data_FGT # _chem_comp.id FGT _chem_comp.name "3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms phenolphthalein _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-30 _chem_comp.pdbx_modified_date 2021-03-01 _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 318.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGT _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 6GYJ _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 FGT C16 C1 C 0 1 Y N N 94.940 -11.677 38.135 -1.798 1.291 1.225 C16 FGT 1 FGT C15 C2 C 0 1 Y N N 94.161 -11.910 37.018 -1.238 0.555 0.197 C15 FGT 2 FGT C10 C3 C 0 1 Y N N 91.743 -12.743 39.104 1.805 0.586 -1.062 C10 FGT 3 FGT C11 C4 C 0 1 Y N N 91.428 -13.120 40.395 2.934 1.348 -1.295 C11 FGT 4 FGT C13 C5 C 0 1 Y N N 93.152 -14.781 40.329 2.921 2.060 0.999 C13 FGT 5 FGT C14 C6 C 0 1 Y N N 93.444 -14.398 39.044 1.786 1.304 1.224 C14 FGT 6 FGT C1 C7 C 0 1 N N N 91.533 -13.001 35.231 0.007 -2.106 1.792 C1 FGT 7 FGT C12 C8 C 0 1 Y N N 92.136 -14.139 40.992 3.495 2.087 -0.264 C12 FGT 8 FGT C17 C9 C 0 1 Y N N 95.914 -10.698 38.144 -2.933 2.044 0.998 C17 FGT 9 FGT C18 C10 C 0 1 Y N N 96.091 -9.936 37.015 -3.508 2.067 -0.264 C18 FGT 10 FGT C19 C11 C 0 1 Y N N 95.318 -10.134 35.894 -2.942 1.332 -1.295 C19 FGT 11 FGT C2 C12 C 0 1 N N N 93.088 -12.960 37.009 0.000 -0.267 0.447 C2 FGT 12 FGT C20 C13 C 0 1 Y N N 94.354 -11.117 35.907 -1.812 0.572 -1.061 C20 FGT 13 FGT C3 C14 C 0 1 Y N N 93.310 -14.131 36.113 0.005 -1.481 -0.447 C3 FGT 14 FGT C4 C15 C 0 1 Y N N 94.227 -15.147 36.139 0.006 -1.649 -1.812 C4 FGT 15 FGT C5 C16 C 0 1 Y N N 94.144 -16.105 35.149 0.011 -2.925 -2.352 C5 FGT 16 FGT C6 C17 C 0 1 Y N N 93.211 -16.093 34.134 0.014 -4.032 -1.522 C6 FGT 17 FGT C7 C18 C 0 1 Y N N 92.297 -15.068 34.098 0.013 -3.875 -0.151 C7 FGT 18 FGT C8 C19 C 0 1 Y N N 92.401 -14.143 35.105 0.009 -2.593 0.400 C8 FGT 19 FGT C9 C20 C 0 1 Y N N 92.750 -13.384 38.412 1.232 0.564 0.196 C9 FGT 20 FGT O1 O1 O 0 1 N N N 90.664 -12.744 34.406 0.014 -2.817 2.777 O1 FGT 21 FGT O2 O2 O 0 1 N N N 91.905 -12.381 36.406 0.002 -0.763 1.814 O2 FGT 22 FGT O3 O3 O 0 1 N N N 91.851 -14.548 42.276 4.606 2.837 -0.490 O3 FGT 23 FGT O4 O4 O 0 1 N N N 97.046 -8.942 37.021 -4.625 2.807 -0.489 O4 FGT 24 FGT H10 H1 H 0 1 N N N 94.784 -12.274 39.021 -1.349 1.272 2.208 H10 FGT 25 FGT H5 H2 H 0 1 N N N 91.196 -11.940 38.632 1.367 0.011 -1.864 H5 FGT 26 FGT H6 H3 H 0 1 N N N 90.634 -12.621 40.931 3.379 1.368 -2.279 H6 FGT 27 FGT H8 H4 H 0 1 N N N 93.710 -15.571 40.809 3.356 2.634 1.803 H8 FGT 28 FGT H9 H5 H 0 1 N N N 94.237 -14.903 38.513 1.339 1.282 2.207 H9 FGT 29 FGT H11 H6 H 0 1 N N N 96.524 -10.535 39.020 -3.372 2.615 1.803 H11 FGT 30 FGT H13 H7 H 0 1 N N N 95.466 -9.525 35.014 -3.390 1.345 -2.277 H13 FGT 31 FGT H14 H8 H 0 1 N N N 93.739 -11.269 35.032 -1.371 -0.000 -1.863 H14 FGT 32 FGT H1 H9 H 0 1 N N N 94.987 -15.197 36.905 0.002 -0.787 -2.462 H1 FGT 33 FGT H2 H10 H 0 1 N N N 94.856 -16.917 35.171 0.012 -3.055 -3.424 H2 FGT 34 FGT H3 H11 H 0 1 N N N 93.199 -16.871 33.385 0.018 -5.024 -1.949 H3 FGT 35 FGT H4 H12 H 0 1 N N N 91.545 -14.995 33.326 0.016 -4.742 0.493 H4 FGT 36 FGT H7 H13 H 0 1 N N N 91.134 -14.030 42.622 4.418 3.743 -0.772 H7 FGT 37 FGT H12 H14 H 0 1 N N N 97.490 -8.934 37.861 -4.445 3.715 -0.771 H12 FGT 38 # # 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 FGT C7 C6 DOUB Y N 1 FGT C7 C8 SING Y N 2 FGT C6 C5 SING Y N 3 FGT O1 C1 DOUB N N 4 FGT C8 C1 SING N N 5 FGT C8 C3 DOUB Y N 6 FGT C5 C4 DOUB Y N 7 FGT C1 O2 SING N N 8 FGT C19 C20 DOUB Y N 9 FGT C19 C18 SING Y N 10 FGT C20 C15 SING Y N 11 FGT C3 C4 SING Y N 12 FGT C3 C2 SING N N 13 FGT O2 C2 SING N N 14 FGT C2 C15 SING N N 15 FGT C2 C9 SING N N 16 FGT C18 O4 SING N N 17 FGT C18 C17 DOUB Y N 18 FGT C15 C16 DOUB Y N 19 FGT C16 C17 SING Y N 20 FGT C9 C14 DOUB Y N 21 FGT C9 C10 SING Y N 22 FGT C14 C13 SING Y N 23 FGT C10 C11 DOUB Y N 24 FGT C13 C12 DOUB Y N 25 FGT C11 C12 SING Y N 26 FGT C12 O3 SING N N 27 FGT C16 H10 SING N N 28 FGT C10 H5 SING N N 29 FGT C11 H6 SING N N 30 FGT C13 H8 SING N N 31 FGT C14 H9 SING N N 32 FGT C17 H11 SING N N 33 FGT C19 H13 SING N N 34 FGT C20 H14 SING N N 35 FGT C4 H1 SING N N 36 FGT C5 H2 SING N N 37 FGT C6 H3 SING N N 38 FGT C7 H4 SING N N 39 FGT O3 H7 SING N N 40 FGT O4 H12 SING N N 41 # # 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 FGT InChI InChI 1.03 "InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H" FGT InChIKey InChI 1.03 KJFMBFZCATUALV-UHFFFAOYSA-N FGT SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4" FGT SMILES CACTVS 3.385 "Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4" FGT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)OC2(c3ccc(cc3)O)c4ccc(cc4)O" FGT SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)OC2(c3ccc(cc3)O)c4ccc(cc4)O" # _pdbx_chem_comp_identifier.comp_id FGT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-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 FGT "Create component" 2018-06-30 EBI FGT "Initial release" 2019-06-05 RCSB FGT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FGT _pdbx_chem_comp_synonyms.name phenolphthalein _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##