data_DDC # _chem_comp.id DDC _chem_comp.name 7-HYDROXY-2-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 "5,4'-DIDEOXYFLAVANONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-30 _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 DDC _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 1FM8 _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 DDC C1 C1 C 0 1 Y N N 27.783 18.848 35.901 1.250 -0.141 3.519 C1 DDC 1 DDC C2 C2 C 0 1 Y N N 26.373 18.850 36.197 -0.055 -0.115 4.003 C2 DDC 2 DDC C3 C3 C 0 1 Y N N 25.497 19.816 35.584 -1.102 0.013 3.136 C3 DDC 3 DDC C4 C4 C 0 1 Y N N 26.042 20.796 34.668 -0.861 0.123 1.763 C4 DDC 4 DDC C5 C5 C 0 1 Y N N 27.455 20.821 34.342 0.451 0.115 1.264 C5 DDC 5 DDC C6 C6 C 0 1 Y N N 28.310 19.837 34.975 1.503 -0.021 2.162 C6 DDC 6 DDC C7 C7 C 0 1 N N N 25.127 21.831 34.006 -1.989 0.239 0.822 C7 DDC 7 DDC C8 C8 C 0 1 N N N 25.830 22.812 33.078 -1.601 0.500 -0.625 C8 DDC 8 DDC C9 C9 C 0 1 N N S 27.052 22.167 32.405 -0.300 -0.283 -0.859 C9 DDC 9 DDC O1 O1 O 0 1 N N N 27.973 21.751 33.449 0.735 0.247 -0.047 O1 DDC 10 DDC O2 O2 O 0 1 N N N 28.595 17.934 36.481 2.284 -0.280 4.386 O2 DDC 11 DDC C10 C10 C 0 1 Y N N 27.763 23.146 31.471 0.096 -0.175 -2.308 C10 DDC 12 DDC C11 C11 C 0 1 Y N N 27.327 24.525 31.291 0.915 0.857 -2.726 C11 DDC 13 DDC C12 C12 C 0 1 Y N N 28.042 25.406 30.391 1.278 0.956 -4.056 C12 DDC 14 DDC C13 C13 C 0 1 Y N N 29.195 24.932 29.666 0.823 0.023 -4.968 C13 DDC 15 DDC C14 C14 C 0 1 Y N N 29.636 23.570 29.834 0.005 -1.009 -4.551 C14 DDC 16 DDC C15 C15 C 0 1 Y N N 28.926 22.687 30.735 -0.354 -1.111 -3.220 C15 DDC 17 DDC O3 O3 O 0 1 N N N 23.936 21.882 34.208 -3.145 0.135 1.177 O3 DDC 18 DDC H2 H2 H 0 1 N N N 25.960 18.105 36.898 -0.240 -0.198 5.064 H2 DDC 19 DDC H3 H3 H 0 1 N N N 24.418 19.805 35.814 -2.115 0.031 3.510 H3 DDC 20 DDC H6 H6 H 0 1 N N N 29.389 19.840 34.746 2.520 -0.039 1.801 H6 DDC 21 DDC H81 1H8 H 0 1 N N N 25.126 23.239 32.325 -2.382 0.140 -1.294 H81 DDC 22 DDC H82 2H8 H 0 1 N N N 26.104 23.752 33.609 -1.431 1.565 -0.782 H82 DDC 23 DDC H9 H9 H 0 1 N N N 26.711 21.299 31.793 -0.458 -1.331 -0.604 H9 DDC 24 DDC HO2 HO2 H 0 1 N N N 29.524 17.932 36.285 2.446 -1.229 4.477 HO2 DDC 25 DDC H11 H11 H 0 1 N N N 26.449 24.904 31.840 1.270 1.586 -2.013 H11 DDC 26 DDC H12 H12 H 0 1 N N N 27.705 26.447 30.256 1.917 1.764 -4.382 H12 DDC 27 DDC H13 H13 H 0 1 N N N 29.737 25.609 28.985 1.107 0.101 -6.007 H13 DDC 28 DDC H14 H14 H 0 1 N N N 30.513 23.204 29.275 -0.350 -1.738 -5.264 H14 DDC 29 DDC H15 H15 H 0 1 N N N 29.276 21.649 30.862 -0.993 -1.918 -2.894 H15 DDC 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 DDC C1 C2 DOUB Y N 1 DDC C1 C6 SING Y N 2 DDC C1 O2 SING N N 3 DDC C2 C3 SING Y N 4 DDC C2 H2 SING N N 5 DDC C3 C4 DOUB Y N 6 DDC C3 H3 SING N N 7 DDC C4 C5 SING Y N 8 DDC C4 C7 SING N N 9 DDC C5 C6 DOUB Y N 10 DDC C5 O1 SING N N 11 DDC C6 H6 SING N N 12 DDC C7 C8 SING N N 13 DDC C7 O3 DOUB N N 14 DDC C8 C9 SING N N 15 DDC C8 H81 SING N N 16 DDC C8 H82 SING N N 17 DDC C9 O1 SING N N 18 DDC C9 C10 SING N N 19 DDC C9 H9 SING N N 20 DDC O2 HO2 SING N N 21 DDC C10 C11 DOUB Y N 22 DDC C10 C15 SING Y N 23 DDC C11 C12 SING Y N 24 DDC C11 H11 SING N N 25 DDC C12 C13 DOUB Y N 26 DDC C12 H12 SING N N 27 DDC C13 C14 SING Y N 28 DDC C13 H13 SING N N 29 DDC C14 C15 DOUB Y N 30 DDC C14 H14 SING N N 31 DDC C15 H15 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 DDC SMILES ACDLabs 10.04 "O=C2c3c(OC(c1ccccc1)C2)cc(O)cc3" DDC SMILES_CANONICAL CACTVS 3.341 "Oc1ccc2C(=O)C[C@H](Oc2c1)c3ccccc3" DDC SMILES CACTVS 3.341 "Oc1ccc2C(=O)C[CH](Oc2c1)c3ccccc3" DDC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@@H]2CC(=O)c3ccc(cc3O2)O" DDC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2CC(=O)c3ccc(cc3O2)O" DDC InChI InChI 1.03 "InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1" DDC InChIKey InChI 1.03 SWAJPHCXKPCPQZ-AWEZNQCLSA-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 DDC "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" DDC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-7-hydroxy-2-phenyl-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 DDC "Create component" 2000-08-30 RCSB DDC "Modify descriptor" 2011-06-04 RCSB DDC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DDC _pdbx_chem_comp_synonyms.name "5,4'-DIDEOXYFLAVANONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##