data_FYE
#

_chem_comp.id                                   FYE
_chem_comp.name                                 "6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H18 F N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-17
_chem_comp.pdbx_modified_date                   2019-03-29
_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                       319.328
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FYE
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6HCV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
FYE  C4   C1   C  0  1  N  N  N  -19.395   0.007  22.431  -6.235   0.646  -0.197  C4   FYE   1  
FYE  C14  C2   C  0  1  Y  N  N  -14.710  -6.123  24.949   3.763   2.464  -0.125  C14  FYE   2  
FYE  C5   C3   C  0  1  N  N  N  -17.952   0.342  22.857  -5.298  -0.531   0.083  C5   FYE   3  
FYE  C6   C4   C  0  1  N  N  N  -15.627   0.964  22.094  -2.918  -1.288   0.084  C6   FYE   4  
FYE  C11  C5   C  0  1  Y  N  N  -14.180  -3.742  26.271   3.470  -0.282  -0.012  C11  FYE   5  
FYE  C7   C6   C  0  1  N  N  N  -14.726  -0.027  24.131  -0.521  -1.728   0.132  C7   FYE   6  
FYE  C8   C7   C  0  1  N  N  N  -14.510  -1.284  24.913   0.886  -1.287  -0.022  C8   FYE   7  
FYE  C9   C8   C  0  1  N  N  N  -14.089  -1.271  26.246   1.872  -2.193   0.187  C9   FYE   8  
FYE  C10  C9   C  0  1  N  N  N  -13.898  -2.468  26.955   3.269  -1.744   0.046  C10  FYE   9  
FYE  C12  C10  C  0  1  Y  N  N  -14.003  -4.947  26.940   4.737   0.283   0.117  C12  FYE  10  
FYE  C13  C11  C  0  1  Y  N  N  -14.279  -6.137  26.280   4.878   1.655   0.065  C13  FYE  11  
FYE  C3   C12  C  0  1  N  N  N  -19.998   1.181  21.689  -5.861   1.822   0.708  C3   FYE  12  
FYE  F    F1   F  0  1  N  N  N  -14.114  -7.308  26.916   6.101   2.213   0.198  F    FYE  13  
FYE  C15  C13  C  0  1  Y  N  N  -14.873  -4.903  24.285   2.508   1.914  -0.261  C15  FYE  14  
FYE  C16  C14  C  0  1  Y  N  N  -14.607  -3.703  24.938   2.342   0.533  -0.211  C16  FYE  15  
FYE  O2   O1   O  0  1  N  N  N  -13.498  -2.492  28.148   4.199  -2.528  -0.019  O2   FYE  16  
FYE  O3   O2   O  0  1  N  N  N  -14.767  -2.483  24.274   1.121  -0.014  -0.359  O3   FYE  17  
FYE  O1   O3   O  0  1  N  N  N  -14.622   1.069  24.648  -0.768  -2.877   0.437  O1   FYE  18  
FYE  N    N1   N  0  1  N  N  N  -15.107  -0.157  22.867  -1.527  -0.853  -0.068  N    FYE  19  
FYE  C    C15  C  0  1  N  N  N  -17.063   0.641  21.659  -3.854  -0.111  -0.196  C    FYE  20  
FYE  O    O4   O  0  1  N  N  N  -16.993  -0.504  20.785  -3.728   0.283  -1.564  O    FYE  21  
FYE  C2   C16  C  0  1  N  N  N  -19.103   1.521  20.478  -4.417   2.241   0.429  C2   FYE  22  
FYE  C1   C17  C  0  1  N  N  N  -17.668   1.824  20.908  -3.480   1.064   0.709  C1   FYE  23  
FYE  H1   H1   H  0  1  N  N  N  -19.999  -0.209  23.325  -6.139   0.947  -1.241  H1   FYE  24  
FYE  H2   H2   H  0  1  N  N  N  -19.386  -0.875  21.773  -7.264   0.347   0.001  H2   FYE  25  
FYE  H3   H3   H  0  1  N  N  N  -14.916  -7.051  24.436   3.883   3.537  -0.161  H3   FYE  26  
FYE  H4   H4   H  0  1  N  N  N  -17.534  -0.516  23.405  -5.394  -0.831   1.126  H4   FYE  27  
FYE  H5   H5   H  0  1  N  N  N  -17.971   1.223  23.515  -5.564  -1.368  -0.562  H5   FYE  28  
FYE  H6   H6   H  0  1  N  N  N  -14.999   1.123  21.205  -3.125  -2.093  -0.621  H6   FYE  29  
FYE  H7   H7   H  0  1  N  N  N  -15.624   1.873  22.713  -3.077  -1.646   1.101  H7   FYE  30  
FYE  H8   H8   H  0  1  N  N  N  -13.908  -0.327  26.738   1.640  -3.216   0.444  H8   FYE  31  
FYE  H9   H9   H  0  1  N  N  N  -13.655  -4.958  27.962   5.602  -0.347   0.257  H9   FYE  32  
FYE  H10  H10  H  0  1  N  N  N  -20.057   2.051  22.360  -6.529   2.660   0.509  H10  FYE  33  
FYE  H11  H11  H  0  1  N  N  N  -21.007   0.918  21.340  -5.957   1.521   1.752  H11  FYE  34  
FYE  H12  H12  H  0  1  N  N  N  -15.208  -4.892  23.258   1.651   2.556  -0.407  H12  FYE  35  
FYE  H13  H13  H  0  1  N  N  N  -15.035  -1.054  22.430  -1.330   0.065  -0.312  H13  FYE  36  
FYE  H14  H14  H  0  1  N  N  N  -16.616  -1.239  21.255  -2.836   0.562  -1.812  H14  FYE  37  
FYE  H15  H15  H  0  1  N  N  N  -19.516   2.402  19.965  -4.321   2.542  -0.614  H15  FYE  38  
FYE  H16  H16  H  0  1  N  N  N  -19.096   0.665  19.788  -4.151   3.079   1.074  H16  FYE  39  
FYE  H17  H17  H  0  1  N  N  N  -17.061   2.032  20.015  -3.576   0.764   1.753  H17  FYE  40  
FYE  H18  H18  H  0  1  N  N  N  -17.668   2.706  21.565  -2.451   1.363   0.511  H18  FYE  41  
#   #
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
FYE  C2   C1   SING  N  N   1  
FYE  C2   C3   SING  N  N   2  
FYE  O    C    SING  N  N   3  
FYE  C1   C    SING  N  N   4  
FYE  C    C6   SING  N  N   5  
FYE  C    C5   SING  N  N   6  
FYE  C3   C4   SING  N  N   7  
FYE  C6   N    SING  N  N   8  
FYE  C4   C5   SING  N  N   9  
FYE  N    C7   SING  N  N  10  
FYE  C7   O1   DOUB  N  N  11  
FYE  C7   C8   SING  N  N  12  
FYE  O3   C8   SING  N  N  13  
FYE  O3   C16  SING  N  N  14  
FYE  C15  C16  DOUB  Y  N  15  
FYE  C15  C14  SING  Y  N  16  
FYE  C8   C9   DOUB  N  N  17  
FYE  C16  C11  SING  Y  N  18  
FYE  C14  C13  DOUB  Y  N  19  
FYE  C9   C10  SING  N  N  20  
FYE  C11  C12  DOUB  Y  N  21  
FYE  C11  C10  SING  N  N  22  
FYE  C13  F    SING  N  N  23  
FYE  C13  C12  SING  Y  N  24  
FYE  C10  O2   DOUB  N  N  25  
FYE  C4   H1   SING  N  N  26  
FYE  C4   H2   SING  N  N  27  
FYE  C14  H3   SING  N  N  28  
FYE  C5   H4   SING  N  N  29  
FYE  C5   H5   SING  N  N  30  
FYE  C6   H6   SING  N  N  31  
FYE  C6   H7   SING  N  N  32  
FYE  C9   H8   SING  N  N  33  
FYE  C12  H9   SING  N  N  34  
FYE  C3   H10  SING  N  N  35  
FYE  C3   H11  SING  N  N  36  
FYE  C15  H12  SING  N  N  37  
FYE  N    H13  SING  N  N  38  
FYE  O    H14  SING  N  N  39  
FYE  C2   H15  SING  N  N  40  
FYE  C2   H16  SING  N  N  41  
FYE  C1   H17  SING  N  N  42  
FYE  C1   H18  SING  N  N  43  
#   #
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
FYE  InChI             InChI                 1.03   "InChI=1S/C17H18FNO4/c18-11-4-5-14-12(8-11)13(20)9-15(23-14)16(21)19-10-17(22)6-2-1-3-7-17/h4-5,8-9,22H,1-3,6-7,10H2,(H,19,21)"  
FYE  InChIKey          InChI                 1.03   PHMBHONIMDVOKO-UHFFFAOYSA-N  
FYE  SMILES_CANONICAL  CACTVS                3.385  "OC1(CCCCC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2"  
FYE  SMILES            CACTVS                3.385  "OC1(CCCCC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2"  
FYE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCCCC3)O"  
FYE  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCCCC3)O"  
#
_pdbx_chem_comp_identifier.comp_id          FYE
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FYE  "Create component"  2018-08-17  EBI   
FYE  "Initial release"   2019-04-03  RCSB  
##
