data_SFE
# 
_chem_comp.id                                    SFE 
_chem_comp.name                                  "(3S)-3-amino-3-phenylpropanoic acid" 
_chem_comp.type                                  "PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         S-BETA-PHENYLALANINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-05-30 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        165.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SFE 
_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        2YKY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
SFE N    N    N 0 1 N N N Y Y N 8.122 115.856 -9.769  0.760  1.656  -0.688 N    SFE 1  
SFE O    O    O 0 1 N N N Y N Y 3.654 114.056 -11.133 3.096  0.182  -0.875 O    SFE 2  
SFE OXT  OXT  O 0 1 N Y N Y N Y 5.567 112.896 -11.324 3.708  -0.769 1.024  OXT  SFE 3  
SFE CZ   CZ   C 0 1 Y N N N N N 6.979 117.591 -14.264 -3.675 -0.302 0.355  CZ   SFE 4  
SFE CE2  CE2  C 0 1 Y N N N N N 7.728 116.407 -14.247 -3.049 -1.160 -0.530 CE2  SFE 5  
SFE CE1  CE1  C 0 1 Y N N N N N 6.279 118.000 -13.138 -2.964 0.729  0.938  CE1  SFE 6  
SFE CD2  CD2  C 0 1 Y N N N N N 7.782 115.621 -13.098 -1.709 -0.990 -0.826 CD2  SFE 7  
SFE CD1  CD1  C 0 1 Y N N N N N 6.332 117.211 -11.995 -1.626 0.902  0.638  CD1  SFE 8  
SFE CA   CA   C 0 1 N N N Y N N 5.687 114.974 -10.153 1.314  -0.375 0.563  CA   SFE 9  
SFE C    C    C 0 1 N N N Y N Y 4.901 113.887 -10.941 2.771  -0.300 0.184  C    SFE 10 
SFE CG   CG   C 0 1 Y N N N N N 7.072 116.028 -11.973 -0.996 0.038  -0.237 CG   SFE 11 
SFE CB   CB   C 0 1 N N S Y N N 7.135 115.188 -10.697 0.464  0.223  -0.560 CB   SFE 12 
SFE HN1  HN1  H 0 1 N N N Y Y N 9.008 115.937 -10.226 0.259  2.061  -1.465 HN1  SFE 13 
SFE HN2  HN2  H 0 1 N Y N Y Y N 7.788 116.767 -9.527  0.553  2.146  0.170  HN2  SFE 14 
SFE HB   HB   H 0 1 N N N Y N N 7.512 114.166 -10.850 0.696  -0.281 -1.499 HB   SFE 15 
SFE HA1C HA1C H 0 0 N N N Y N N 5.755 114.659 -9.101  1.032  -1.416 0.717  HA1C SFE 16 
SFE HA2C HA2C H 0 0 N N N Y N N 5.141 115.925 -10.236 1.149  0.186  1.482  HA2C SFE 17 
SFE HD2  HD2  H 0 1 N N N N N N 8.365 114.712 -13.081 -1.217 -1.666 -1.510 HD2  SFE 18 
SFE HE2  HE2  H 0 1 N N N N N N 8.268 116.101 -15.131 -3.605 -1.963 -0.990 HE2  SFE 19 
SFE HXT  HXT  H 0 1 N Y N Y N Y 4.997 112.288 -11.781 4.629  -0.699 0.737  HXT  SFE 20 
SFE HD1  HD1  H 0 1 N N N N N N 5.793 117.518 -11.111 -1.070 1.708  1.094  HD1  SFE 21 
SFE HE1  HE1  H 0 1 N N N N N N 5.704 118.914 -13.149 -3.453 1.399  1.630  HE1  SFE 22 
SFE HZ   HZ   H 0 1 N N N N N N 6.946 118.191 -15.162 -4.721 -0.436 0.586  HZ   SFE 23 
# 
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 
SFE N   CB   SING N N 1  
SFE CA  CB   SING N N 2  
SFE CA  C    SING N N 3  
SFE CD2 CG   SING Y N 4  
SFE CD2 CE2  DOUB Y N 5  
SFE O   C    DOUB N N 6  
SFE OXT C    SING N N 7  
SFE CG  CD1  DOUB Y N 8  
SFE CG  CB   SING N N 9  
SFE CD1 CE1  SING Y N 10 
SFE CE1 CZ   DOUB Y N 11 
SFE CZ  CE2  SING Y N 12 
SFE N   HN1  SING N N 13 
SFE N   HN2  SING N N 14 
SFE CB  HB   SING N N 15 
SFE CA  HA1C SING N N 16 
SFE CA  HA2C SING N N 17 
SFE CD2 HD2  SING N N 18 
SFE CE2 HE2  SING N N 19 
SFE CD1 HD1  SING N N 20 
SFE CE1 HE1  SING N N 21 
SFE CZ  HZ   SING N N 22 
SFE OXT HXT  SING N N 23 
# 
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 
SFE SMILES           ACDLabs              12.01 "O=C(O)CC(N)c1ccccc1"                                                                
SFE SMILES_CANONICAL CACTVS               3.370 "N[C@@H](CC(O)=O)c1ccccc1"                                                           
SFE SMILES           CACTVS               3.370 "N[CH](CC(O)=O)c1ccccc1"                                                             
SFE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C(CC(=O)O)N"                                                              
SFE SMILES           "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C(CC(=O)O)N"                                                              
SFE InChI            InChI                1.03  "InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" 
SFE InChIKey         InChI                1.03  UJOYFRCOTPUKAK-QMMMGPOBSA-N                                                          
# 
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 
SFE "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-amino-3-phenylpropanoic acid" 
SFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-azanyl-3-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 
SFE "Create component"     2011-05-30 EBI  
SFE "Modify aromatic_flag" 2011-06-04 RCSB 
SFE "Modify descriptor"    2011-06-04 RCSB 
SFE "Modify synonyms"      2020-06-05 PDBE 
SFE "Modify backbone"      2024-09-06 PDBE 
SFE "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      SFE 
_pdbx_chem_comp_synonyms.name         S-BETA-PHENYLALANINE 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 SFE DPN "Beta-amino acid" "Named protein modification"     "Amino-acid side chain and backbone" "Any position" ?   ?   ? ? 
2 SFE KWS None              "Covalent chemical modification" "Amino-acid side chain"              "Any position" CB2 N   ? ? 
3 SFE KWS None              "Covalent chemical modification" "Amino-acid side chain"              "Any position" N   CB2 ? ? 
# 
