1 N N N 0.068 -6.501 1.840 -0.206 0.007 2.101 O2 F6Z 6 F6Z C5 C5 C 0 1 N N S -0.171 -6.902 3.206 -0.464 0.003 0.666 C5 F6Z 7 F6Z C6 C6 C 0 1 Y N N -0.989 -5.829 3.860 -1.244 1.235 0.293 C6 F6Z 8 F6Z C7 C7 C 0 1 Y N N -2.310 -5.657 3.495 -0.901 2.451 0.859 C7 F6Z 9 F6Z C8 C8 C 0 1 Y N N -3.068 -4.656 4.089 -1.603 3.594 0.532 C8 F6Z 10 F6Z C9 C9 C 0 1 Y N N -2.529 -3.804 5.045 -2.658 3.526 -0.367 C9 F6Z 11 F6Z O3 O3 O 0 1 N N N -3.330 -2.842 5.586 -3.351 4.650 -0.689 O3 F6Z 12 F6Z C11 C11 C 0 1 Y N N -1.197 -3.928 5.438 -3.003 2.312 -0.936 C11 F6Z 13 F6Z C12 C12 C 0 1 Y N N -0.395 -4.915 4.873 -2.295 1.162 -0.608 C12 F6Z 14 F6Z O4 O4 O 0 1 N N N 0.918 -5.052 5.249 -2.646 -0.015 -1.177 O4 F6Z 15 F6Z C13 C13 C 0 1 Y N N 1.551 -6.252 5.045 -2.278 -1.186 -0.604 C13 F6Z 16 F6Z C14 C14 C 0 1 Y N N 2.676 -6.613 5.777 -2.969 -2.347 -0.930 C14 F6Z 17 F6Z C15 C15 C 0 1 Y N N 3.288 -7.844 5.542 -2.608 -3.554 -0.356 C15 F6Z 18 F6Z O5 O5 O 0 1 N N N 4.387 -8.208 6.252 -3.283 -4.689 -0.677 O5 F6Z 19 F6Z C16 C16 C 0 1 Y N N 2.803 -8.730 4.587 -1.554 -3.604 0.546 C16 F6Z 20 F6Z C17 C17 C 0 1 Y N N 1.684 -8.415 3.833 -0.869 -2.450 0.869 C17 F6Z 21 F6Z C18 C18 C 0 1 Y N N 1.049 -7.196 4.018 -1.226 -1.241 0.297 C18 F6Z 22 F6Z C19 C19 C 0 1 Y N N -0.848 -8.244 3.060 0.876 0.007 -0.002 C19 F6Z 23 F6Z C20 C20 C 0 1 Y N N -1.101 -9.172 4.060 1.237 0.004 -1.332 C20 F6Z 24 F6Z C21 C21 C 0 1 Y N N -1.713 -10.376 3.707 2.595 0.007 -1.620 C21 F6Z 25 F6Z O6 O6 O 0 1 N N N -2.571 -12.449 0.912 5.839 0.020 -0.110 O6 F6Z 26 F6Z C25 C25 C 0 1 N N N -2.695 -11.944 2.018 4.989 0.015 -0.978 C25 F6Z 27 F6Z O7 O7 O 0 1 N Y N -3.459 -12.551 2.977 5.351 0.012 -2.275 O7 F6Z 28 F6Z H3 H3 H 0 1 N N N -2.017 -9.898 0.355 3.944 0.021 1.526 H3 F6Z 29 F6Z H21 H21 H 0 1 N N N -1.936 -11.107 4.470 2.915 0.005 -2.652 H21 F6Z 30 F6Z H7 H7 H 0 1 N N N -2.753 -6.300 2.749 -0.081 2.506 1.559 H7 F6Z 31 F6Z H8 H8 H 0 1 N N N -4.102 -4.537 3.801 -1.332 4.540 0.977 H8 F6Z 32 F6Z HA HA H 0 1 N N N -3.516 -3.057 6.492 -2.993 5.129 -1.449 HA F6Z 33 F6Z H11 H11 H 0 1 N N N -0.788 -3.259 6.180 -3.824 2.257 -1.636 H11 F6Z 34 F6Z H14 H14 H 0 1 N N N 3.075 -5.943 6.525 -3.789 -2.307 -1.632 H14 F6Z 35 F6Z H5 H5 H 0 1 N N N 5.130 -8.293 5.666 -2.916 -5.165 -1.434 H5 F6Z 36 F6Z H16 H16 H 0 1 N N N 3.304 -9.674 4.431 -1.271 -4.544 0.995 H16 F6Z 37 F6Z H17 H17 H 0 1 N N N 1.307 -9.117 3.103 -0.049 -2.490 1.572 H17 F6Z 38 F6Z H20 H20 H 0 1 N N N -0.831 -8.968 5.086 0.495 -0.001 -2.117 H20 F6Z 39 F6Z H71 H71 H 0 1 N N N -3.825 -13.355 2.629 6.299 0.013 -2.467 H71 F6Z 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 F6Z O1 C1 DOUB N N 1 F6Z C1 C2 SING N N 2 F6Z C1 O2 SING N N 3 F6Z C2 C3 SING Y N 4 F6Z C2 C19 DOUB Y N 5 F6Z C3 C4 DOUB Y N 6 F6Z C4 C21 SING Y N 7 F6Z C4 C25 SING N N 8 F6Z O2 C5 SING N N 9 F6Z C5 C6 SING N N 10 F6Z C5 C18 SING N N 11 F6Z C5 C19 SING N N 12 F6Z C6 C7 SING Y N 13 F6Z C6 C12 DOUB Y N 14 F6Z C7 C8 DOUB Y N 15 F6Z C8 C9 SING Y N 16 F6Z C9 O3 SING N N 17 F6Z C9 C11 DOUB Y N 18 F6Z C11 C12 SING Y N 19 F6Z C12 O4 SING N N 20 F6Z O4 C13 SING N N 21 F6Z C13 C14 DOUB Y N 22 F6Z C13 C18 SING Y N 23 F6Z C14 C15 SING Y N 24 F6Z C15 O5 SING N N 25 F6Z C15 C16 DOUB Y N 26 F6Z C16 C17 SING Y N 27 F6Z C17 C18 DOUB Y N 28 F6Z C19 C20 SING Y N 29 F6Z C20 C21 DOUB Y N 30 F6Z O6 C25 DOUB N N 31 F6Z C25 O7 SING N N 32 F6Z C3 H3 SING N N 33 F6Z C21 H21 SING N N 34 F6Z C7 H7 SING N N 35 F6Z C8 H8 SING N N 36 F6Z O3 HA SING N N 37 F6Z C11 H11 SING N N 38 F6Z C14 H14 SING N N 39 F6Z O5 H5 SING N N 40 F6Z C16 H16 SING N N 41 F6Z C17 H17 SING N N 42 F6Z C20 H20 SING N N 43 F6Z 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 F6Z SMILES ACDLabs 10.04 "O=C(O)c1cc2c(cc1)C4(OC2=O)c5ccc(O)cc5Oc3cc(O)ccc34" F6Z SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1ccc2c(c1)C(=O)O[C@@]23c4ccc(O)cc4Oc5cc(O)ccc35" F6Z SMILES CACTVS 3.352 "OC(=O)c1ccc2c(c1)C(=O)O[C]23c4ccc(O)cc4Oc5cc(O)ccc35" F6Z SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc2c(cc1C(=O)O)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O" F6Z SMILES "OpenEye OEToolkits" 1.6.1 "c1cc2c(cc1C(=O)O)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O" F6Z InChI InChI 1.03 "InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)" F6Z InChIKey InChI 1.03 NJYVEMPWNAYQQN-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 F6Z "SYSTEMATIC NAME" ACDLabs 10.04 ;3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid ; F6Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 ;3',6'-dihydroxy-3-oxo-spiro[2-benzofuran-1,9'-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 F6Z "Create component" 2010-07-30 EBI F6Z "Modify aromatic_flag" 2011-06-04 RCSB F6Z "Modify descriptor" 2011-06-04 RCSB #