data_16S # _chem_comp.id 16S _chem_comp.name "2-(3,4-dihydroxyphenyl)-4H-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3',4'-Dihydroxyflavone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-22 _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 254.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16S _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 4HLM _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 16S CAM CAM C 0 1 Y N N 7.528 6.702 -19.482 -2.009 0.913 0.009 CAM 16S 1 16S CAL CAL C 0 1 Y N N 7.294 6.596 -20.857 -3.389 0.956 0.005 CAL 16S 2 16S OAR OAR O 0 1 N N N 6.215 7.149 -21.462 -4.033 2.154 0.010 OAR 16S 3 16S CAP CAP C 0 1 Y N N 8.154 5.889 -21.690 -4.124 -0.229 -0.007 CAP 16S 4 16S OAS OAS O 0 1 N N N 7.834 5.860 -23.020 -5.481 -0.185 -0.012 OAS 16S 5 16S CAO CAO C 0 1 Y N N 9.281 5.291 -21.145 -3.471 -1.454 -0.013 CAO 16S 6 16S CAN CAN C 0 1 Y N N 9.518 5.390 -19.770 -2.093 -1.504 -0.008 CAN 16S 7 16S CAK CAK C 0 1 Y N N 8.645 6.085 -18.915 -1.351 -0.320 0.003 CAK 16S 8 16S CAJ CAJ C 0 1 N N N 8.920 6.153 -17.529 0.123 -0.372 0.002 CAJ 16S 9 16S OAG OAG O 0 1 N N N 9.946 5.353 -17.119 0.809 0.782 0.006 OAG 16S 10 16S CAF CAF C 0 1 Y N N 10.279 5.252 -15.796 2.158 0.819 0.005 CAF 16S 11 16S CAA CAA C 0 1 Y N N 11.281 4.378 -15.408 2.837 2.030 0.010 CAA 16S 12 16S CAB CAB C 0 1 Y N N 11.614 4.252 -14.063 4.216 2.046 0.009 CAB 16S 13 16S CAC CAC C 0 1 Y N N 10.919 5.012 -13.111 4.937 0.861 0.003 CAC 16S 14 16S CAD CAD C 0 1 Y N N 9.913 5.905 -13.511 4.282 -0.351 -0.002 CAD 16S 15 16S CAE CAE C 0 1 Y N N 9.602 6.054 -14.861 2.889 -0.380 -0.001 CAE 16S 16 16S CAH CAH C 0 1 N N N 8.597 6.933 -15.269 2.147 -1.657 -0.007 CAH 16S 17 16S OAQ OAQ O 0 1 N N N 8.024 7.675 -14.460 2.730 -2.729 -0.012 OAQ 16S 18 16S CAI CAI C 0 1 N N N 8.218 6.930 -16.605 0.735 -1.588 0.001 CAI 16S 19 16S H1 H1 H 0 1 N N N 6.845 7.261 -18.859 -1.439 1.831 0.013 H1 16S 20 16S H2 H2 H 0 1 N N N 5.690 7.608 -20.817 -4.215 2.507 -0.871 H2 16S 21 16S H3 H3 H 0 1 N N N 7.022 6.333 -23.161 -5.878 -0.179 0.870 H3 16S 22 16S H4 H4 H 0 1 N N N 9.971 4.753 -21.778 -4.043 -2.370 -0.022 H4 16S 23 16S H5 H5 H 0 1 N N N 10.396 4.919 -19.354 -1.587 -2.458 -0.012 H5 16S 24 16S H6 H6 H 0 1 N N N 11.804 3.794 -16.150 2.286 2.959 0.014 H6 16S 25 16S H7 H7 H 0 1 N N N 12.399 3.577 -13.756 4.740 2.990 0.013 H7 16S 26 16S H8 H8 H 0 1 N N N 11.160 4.909 -12.063 6.017 0.889 0.003 H8 16S 27 16S H9 H9 H 0 1 N N N 9.378 6.479 -12.769 4.844 -1.273 -0.007 H9 16S 28 16S H10 H10 H 0 1 N N N 7.380 7.529 -16.930 0.147 -2.493 0.002 H10 16S 29 # # 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 16S OAS CAP SING N N 1 16S CAP CAO DOUB Y N 2 16S CAP CAL SING Y N 3 16S OAR CAL SING N N 4 16S CAO CAN SING Y N 5 16S CAL CAM DOUB Y N 6 16S CAN CAK DOUB Y N 7 16S CAM CAK SING Y N 8 16S CAK CAJ SING N N 9 16S CAJ OAG SING N N 10 16S CAJ CAI DOUB N N 11 16S OAG CAF SING N N 12 16S CAI CAH SING N N 13 16S CAF CAA DOUB Y N 14 16S CAF CAE SING Y N 15 16S CAA CAB SING Y N 16 16S CAH CAE SING N N 17 16S CAH OAQ DOUB N N 18 16S CAE CAD DOUB Y N 19 16S CAB CAC DOUB Y N 20 16S CAD CAC SING Y N 21 16S CAM H1 SING N N 22 16S OAR H2 SING N N 23 16S OAS H3 SING N N 24 16S CAO H4 SING N N 25 16S CAN H5 SING N N 26 16S CAA H6 SING N N 27 16S CAB H7 SING N N 28 16S CAC H8 SING N N 29 16S CAD H9 SING N N 30 16S CAI H10 SING N N 31 # # 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 16S SMILES ACDLabs 12.01 "O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cccc3" 16S InChI InChI 1.03 "InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H" 16S InChIKey InChI 1.03 SRNPMQHYWVKBAV-UHFFFAOYSA-N 16S SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(cc1O)C2=CC(=O)c3ccccc3O2" 16S SMILES CACTVS 3.370 "Oc1ccc(cc1O)C2=CC(=O)c3ccccc3O2" 16S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(c(c3)O)O" 16S SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(c(c3)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 16S "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,4-dihydroxyphenyl)-4H-chromen-4-one" 16S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3,4-bis(oxidanyl)phenyl]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 16S "Create component" 2012-10-22 RCSB 16S "Modify synonyms" 2012-10-24 RCSB 16S "Initial release" 2012-10-26 RCSB 16S "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 16S _pdbx_chem_comp_synonyms.name "3',4'-Dihydroxyflavone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##