data_D4P
# 
_chem_comp.id                                    D4P 
_chem_comp.name                                  "(2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-08 
_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                        167.162 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     D4P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1W7Q 
_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 
D4P N   N   N 0 1 N N N Y Y N 42.535 36.850 -21.020 1.976  -2.360 -2.198 N   D4P 1  
D4P CA  CA  C 0 1 N N S Y N N 42.360 37.818 -19.937 1.931  -1.013 -1.603 CA  D4P 2  
D4P C   C   C 0 1 N N N Y N Y 42.474 39.219 -20.475 3.135  -0.229 -2.124 C   D4P 3  
D4P O   O   O 0 1 N N N Y N Y 43.386 39.523 -21.280 4.022  -0.695 -2.827 O   D4P 4  
D4P C1  C1  C 0 1 Y N N N N N 43.339 37.690 -18.807 1.885  -1.036 -0.112 C1  D4P 5  
D4P C2  C2  C 0 1 Y N N N N N 43.063 38.276 -17.586 0.807  -0.463 0.561  C2  D4P 6  
D4P C3  C3  C 0 1 Y N N N N N 43.930 38.186 -16.520 0.764  -0.484 1.955  C3  D4P 7  
D4P C4  C4  C 0 1 Y N N N N N 45.079 37.478 -16.708 1.800  -1.079 2.676  C4  D4P 8  
D4P O4  O4  O 0 1 N N N N N N 45.987 37.379 -15.702 1.759  -1.098 4.036  O4  D4P 9  
D4P C5  C5  C 0 1 Y N N N N N 45.353 36.877 -17.925 2.878  -1.652 2.002  C5  D4P 10 
D4P C6  C6  C 0 1 Y N N N N N 44.511 37.009 -19.018 2.921  -1.631 0.608  C6  D4P 11 
D4P OXT OXT O 0 1 N Y N Y N Y ?      ?      ?       3.148  1.065  -1.703 OXT D4P 12 
D4P H   HN1 H 0 1 N N N Y Y N 43.467 36.471 -21.188 1.459  -3.075 -1.748 HN1 D4P 13 
D4P H2  HN2 H 0 1 N Y N Y Y N 42.461 37.179 -21.983 2.670  -2.532 -2.885 HN2 D4P 14 
D4P HA  HA  H 0 1 N N N Y N N 41.333 37.690 -19.521 1.035  -0.505 -2.005 HA  D4P 15 
D4P H1  H2  H 0 1 N N N N N N 42.119 38.833 -17.462 -0.005 0.002  0.008  H2  D4P 16 
D4P H3  H3  H 0 1 N Y N N N N 43.704 38.667 -15.554 -0.079 -0.036 2.474  H3  D4P 17 
D4P H4  H4  H 0 1 N Y N N N N 46.788 36.885 -15.833 1.063  -0.504 4.360  H4  D4P 18 
D4P H5  H5  H 0 1 N N N N N N 46.271 36.274 -18.028 3.689  -2.116 2.558  H5  D4P 19 
D4P H6  H6  H 0 1 N N N N N N 44.769 36.589 -20.005 3.766  -2.080 0.092  H6  D4P 20 
D4P HXT HXT H 0 1 N Y N Y N Y ?      ?      ?       3.918  1.593  -2.004 HXT D4P 21 
# 
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 
D4P N   CA  SING N N 1  
D4P N   H   SING N N 2  
D4P N   H2  SING N N 3  
D4P CA  C   SING N N 4  
D4P CA  C1  SING N N 5  
D4P CA  HA  SING N N 6  
D4P C   O   DOUB N N 7  
D4P C   OXT SING N N 8  
D4P C1  C2  DOUB Y N 9  
D4P C1  C6  SING Y N 10 
D4P C2  C3  SING Y N 11 
D4P C2  H1  SING N N 12 
D4P C3  C4  DOUB Y N 13 
D4P C3  H3  SING N N 14 
D4P C4  O4  SING N N 15 
D4P C4  C5  SING Y N 16 
D4P O4  H4  SING N N 17 
D4P C5  C6  DOUB Y N 18 
D4P C5  H5  SING N N 19 
D4P C6  H6  SING N N 20 
D4P OXT HXT SING N N 21 
# 
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 
D4P SMILES           ACDLabs              10.04 "O=C(O)C(N)c1ccc(O)cc1"                                                             
D4P SMILES_CANONICAL CACTVS               3.341 "N[C@H](C(O)=O)c1ccc(O)cc1"                                                         
D4P SMILES           CACTVS               3.341 "N[CH](C(O)=O)c1ccc(O)cc1"                                                          
D4P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[C@@H](C(=O)O)N)O"                                                        
D4P SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(C(=O)O)N)O"                                                             
D4P InChI            InChI                1.03  "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1" 
D4P InChIKey         InChI                1.03  LJCWONGJFPCTTL-ZETCQYMHSA-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 
D4P "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-amino(4-hydroxyphenyl)ethanoic acid"      
D4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-2-(4-hydroxyphenyl)ethanoic 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 
D4P "Create component"  2004-09-08 EBI  
D4P "Modify descriptor" 2011-06-04 RCSB 
D4P "Modify backbone"   2023-11-03 PDBE 
D4P "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            D4P 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any 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      ? 
# 
