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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b ZLHVIYHWWQYJID-HNNXBMFYBB                                                                          
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                                                                  
# 
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                 
# 
