data_FXX
#

_chem_comp.id                                   FXX
_chem_comp.name                                 "(3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H11 F3 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-08
_chem_comp.pdbx_modified_date                   2020-11-27
_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                       292.211
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FXX
_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       7CI5
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
FXX  C    C1   C  0  1  N  N  N  -2.122  13.307  10.360   4.345  -0.919  -0.076  C    FXX   1  
FXX  C1   C2   C  0  1  Y  N  N  -1.772  10.119  10.100   2.871   1.339  -0.253  C1   FXX   2  
FXX  C2   C3   C  0  1  Y  N  N  -2.171  11.108   9.240   2.211   0.128  -0.104  C2   FXX   3  
FXX  C3   C4   C  0  1  Y  N  N  -2.035  10.946   7.860   0.826   0.096  -0.049  C3   FXX   4  
FXX  C4   C5   C  0  1  Y  N  N  -1.455   9.796   7.322   0.103   1.277  -0.144  C4   FXX   5  
FXX  C5   C6   C  0  1  Y  N  N  -1.017   8.821   8.215   0.769   2.487  -0.293  C5   FXX   6  
FXX  C6   C7   C  0  1  Y  N  N  -1.172   8.989   9.586   2.149   2.515  -0.341  C6   FXX   7  
FXX  O7   O1   O  0  1  N  N  N  -2.780  12.206   9.776   2.922  -1.027  -0.012  O7   FXX   8  
FXX  N8   N1   N  0  1  N  N  N  -1.321   9.710   5.962  -1.294   1.249  -0.089  N8   FXX   9  
FXX  C9   C8   C  0  1  N  N  N  -0.719   8.722   5.274  -1.921   0.331   0.673  C9   FXX  10  
FXX  C10  C9   C  0  1  N  N  R  -0.688   8.818   3.764  -3.424   0.222   0.640  C10  FXX  11  
FXX  N11  N2   N  0  1  N  N  N  -0.616   7.433   3.224  -3.891  -0.469   1.849  N11  FXX  12  
FXX  O12  O2   O  0  1  N  N  N  -0.183   7.756   5.786  -1.275  -0.409   1.385  O12  FXX  13  
FXX  C17  C10  C  0  1  N  N  N   0.517   9.679   3.354  -3.851  -0.570  -0.598  C17  FXX  14  
FXX  C18  C11  C  0  1  N  N  N   0.414  10.539   2.095  -5.355  -0.573  -0.697  C18  FXX  15  
FXX  O19  O3   O  0  1  N  N  N  -0.605  10.544   1.349  -6.017  -0.001   0.136  O19  FXX  16  
FXX  O20  O4   O  0  1  N  N  N   1.441  11.235   1.860  -5.959  -1.212  -1.711  O20  FXX  17  
FXX  F13  F1   F  0  1  N  N  N  -0.850  13.020  10.565   4.800  -0.113   0.973  F13  FXX  18  
FXX  F14  F2   F  0  1  N  N  N  -2.669  13.619  11.516   4.915  -2.192   0.034  F14  FXX  19  
FXX  F16  F3   F  0  1  N  N  N  -2.334  14.310   9.536   4.715  -0.346  -1.298  F16  FXX  20  
FXX  H1   H1   H  0  1  N  N  N  -1.925  10.223  11.164   3.950   1.364  -0.295  H1   FXX  21  
FXX  H2   H2   H  0  1  N  N  N  -2.385  11.724   7.197   0.311  -0.846   0.067  H2   FXX  22  
FXX  H3   H3   H  0  1  N  N  N  -0.551   7.923   7.837   0.208   3.406  -0.367  H3   FXX  23  
FXX  H4   H4   H  0  1  N  N  N  -0.817   8.223  10.259   2.666   3.457  -0.457  H4   FXX  24  
FXX  H5   H5   H  0  1  N  N  N  -1.710  10.458   5.425  -1.813   1.890  -0.600  H5   FXX  25  
FXX  H6   H6   H  0  1  N  N  N  -1.610   9.304   3.412  -3.859   1.221   0.601  H6   FXX  26  
FXX  H7   H7   H  0  1  N  N  N  -1.420   6.917   3.519  -4.899  -0.497   1.882  H7   FXX  27  
FXX  H8   H8   H  0  1  N  N  N  -0.589   7.466   2.225  -3.501  -1.397   1.909  H8   FXX  28  
FXX  H10  H10  H  0  1  N  N  N   1.368   8.997   3.211  -3.429  -0.106  -1.489  H10  FXX  29  
FXX  H11  H11  H  0  1  N  N  N   0.729  10.358   4.193  -3.490  -1.595  -0.515  H11  FXX  30  
FXX  H12  H12  H  0  1  N  N  N   1.310  11.734   1.062  -6.925  -1.186  -1.733  H12  FXX  31  
#   #
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
FXX  O19  C18  DOUB  N  N   1  
FXX  O20  C18  SING  N  N   2  
FXX  C18  C17  SING  N  N   3  
FXX  N11  C10  SING  N  N   4  
FXX  C17  C10  SING  N  N   5  
FXX  C10  C9   SING  N  N   6  
FXX  C9   O12  DOUB  N  N   7  
FXX  C9   N8   SING  N  N   8  
FXX  N8   C4   SING  N  N   9  
FXX  C4   C3   DOUB  Y  N  10  
FXX  C4   C5   SING  Y  N  11  
FXX  C3   C2   SING  Y  N  12  
FXX  C5   C6   DOUB  Y  N  13  
FXX  C2   O7   SING  N  N  14  
FXX  C2   C1   DOUB  Y  N  15  
FXX  F16  C    SING  N  N  16  
FXX  C6   C1   SING  Y  N  17  
FXX  O7   C    SING  N  N  18  
FXX  C    F13  SING  N  N  19  
FXX  C    F14  SING  N  N  20  
FXX  C1   H1   SING  N  N  21  
FXX  C3   H2   SING  N  N  22  
FXX  C5   H3   SING  N  N  23  
FXX  C6   H4   SING  N  N  24  
FXX  N8   H5   SING  N  N  25  
FXX  C10  H6   SING  N  N  26  
FXX  N11  H7   SING  N  N  27  
FXX  N11  H8   SING  N  N  28  
FXX  C17  H10  SING  N  N  29  
FXX  C17  H11  SING  N  N  30  
FXX  O20  H12  SING  N  N  31  
#   #
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
FXX  InChI             InChI                 1.03   "InChI=1S/C11H11F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)16-10(19)8(15)5-9(17)18/h1-4,8H,5,15H2,(H,16,19)(H,17,18)/t8-/m1/s1"  
FXX  InChIKey          InChI                 1.03   LHAPJSHUQJWWEP-MRVPVSSYSA-N  
FXX  SMILES_CANONICAL  CACTVS                3.385  "N[C@H](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1"  
FXX  SMILES            CACTVS                3.385  "N[CH](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1"  
FXX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CC(=O)O)N"  
FXX  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)OC(F)(F)F)NC(=O)C(CC(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          FXX
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(3~{R})-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FXX  "Create component"  2020-07-08  PDBJ  
FXX  "Initial release"   2020-12-02  RCSB  
##
