data_FID
# 
_chem_comp.id                                    FID 
_chem_comp.name                                  "(2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 F N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         FIDARESTAT 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-14 
_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                        279.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FID 
_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        1EF3 
_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 
FID C2I  C2I  C 0 1 N N N -8.363  38.611 -9.351  2.761  0.517  -1.239 C2I  FID 1  
FID N4   N4   N 0 1 N N N -8.740  39.711 -9.996  2.712  -0.777 -0.901 N4   FID 2  
FID C5   C5   C 0 1 N N N -9.073  40.684 -9.142  1.608  -1.061 -0.179 C5   FID 3  
FID C7I  C7I  C 0 1 N N S -8.879  40.112 -7.731  0.866  0.247  -0.049 C7I  FID 4  
FID C12  C12  C 0 1 Y N N -7.818  40.875 -6.963  -0.496 0.148  -0.678 C12  FID 5  
FID C13  C13  C 0 1 Y N N -6.472  40.699 -7.332  -0.579 0.009  -2.055 C13  FID 6  
FID C14  C14  C 0 1 Y N N -5.472  41.356 -6.651  -1.809 -0.094 -2.676 C14  FID 7  
FID F17  F17  F 0 1 N N N -4.196  41.158 -7.031  -1.882 -0.228 -4.019 F17  FID 8  
FID C15  C15  C 0 1 Y N N -5.760  42.216 -5.580  -2.966 -0.060 -1.917 C15  FID 9  
FID C16  C16  C 0 1 Y N N -7.106  42.387 -5.208  -2.888 0.080  -0.548 C16  FID 10 
FID C11  C11  C 0 1 Y N N -8.129  41.713 -5.893  -1.649 0.190  0.084  C11  FID 11 
FID O10  O10  O 0 1 N N N -9.418  41.926 -5.456  -1.654 0.347  1.429  O10  FID 12 
FID C9   C9   C 0 1 N N S -10.447 41.576 -6.382  -0.449 -0.138 1.999  C9   FID 13 
FID C19  C19  C 0 1 N N N -11.822 41.640 -5.729  -0.489 0.042  3.494  C19  FID 14 
FID N21  N21  N 0 1 N N N -11.855 41.786 -4.409  0.557  -0.347 4.249  N21  FID 15 
FID O20  O20  O 0 1 N N N -12.838 41.560 -6.404  -1.463 0.539  4.019  O20  FID 16 
FID C8I  C8I  C 0 1 N N N -10.198 40.142 -6.946  0.734  0.647  1.417  C8I  FID 17 
FID N1I  N1I  N 0 1 N N N -8.428  38.772 -8.043  1.702  1.209  -0.775 N1I  FID 18 
FID O6I  O6I  O 0 1 N N N -9.455  41.828 -9.402  1.281  -2.138 0.270  O6I  FID 19 
FID O3I  O3I  O 0 1 N N N -8.001  37.588 -9.889  3.660  1.012  -1.889 O3I  FID 20 
FID H4   H4   H 0 1 N N N -8.769  39.797 -11.011 3.386  -1.430 -1.146 H4   FID 21 
FID H13  H13  H 0 1 N N N -6.196  40.035 -8.168  0.324  -0.017 -2.646 H13  FID 22 
FID H15  H15  H 0 1 N N N -4.951  42.742 -5.045  -3.930 -0.143 -2.397 H15  FID 23 
FID H16  H16  H 0 1 N N N -7.362  43.056 -4.370  -3.793 0.105  0.039  H16  FID 24 
FID H9   H9   H 0 1 N N N -10.420 42.313 -7.217  -0.335 -1.196 1.763  H9   FID 25 
FID H211 1H21 H 0 0 N N N -11.007 41.852 -3.845  0.531  -0.230 5.211  H211 FID 26 
FID H212 2H21 H 0 0 N N N -12.775 41.828 -3.971  1.334  -0.748 3.829  H212 FID 27 
FID H8I1 1H8I H 0 0 N N N -11.056 39.776 -7.556  0.542  1.718  1.494  H8I1 FID 28 
FID H8I2 2H8I H 0 0 N N N -10.226 39.366 -6.145  1.648  0.394  1.955  H8I2 FID 29 
FID H1I  H1I  H 0 1 N N N -8.180  38.016 -7.404  1.528  2.155  -0.897 H1I  FID 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 
FID C2I N4   SING N N 1  
FID C2I N1I  SING N N 2  
FID C2I O3I  DOUB N N 3  
FID N4  C5   SING N N 4  
FID N4  H4   SING N N 5  
FID C5  C7I  SING N N 6  
FID C5  O6I  DOUB N N 7  
FID C7I C12  SING N N 8  
FID C7I C8I  SING N N 9  
FID C7I N1I  SING N N 10 
FID C12 C13  DOUB Y N 11 
FID C12 C11  SING Y N 12 
FID C13 C14  SING Y N 13 
FID C13 H13  SING N N 14 
FID C14 F17  SING N N 15 
FID C14 C15  DOUB Y N 16 
FID C15 C16  SING Y N 17 
FID C15 H15  SING N N 18 
FID C16 C11  DOUB Y N 19 
FID C16 H16  SING N N 20 
FID C11 O10  SING N N 21 
FID O10 C9   SING N N 22 
FID C9  C19  SING N N 23 
FID C9  C8I  SING N N 24 
FID C9  H9   SING N N 25 
FID C19 N21  SING N N 26 
FID C19 O20  DOUB N N 27 
FID N21 H211 SING N N 28 
FID N21 H212 SING N N 29 
FID C8I H8I1 SING N N 30 
FID C8I H8I2 SING N N 31 
FID N1I H1I  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 
FID SMILES           ACDLabs              10.04 Fc3ccc2OC(C(=O)N)CC1(C(=O)NC(=O)N1)c2c3                                                                                                            
FID InChI            InChI                1.02b InChI=1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1/f/h15-16H,14H2 
FID InChIKey         InChI                1.02b WAAPEIZFCHNLKK-CTRLYNDJDC                                                                                                                          
FID SMILES_CANONICAL CACTVS               3.341 NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c3cc(F)ccc3O1                                                                                                      
FID SMILES           CACTVS               3.341 NC(=O)[CH]1C[C]2(NC(=O)NC2=O)c3cc(F)ccc3O1                                                                                                         
FID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3                                                                                                  
FID SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1F)C3(CC(O2)C(=O)N)C(=O)NC(=O)N3                                                                                                          
# 
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 
FID "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide" 
FID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4S)-6-fluoro-2',5'-dioxo-spiro[chroman-4,4'-imidazolidine]-2-carboxamide"             
# 
