data_FLN
# 
_chem_comp.id                                    FLN 
_chem_comp.name                                  2-PHENYL-4H-CHROMEN-4-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         FLAVONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        222.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FLN 
_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        2G0L 
_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 
FLN O1    O1  O 0 1 Y N N 3.839  5.836  4.638 -0.212 0.901  0.111  O1    FLN 1  
FLN C8A   C8A C 0 1 Y N N 4.544  6.981  4.304 -1.558 0.803  0.104  C8A   FLN 2  
FLN C4A   C4A C 0 1 Y N N 4.914  7.266  2.980 -2.165 -0.453 -0.055 C4A   FLN 3  
FLN C4    C4  C 0 1 Y N N 4.540  6.296  1.907 -1.299 -1.640 -0.198 C4    FLN 4  
FLN C3    C3  C 0 1 Y N N 3.800  5.110  2.334 0.100  -1.430 -0.177 C3    FLN 5  
FLN C2    C2  C 0 1 Y N N 3.484  4.921  3.648 0.586  -0.169 -0.023 C2    FLN 6  
FLN "C1'" C1* C 0 1 Y N N 2.743  3.813  4.346 2.049  0.030  -0.004 "C1'" FLN 7  
FLN "C2'" C2* C 0 1 Y N N 1.374  3.922  4.598 2.616  1.132  -0.648 "C2'" FLN 8  
FLN "C3'" C3* C 0 1 Y N N 0.702  2.883  5.251 3.983  1.312  -0.625 "C3'" FLN 9  
FLN "C4'" C4* C 0 1 Y N N 1.346  1.710  5.677 4.793  0.403  0.034  "C4'" FLN 10 
FLN "C5'" C5* C 0 1 Y N N 2.718  1.645  5.402 4.238  -0.691 0.674  "C5'" FLN 11 
FLN "C6'" C6* C 0 1 Y N N 3.412  2.663  4.755 2.872  -0.880 0.664  "C6'" FLN 12 
FLN O4    O4  O 0 1 N N N 4.846  6.498  0.724 -1.771 -2.756 -0.333 O4    FLN 13 
FLN C5    C5  C 0 1 Y N N 5.635  8.456  2.709 -3.555 -0.564 -0.057 C5    FLN 14 
FLN C6    C6  C 0 1 Y N N 5.961  9.330  3.762 -4.328 0.567  0.086  C6    FLN 15 
FLN C7    C7  C 0 1 Y N N 5.569  9.009  5.080 -3.729 1.810  0.236  C7    FLN 16 
FLN C8    C8  C 0 1 Y N N 4.862  7.840  5.354 -2.356 1.932  0.246  C8    FLN 17 
FLN H3    3H  H 0 1 N N N 3.500  4.375  1.602 0.777  -2.265 -0.282 H3    FLN 18 
FLN "H2'" H2* H 0 1 N N N 0.835  4.806  4.290 1.985  1.841  -1.163 "H2'" FLN 19 
FLN "H3'" H3* H 0 1 N N N -0.357 2.988  5.435 4.423  2.163  -1.123 "H3'" FLN 20 
FLN "H4'" H4* H 0 1 N N N 0.820  0.913  6.182 5.863  0.549  0.049  "H4'" FLN 21 
FLN "H5'" H5* H 0 1 N N N 3.263  0.764  5.706 4.876  -1.396 1.186  "H5'" FLN 22 
FLN "H6'" H6* H 0 1 N N N 4.471  2.561  4.570 2.440  -1.735 1.164  "H6'" FLN 23 
FLN H5    5H  H 0 1 N N N 5.933  8.691  1.698 -4.022 -1.531 -0.174 H5    FLN 24 
FLN H6    6H  H 0 1 N N N 6.507  10.240 3.564 -5.405 0.487  0.080  H6    FLN 25 
FLN H7    7H  H 0 1 N N N 5.821  9.680  5.888 -4.344 2.690  0.348  H7    FLN 26 
FLN H8    8H  H 0 1 N N N 4.565  7.603  6.365 -1.900 2.904  0.365  H8    FLN 27 
# 
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 
FLN O1    C8A   SING Y N 1  
FLN O1    C2    SING Y N 2  
FLN C8A   C4A   SING Y N 3  
FLN C8A   C8    DOUB Y N 4  
FLN C4A   C4    SING Y N 5  
FLN C4A   C5    DOUB Y N 6  
FLN C4    C3    SING Y N 7  
FLN C4    O4    DOUB N N 8  
FLN C3    C2    DOUB Y N 9  
FLN C3    H3    SING N N 10 
FLN C2    "C1'" SING N N 11 
FLN "C1'" "C2'" DOUB Y N 12 
FLN "C1'" "C6'" SING Y N 13 
FLN "C2'" "C3'" SING Y N 14 
FLN "C2'" "H2'" SING N N 15 
FLN "C3'" "C4'" DOUB Y N 16 
FLN "C3'" "H3'" SING N N 17 
FLN "C4'" "C5'" SING Y N 18 
FLN "C4'" "H4'" SING N N 19 
FLN "C5'" "C6'" DOUB Y N 20 
FLN "C5'" "H5'" SING N N 21 
FLN "C6'" "H6'" SING N N 22 
FLN C5    C6    SING Y N 23 
FLN C5    H5    SING N N 24 
FLN C6    C7    DOUB Y N 25 
FLN C6    H6    SING N N 26 
FLN C7    C8    SING Y N 27 
FLN C7    H7    SING N N 28 
FLN C8    H8    SING N N 29 
# 
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 
FLN SMILES           ACDLabs              10.04 O=C1c3c(OC(=C1)c2ccccc2)cccc3                                               
FLN InChI            InChI                1.02b InChI=1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H 
FLN InChIKey         InChI                1.02b VHBFFQKBGNRLFZ-UHFFFAOYAG                                                   
FLN SMILES_CANONICAL CACTVS               3.341 O=C1C=C(Oc2ccccc12)c3ccccc3                                                 
FLN SMILES           CACTVS               3.341 O=C1C=C(Oc2ccccc12)c3ccccc3                                                 
FLN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2=CC(=O)c3ccccc3O2                                               
FLN SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2=CC(=O)c3ccccc3O2                                               
# 
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 
FLN "SYSTEMATIC NAME" ACDLabs              10.04 2-phenyl-4H-chromen-4-one 
FLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-phenylchromen-4-one     
# 
