data_9TF # _chem_comp.id 9TF _chem_comp.name Purpurin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-27 _chem_comp.pdbx_modified_date 2019-04-12 _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 256.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9TF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9TF C2 C1 C 0 1 Y N N ? ? ? 4.186 1.045 -0.295 C2 9TF 1 9TF C3 C2 C 0 1 Y N N ? ? ? 2.939 1.621 -0.126 C3 9TF 2 9TF C4 C3 C 0 1 Y N N ? ? ? 1.820 0.811 0.035 C4 9TF 3 9TF C5 C4 C 0 1 Y N N ? ? ? 1.964 -0.589 0.024 C5 9TF 4 9TF C6 C5 C 0 1 Y N N ? ? ? 3.224 -1.151 -0.148 C6 9TF 5 9TF C7 C6 C 0 1 N N N ? ? ? 0.772 -1.449 0.194 C7 9TF 6 9TF C10 C7 C 0 1 Y N N ? ? ? -2.957 -1.092 -0.186 C10 9TF 7 9TF C11 C8 C 0 1 Y N N ? ? ? -3.103 0.282 -0.176 C11 9TF 8 9TF C12 C9 C 0 1 Y N N ? ? ? -1.982 1.114 -0.044 C12 9TF 9 9TF C14 C10 C 0 1 N N N ? ? ? 0.478 1.407 0.215 C14 9TF 10 9TF O3 O1 O 0 1 N N N ? ? ? -2.132 2.462 -0.035 O3 9TF 11 9TF C13 C11 C 0 1 Y N N ? ? ? -0.714 0.550 0.077 C13 9TF 12 9TF O2 O2 O 0 1 N N N ? ? ? 0.360 2.589 0.476 O2 9TF 13 9TF C1 C12 C 0 1 Y N N ? ? ? 4.326 -0.331 -0.312 C1 9TF 14 9TF O1 O3 O 0 1 N N N ? ? ? 0.899 -2.634 0.438 O1 9TF 15 9TF C8 C13 C 0 1 Y N N ? ? ? -0.568 -0.855 0.066 C8 9TF 16 9TF C9 C14 C 0 1 Y N N ? ? ? -1.696 -1.669 -0.066 C9 9TF 17 9TF O5 O4 O 0 1 N N N ? ? ? -1.563 -3.018 -0.076 O5 9TF 18 9TF O4 O5 O 0 1 N N N ? ? ? -4.340 0.830 -0.294 O4 9TF 19 9TF H1 H1 H 0 1 N N N ? ? ? 5.055 1.674 -0.420 H1 9TF 20 9TF H2 H2 H 0 1 N N N ? ? ? 2.836 2.696 -0.118 H2 9TF 21 9TF H3 H3 H 0 1 N N N ? ? ? 3.342 -2.225 -0.157 H3 9TF 22 9TF H4 H4 H 0 1 N N N ? ? ? -3.828 -1.723 -0.288 H4 9TF 23 9TF H5 H5 H 0 1 N N N ? ? ? -2.266 2.837 0.846 H5 9TF 24 9TF H6 H6 H 0 1 N N N ? ? ? 5.305 -0.768 -0.445 H6 9TF 25 9TF H7 H7 H 0 1 N N N ? ? ? -1.616 -3.425 0.799 H7 9TF 26 9TF H8 H8 H 0 1 N N N ? ? ? -4.789 0.972 0.550 H8 9TF 27 # # 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 9TF C1 C6 DOUB Y N 1 9TF C1 C2 SING Y N 2 9TF C6 C5 SING Y N 3 9TF O1 C7 DOUB N N 4 9TF C2 C3 DOUB Y N 5 9TF C5 C7 SING N N 6 9TF C5 C4 DOUB Y N 7 9TF C7 C8 SING N N 8 9TF O5 C9 SING N N 9 9TF C3 C4 SING Y N 10 9TF C4 C14 SING N N 11 9TF C8 C9 DOUB Y N 12 9TF C8 C13 SING Y N 13 9TF C9 C10 SING Y N 14 9TF C14 C13 SING N N 15 9TF C14 O2 DOUB N N 16 9TF C13 C12 DOUB Y N 17 9TF C10 C11 DOUB Y N 18 9TF C12 C11 SING Y N 19 9TF C12 O3 SING N N 20 9TF C11 O4 SING N N 21 9TF C2 H1 SING N N 22 9TF C3 H2 SING N N 23 9TF C6 H3 SING N N 24 9TF C10 H4 SING N N 25 9TF O3 H5 SING N N 26 9TF C1 H6 SING N N 27 9TF O5 H7 SING N N 28 9TF O4 H8 SING N N 29 # # 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 9TF SMILES ACDLabs 12.01 "c2cc1C(c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O" 9TF InChI InChI 1.03 "InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H" 9TF InChIKey InChI 1.03 BBNQQADTFFCFGB-UHFFFAOYSA-N 9TF SMILES_CANONICAL CACTVS 3.385 "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" 9TF SMILES CACTVS 3.385 "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" 9TF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O" 9TF SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=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 9TF "SYSTEMATIC NAME" ACDLabs 12.01 "1,2,4-trihydroxyanthracene-9,10-dione" 9TF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,2,4-tris(oxidanyl)anthracene-9,10-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9TF "Create component" 2018-07-27 PDBJ 9TF "Initial release" 2019-04-17 RCSB ##