data_DFL # _chem_comp.id DFL _chem_comp.name "2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4'-HYDROXYFLAVANONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-06-28 _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 240.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JEP _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 DFL C1 C1 C 0 1 Y N N 34.690 -9.351 56.642 1.938 0.313 -3.978 C1 DFL 1 DFL C2 C2 C 0 1 Y N N 33.346 -9.539 56.424 0.734 0.215 -4.658 C2 DFL 2 DFL C3 C3 C 0 1 Y N N 32.440 -10.249 57.453 -0.435 0.011 -3.960 C3 DFL 3 DFL C4 C4 C 0 1 Y N N 33.039 -10.698 58.635 -0.400 -0.096 -2.568 C4 DFL 4 DFL C5 C5 C 0 1 Y N N 34.576 -10.494 58.919 0.816 -0.016 -1.876 C5 DFL 5 DFL C6 C6 C 0 1 Y N N 35.325 -9.849 57.954 1.984 0.200 -2.605 C6 DFL 6 DFL C7 C7 C 0 1 N N N 32.222 -11.455 59.768 -1.651 -0.293 -1.809 C7 DFL 7 DFL C8 C8 C 0 1 N N N 33.048 -11.907 60.988 -1.471 -0.554 -0.321 C8 DFL 8 DFL C9 C9 C 0 1 N N S 34.270 -11.047 61.233 -0.268 0.297 0.112 C9 DFL 9 DFL O1 O1 O 0 1 N N N 35.127 -10.944 60.102 0.906 -0.161 -0.538 O1 DFL 10 DFL C10 C10 C 0 1 Y N N 35.060 -11.565 62.423 -0.088 0.187 1.604 C10 DFL 11 DFL C11 C11 C 0 1 Y N N 35.794 -12.761 62.362 0.720 -0.802 2.131 C11 DFL 12 DFL C12 C12 C 0 1 Y N N 36.590 -13.243 63.600 0.886 -0.905 3.498 C12 DFL 13 DFL C13 C13 C 0 1 Y N N 36.591 -12.520 64.764 0.241 -0.014 4.344 C13 DFL 14 DFL C14 C14 C 0 1 Y N N 35.781 -11.212 64.820 -0.574 0.974 3.813 C14 DFL 15 DFL C15 C15 C 0 1 Y N N 35.067 -10.764 63.734 -0.732 1.076 2.445 C15 DFL 16 DFL O2 O2 O 0 1 N N N 31.039 -11.681 59.689 -2.744 -0.248 -2.333 O2 DFL 17 DFL O4 O4 O 0 1 N N N 37.281 -12.936 65.831 0.403 -0.114 5.689 O4 DFL 18 DFL H1 H1 H 0 1 N N N 35.220 -8.837 55.822 2.851 0.480 -4.530 H1 DFL 19 DFL H2 H2 H 0 1 N N N 33.006 -9.133 55.456 0.714 0.297 -5.735 H2 DFL 20 DFL H3 H3 H 0 1 N N N 31.358 -10.436 57.343 -1.375 -0.064 -4.486 H3 DFL 21 DFL H6 H6 H 0 1 N N N 36.389 -9.736 58.220 2.930 0.279 -2.091 H6 DFL 22 DFL H81 1H8 H 0 1 N N N 32.410 -11.959 61.901 -1.265 -1.610 -0.147 H81 DFL 23 DFL H82 2H8 H 0 1 N N N 33.330 -12.981 60.899 -2.363 -0.249 0.225 H82 DFL 24 DFL H9 H9 H 0 1 N N N 33.883 -10.022 61.445 -0.446 1.339 -0.154 H9 DFL 25 DFL H11 H11 H 0 1 N N N 35.747 -13.291 61.396 1.222 -1.495 1.472 H11 DFL 26 DFL H12 H12 H 0 1 N N N 37.196 -14.162 63.656 1.518 -1.679 3.909 H12 DFL 27 DFL H14 H14 H 0 1 N N N 35.707 -10.550 65.699 -1.077 1.669 4.469 H14 DFL 28 DFL H15 H15 H 0 1 N N N 34.530 -9.815 63.904 -1.362 1.849 2.031 H15 DFL 29 DFL HO4 HO4 H 0 1 N N N 37.281 -12.434 66.638 1.164 0.435 5.920 HO4 DFL 30 # # 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 DFL C1 C2 DOUB Y N 1 DFL C1 C6 SING Y N 2 DFL C1 H1 SING N N 3 DFL C2 C3 SING Y N 4 DFL C2 H2 SING N N 5 DFL C3 C4 DOUB Y N 6 DFL C3 H3 SING N N 7 DFL C4 C5 SING Y N 8 DFL C4 C7 SING N N 9 DFL C5 C6 DOUB Y N 10 DFL C5 O1 SING N N 11 DFL C6 H6 SING N N 12 DFL C7 C8 SING N N 13 DFL C7 O2 DOUB N N 14 DFL C8 C9 SING N N 15 DFL C8 H81 SING N N 16 DFL C8 H82 SING N N 17 DFL C9 O1 SING N N 18 DFL C9 C10 SING N N 19 DFL C9 H9 SING N N 20 DFL C10 C11 DOUB Y N 21 DFL C10 C15 SING Y N 22 DFL C11 C12 SING Y N 23 DFL C11 H11 SING N N 24 DFL C12 C13 DOUB Y N 25 DFL C12 H12 SING N N 26 DFL C13 C14 SING Y N 27 DFL C13 O4 SING N N 28 DFL C14 C15 DOUB Y N 29 DFL C14 H14 SING N N 30 DFL C15 H15 SING N N 31 DFL O4 HO4 SING N N 32 # # 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 DFL SMILES ACDLabs 10.04 "O=C2c3c(OC(c1ccc(O)cc1)C2)cccc3" DFL SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(cc1)[C@@H]2CC(=O)c3ccccc3O2" DFL SMILES CACTVS 3.341 "Oc1ccc(cc1)[CH]2CC(=O)c3ccccc3O2" DFL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)C[C@H](O2)c3ccc(cc3)O" DFL SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)CC(O2)c3ccc(cc3)O" DFL InChI InChI 1.03 "InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1" DFL InChIKey InChI 1.03 ZLHVIYHWWQYJID-HNNXBMFYSA-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 DFL "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" DFL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(4-hydroxyphenyl)chroman-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 DFL "Create component" 2001-06-28 RCSB DFL "Modify descriptor" 2011-06-04 RCSB DFL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DFL _pdbx_chem_comp_synonyms.name "4'-HYDROXYFLAVANONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##