data_HHF # _chem_comp.id HHF _chem_comp.name 3,7-dihydroxy-2-phenyl-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-12 _chem_comp.pdbx_modified_date 2013-06-28 _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 HHF _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 4FJ0 _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 HHF CAG CAG C 0 1 Y N N -16.395 14.672 10.790 -3.162 0.295 0.849 CAG HHF 1 HHF CAE CAE C 0 1 Y N N -16.181 15.711 11.697 -4.482 -0.104 0.865 CAE HHF 2 HHF CAD CAD C 0 1 Y N N -17.039 16.797 11.761 -4.903 -1.148 0.061 CAD HHF 3 HHF CAF CAF C 0 1 Y N N -18.118 16.857 10.886 -4.003 -1.799 -0.765 CAF HHF 4 HHF CAH CAH C 0 1 Y N N -18.322 15.823 9.958 -2.680 -1.411 -0.791 CAH HHF 5 HHF CAN CAN C 0 1 Y N N -17.464 14.722 9.882 -2.250 -0.354 0.014 CAN HHF 6 HHF CAP CAP C 0 1 N N N -17.655 13.633 8.993 -0.836 0.067 -0.009 CAP HHF 7 HHF OAL OAL O 0 1 N N N -16.709 12.664 9.049 0.121 -0.873 0.077 OAL HHF 8 HHF CAR CAR C 0 1 Y N N -16.826 11.537 8.327 1.435 -0.569 0.062 CAR HHF 9 HHF CAK CAK C 0 1 Y N N -15.816 10.590 8.477 2.396 -1.566 0.153 CAK HHF 10 HHF CAM CAM C 0 1 Y N N -15.895 9.402 7.758 3.739 -1.229 0.135 CAM HHF 11 HHF OAB OAB O 0 1 N N N -14.909 8.466 7.885 4.679 -2.205 0.223 OAB HHF 12 HHF CAI CAI C 0 1 Y N N -16.975 9.172 6.893 4.134 0.103 0.028 CAI HHF 13 HHF CAJ CAJ C 0 1 Y N N -17.995 10.127 6.749 3.200 1.095 -0.061 CAJ HHF 14 HHF CAS CAS C 0 1 Y N N -17.902 11.322 7.468 1.843 0.772 -0.045 CAS HHF 15 HHF CAQ CAQ C 0 1 N N N -18.885 12.301 7.365 0.807 1.816 -0.140 CAQ HHF 16 HHF OAA OAA O 0 1 N N N -19.869 12.149 6.620 1.102 2.996 -0.235 OAA HHF 17 HHF CAO CAO C 0 1 N N N -18.763 13.448 8.159 -0.549 1.394 -0.122 CAO HHF 18 HHF OAC OAC O 0 1 N N N -19.727 14.383 8.055 -1.553 2.308 -0.206 OAC HHF 19 HHF H1 H1 H 0 1 N N N -15.731 13.820 10.787 -2.835 1.110 1.478 H1 HHF 20 HHF H2 H2 H 0 1 N N N -15.331 15.668 12.361 -5.189 0.400 1.508 H2 HHF 21 HHF H3 H3 H 0 1 N N N -16.872 17.585 12.480 -5.938 -1.457 0.078 H3 HHF 22 HHF H4 H4 H 0 1 N N N -18.797 17.696 10.920 -4.338 -2.614 -1.390 H4 HHF 23 HHF H5 H5 H 0 1 N N N -19.165 15.880 9.285 -1.979 -1.921 -1.436 H5 HHF 24 HHF H6 H6 H 0 1 N N N -14.985 10.775 9.141 2.098 -2.600 0.236 H6 HHF 25 HHF H7 H7 H 0 1 N N N -14.258 8.774 8.504 4.958 -2.560 -0.632 H7 HHF 26 HHF H8 H8 H 0 1 N N N -17.023 8.251 6.332 5.185 0.352 0.015 H8 HHF 27 HHF H9 H9 H 0 1 N N N -18.835 9.942 6.096 3.511 2.126 -0.144 H9 HHF 28 HHF H10 H10 H 0 1 N N N -20.383 14.094 7.431 -1.247 3.223 -0.275 H10 HHF 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 HHF OAA CAQ DOUB N N 1 HHF CAJ CAI DOUB Y N 2 HHF CAJ CAS SING Y N 3 HHF CAI CAM SING Y N 4 HHF CAQ CAS SING N N 5 HHF CAQ CAO SING N N 6 HHF CAS CAR DOUB Y N 7 HHF CAM OAB SING N N 8 HHF CAM CAK DOUB Y N 9 HHF OAC CAO SING N N 10 HHF CAO CAP DOUB N N 11 HHF CAR CAK SING Y N 12 HHF CAR OAL SING N N 13 HHF CAP OAL SING N N 14 HHF CAP CAN SING N N 15 HHF CAN CAH DOUB Y N 16 HHF CAN CAG SING Y N 17 HHF CAH CAF SING Y N 18 HHF CAG CAE DOUB Y N 19 HHF CAF CAD DOUB Y N 20 HHF CAE CAD SING Y N 21 HHF CAG H1 SING N N 22 HHF CAE H2 SING N N 23 HHF CAD H3 SING N N 24 HHF CAF H4 SING N N 25 HHF CAH H5 SING N N 26 HHF CAK H6 SING N N 27 HHF OAB H7 SING N N 28 HHF CAI H8 SING N N 29 HHF CAJ H9 SING N N 30 HHF OAC 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 HHF SMILES ACDLabs 12.01 "O=C1c3c(OC(=C1O)c2ccccc2)cc(O)cc3" HHF InChI InChI 1.03 "InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H" HHF InChIKey InChI 1.03 UWQJWDYDYIJWKY-UHFFFAOYSA-N HHF SMILES_CANONICAL CACTVS 3.370 "Oc1ccc2C(=O)C(=C(Oc2c1)c3ccccc3)O" HHF SMILES CACTVS 3.370 "Oc1ccc2C(=O)C(=C(Oc2c1)c3ccccc3)O" HHF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=C(C(=O)c3ccc(cc3O2)O)O" HHF SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=C(C(=O)c3ccc(cc3O2)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 HHF "SYSTEMATIC NAME" ACDLabs 12.01 3,7-dihydroxy-2-phenyl-4H-chromen-4-one HHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3,7-bis(oxidanyl)-2-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 HHF "Create component" 2012-06-12 RCSB HHF "Initial release" 2013-07-03 RCSB #