data_TYF
# 
_chem_comp.id                                    TYF 
_chem_comp.name                                  "(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-01 
_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                        182.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TYF 
_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        4MSW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
TYF O   O2  O 0 1 N N N Y N Y -2.781 -3.168 6.888 3.937  -0.798 -0.078 O2  TYF 1  
TYF C   C1  C 0 1 N N N Y N Y -2.868 -1.852 6.703 3.181  0.143  -0.129 C1  TYF 2  
TYF OXT O1  O 0 1 N Y N Y N Y -2.288 -1.005 7.440 3.644  1.388  0.065  O1  TYF 3  
TYF CA  C2  C 0 1 N N S Y N N -3.773 -1.418 5.547 1.718  -0.080 -0.417 C2  TYF 4  
TYF C3  C3  C 0 1 N N N N N N -5.217 -1.514 6.041 0.891  0.326  0.804  C3  TYF 5  
TYF O3  O3  O 0 1 N N N N N N -9.218 0.667  2.708 -4.591 -0.072 -0.428 O3  TYF 6  
TYF C4  C4  C 0 1 Y N N N N N -6.258 -0.923 5.123 -0.576 0.220  0.475  C4  TYF 7  
TYF O4  O4  O 0 1 N N N Y Y N -3.602 -2.250 4.358 1.495  -1.462 -0.705 O4  TYF 8  
TYF C5  C5  C 0 1 Y N N N N N -6.234 0.423  4.777 -1.250 -0.966 0.701  C5  TYF 9  
TYF C6  C6  C 0 1 Y N N N N N -7.224 0.969  3.966 -2.594 -1.067 0.400  C6  TYF 10 
TYF C7  C7  C 0 1 Y N N N N N -8.235 0.164  3.510 -3.269 0.024  -0.130 C7  TYF 11 
TYF C8  C8  C 0 1 Y N N N N N -8.277 -1.167 3.849 -2.590 1.213  -0.356 C8  TYF 12 
TYF C9  C9  C 0 1 Y N N N N N -7.301 -1.700 4.651 -1.247 1.310  -0.048 C9  TYF 13 
TYF HXT HO1 H 0 1 N Y N Y N Y -1.801 -1.456 8.119 4.590  1.481  0.243  HO1 TYF 14 
TYF HA  H2  H 0 1 N N N Y N N -3.552 -0.369 5.300 1.421  0.522  -1.275 H2  TYF 15 
TYF H3  H3  H 0 1 N N N N N N -5.456 -2.578 6.184 1.125  -0.335 1.638  H3  TYF 16 
TYF H3A H3A H 0 1 N N N N N N -5.280 -0.991 7.007 1.128  1.354  1.078  H3A TYF 17 
TYF HO3 HO3 H 0 1 N N N N N N -9.832 -0.024 2.487 -5.177 0.171  0.302  HO3 TYF 18 
TYF H   HO4 H 0 1 N Y N Y Y N -3.198 -3.074 4.603 1.738  -2.059 0.016  HO4 TYF 19 
TYF H5  H5  H 0 1 N N N N N N -5.437 1.053  5.142 -0.725 -1.815 1.113  H5  TYF 20 
TYF H6  H6  H 0 1 N N N N N N -7.196 2.015  3.699 -3.120 -1.993 0.576  H6  TYF 21 
TYF H8  H8  H 0 1 N N N N N N -9.078 -1.793 3.484 -3.113 2.063  -0.769 H8  TYF 22 
TYF H9  H9  H 0 1 N N N N N N -7.347 -2.745 4.919 -0.719 2.235  -0.224 H9  TYF 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 
TYF C   O   DOUB N N 1  
TYF CA  C   SING N N 2  
TYF C   OXT SING N N 3  
TYF OXT HXT SING N N 4  
TYF O4  CA  SING N N 5  
TYF CA  C3  SING N N 6  
TYF CA  HA  SING N N 7  
TYF C4  C3  SING N N 8  
TYF C3  H3  SING N N 9  
TYF C3  H3A SING N N 10 
TYF O3  C7  SING N N 11 
TYF O3  HO3 SING N N 12 
TYF C9  C4  DOUB Y N 13 
TYF C5  C4  SING Y N 14 
TYF O4  H   SING N N 15 
TYF C6  C5  DOUB Y N 16 
TYF C5  H5  SING N N 17 
TYF C7  C6  SING Y N 18 
TYF C6  H6  SING N N 19 
TYF C7  C8  DOUB Y N 20 
TYF C8  C9  SING Y N 21 
TYF C8  H8  SING N N 22 
TYF C9  H9  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 
TYF SMILES           ACDLabs              12.01 "O=C(O)C(O)Cc1ccc(O)cc1"                                                                  
TYF InChI            InChI                1.03  "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1" 
TYF InChIKey         InChI                1.03  JVGVDSSUAVXRDY-QMMMGPOBSA-N                                                               
TYF SMILES_CANONICAL CACTVS               3.385 "O[C@@H](Cc1ccc(O)cc1)C(O)=O"                                                             
TYF SMILES           CACTVS               3.385 "O[CH](Cc1ccc(O)cc1)C(O)=O"                                                               
TYF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C[C@@H](C(=O)O)O)O"                                                             
TYF SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CC(C(=O)O)O)O"                                                                  
# 
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 
TYF "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid"   
TYF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-(4-hydroxyphenyl)-2-oxidanyl-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 
TYF "Create component" 2013-10-01 RCSB 
TYF "Initial release"  2013-10-30 RCSB 
TYF "Modify backbone"  2023-11-03 PDBE 
TYF "Modify PCM"       2024-09-27 PDBE 
# 
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 TYF TYR Deamidation   "Named protein modification" "Amino-acid backbone" "Any position" ? ? ? ? 
2 TYF TYR Hydroxylation "Named protein modification" "Amino-acid backbone" "Any position" ? ? ? ? 
# 
