data_FX9
# 
_chem_comp.id                                    FX9 
_chem_comp.name                                  "(2S)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H10 F3 N O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-06-30 
_chem_comp.pdbx_modified_date                    2023-10-27 
_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                        233.187 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     FX9 
_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        8KE2 
_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 
FX9 CA  C1  C 0 1 N N S -9.944  138.191 12.792 2.554  0.084  -0.398 C02 FX9 1  
FX9 CB  C2  C 0 1 N N N -9.605  138.686 11.405 1.777  -0.169 0.895  C03 FX9 2  
FX9 CG  C3  C 0 1 Y N N -8.772  137.708 10.609 0.399  -0.680 0.562  C04 FX9 3  
FX9 CD1 C4  C 0 1 Y N N -7.438  137.970 10.392 0.177  -2.039 0.435  C05 FX9 4  
FX9 CZ  C5  C 0 1 Y N N -7.245  135.947 9.170  -2.129 -1.618 -0.051 C07 FX9 5  
FX9 CE2 C6  C 0 1 Y N N -8.576  135.704 9.390  -1.909 -0.260 0.082  C08 FX9 6  
FX9 CD2 C7  C 0 1 Y N N -9.346  136.578 10.098 -0.645 0.209  0.388  C13 FX9 7  
FX9 C   C8  C 0 1 N N N -10.933 137.028 12.701 3.885  0.710  -0.071 C14 FX9 8  
FX9 CE1 C9  C 0 1 Y N N -6.671  137.094 9.662  -1.086 -2.508 0.128  C06 FX9 9  
FX9 C09 C10 C 0 1 N N N -9.232  134.464 8.840  -3.046 0.710  -0.113 C09 FX9 10 
FX9 F10 F1  F 0 1 N N N -9.896  133.851 9.789  -4.214 0.004  -0.419 F10 FX9 11 
FX9 F11 F2  F 0 1 N N N -8.337  133.635 8.325  -3.239 1.445  1.061  F11 FX9 12 
FX9 F12 F3  F 0 1 N N N -10.116 134.730 7.906  -2.739 1.582  -1.164 F12 FX9 13 
FX9 N   N1  N 0 1 N N N -8.720  137.801 13.464 2.770  -1.189 -1.097 N01 FX9 14 
FX9 O   O1  O 0 1 N N N -12.051 137.145 12.221 4.883  0.029  -0.046 O15 FX9 15 
FX9 OXT O2  O 0 1 N Y N -10.620 135.925 13.118 3.962  2.024  0.194  O16 FX9 16 
FX9 HA  H1  H 0 1 N N N -10.422 139.010 13.350 1.984  0.758  -1.038 H1  FX9 17 
FX9 HB2 H2  H 0 1 N N N -9.044  139.628 11.498 2.304  -0.911 1.496  H2  FX9 18 
FX9 HB3 H3  H 0 1 N N N -10.543 138.870 10.861 1.693  0.761  1.457  H3  FX9 19 
FX9 HD1 H4  H 0 1 N N N -6.993  138.867 10.797 0.992  -2.735 0.575  H4  FX9 20 
FX9 HZ  H5  H 0 1 N N N -6.650  135.239 8.612  -3.116 -1.984 -0.290 H5  FX9 21 
FX9 HD2 H6  H 0 1 N N N -10.396 136.380 10.253 -0.473 1.270  0.492  H6  FX9 22 
FX9 HE1 H7  H 0 1 N N N -5.628  137.305 9.477  -1.258 -3.569 0.024  H7  FX9 23 
FX9 H   H8  H 0 1 N N N -8.934  137.472 14.384 3.225  -1.042 -1.986 H8  FX9 24 
FX9 H2  H9  H 0 1 N N N -8.273  137.073 12.945 3.297  -1.832 -0.524 H9  FX9 25 
FX9 HXT H11 H 0 1 N N N -11.341 135.320 12.988 4.837  2.379  0.399  H11 FX9 26 
# 
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 
FX9 F12 C09 SING N N 1  
FX9 F11 C09 SING N N 2  
FX9 C09 CE2 SING N N 3  
FX9 C09 F10 SING N N 4  
FX9 CZ  CE2 DOUB Y N 5  
FX9 CZ  CE1 SING Y N 6  
FX9 CE2 CD2 SING Y N 7  
FX9 CE1 CD1 DOUB Y N 8  
FX9 CD2 CG  DOUB Y N 9  
FX9 CD1 CG  SING Y N 10 
FX9 CG  CB  SING N N 11 
FX9 CB  CA  SING N N 12 
FX9 O   C   DOUB N N 13 
FX9 C   CA  SING N N 14 
FX9 C   OXT SING N N 15 
FX9 CA  N   SING N N 16 
FX9 CA  HA  SING N N 17 
FX9 CB  HB2 SING N N 18 
FX9 CB  HB3 SING N N 19 
FX9 CD1 HD1 SING N N 20 
FX9 CZ  HZ  SING N N 21 
FX9 CD2 HD2 SING N N 22 
FX9 CE1 HE1 SING N N 23 
FX9 N   H   SING N N 24 
FX9 N   H2  SING N N 25 
FX9 OXT HXT SING N N 26 
# 
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 
FX9 InChI            InChI                1.03  "InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1" 
FX9 InChIKey         InChI                1.03  BURBNIPKSRJAIQ-QMMMGPOBSA-N                                                                         
FX9 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1cccc(c1)C(F)(F)F)C(O)=O"                                                                
FX9 SMILES           CACTVS               3.385 "N[CH](Cc1cccc(c1)C(F)(F)F)C(O)=O"                                                                  
FX9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)C[C@@H](C(=O)O)N"                                                              
FX9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)CC(C(=O)O)N"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           FX9 
_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        "(2~{S})-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic 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 
FX9 "Create component"              2020-06-30 PDBJ 
FX9 "Modify leaving atom flag"      2020-07-01 PDBJ 
FX9 "Modify model coordinates code" 2023-08-20 PDBJ 
FX9 "Initial release"               2023-11-01 RCSB 
# 
