data_D3P
# 
_chem_comp.id                                    D3P 
_chem_comp.name                                  "(2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID" 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H9 N O4" 
_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                        183.161 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     D3P 
_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 
D3P N   N   N 0 1 N N N Y Y N 40.857 34.553 -23.123 -1.612 -0.449 0.044  N   D3P 1  
D3P CA  CA  C 0 1 N N R Y N N 42.037 34.873 -22.311 -0.301 0.173  -0.209 CA  D3P 2  
D3P C   C   C 0 1 N N N Y N Y 41.609 35.914 -21.220 -0.435 1.663  0.102  C   D3P 3  
D3P O   O   O 0 1 N N N Y N Y 40.530 35.797 -20.614 -1.432 2.192  0.576  O   D3P 4  
D3P C1  C1  C 0 1 Y N N N N N 42.689 33.742 -21.593 0.807  -0.463 0.561  C1  D3P 5  
D3P C2  C2  C 0 1 Y N N N N N 41.902 32.754 -21.080 1.885  -1.036 -0.112 C2  D3P 6  
D3P C3  C3  C 0 1 Y N N N N N 42.471 31.693 -20.383 2.921  -1.631 0.608  C3  D3P 7  
D3P O3  O3  O 0 1 N N N N N N 41.637 30.725 -19.909 3.973  -2.191 -0.049 O3  D3P 8  
D3P C4  C4  C 0 1 Y N N N N N 43.826 31.619 -20.189 2.878  -1.652 2.002  C4  D3P 9  
D3P C5  C5  C 0 1 Y N N N N N 44.626 32.637 -20.795 1.800  -1.079 2.676  C5  D3P 10 
D3P O5  O5  O 0 1 N N N N N N 45.981 32.572 -20.667 1.758  -1.100 4.036  O5  D3P 11 
D3P C6  C6  C 0 1 Y N N N N N 44.065 33.722 -21.410 0.764  -0.484 1.955  C6  D3P 12 
D3P OXT OXT O 0 1 N Y N Y N Y ?      ?      ?       0.677  2.375  -0.228 OXT D3P 13 
D3P H   HN1 H 0 1 N N N Y Y N 41.162 34.158 -24.013 -1.625 -1.415 0.265  HN1 D3P 14 
D3P H2  HN2 H 0 1 N Y N Y Y N 40.422 35.421 -23.434 -2.419 0.066  -0.215 HN2 D3P 15 
D3P HA  HA  H 0 1 N N N Y N N 42.797 35.352 -22.972 -0.103 0.098  -1.295 HA  D3P 16 
D3P H1  H2  H 0 1 N Y N N N N 40.808 32.796 -21.218 1.921  -1.021 -1.199 H2  D3P 17 
D3P H3  H3  H 0 1 N Y N N N N 42.026 30.000 -19.433 4.563  -2.638 0.579  H3  D3P 18 
D3P H4  H4  H 0 1 N N N N N N 44.279 30.810 -19.592 3.686  -2.115 2.564  H4  D3P 19 
D3P H5  H5  H 0 1 N N N N N N 46.371 31.818 -20.240 1.063  -0.505 4.360  H5  D3P 20 
D3P H6  H6  H 0 1 N N N N N N 44.692 34.562 -21.753 -0.076 -0.038 2.483  H6  D3P 21 
D3P HXT HXT H 0 1 N Y N Y N Y ?      ?      ?       0.618  3.340  -0.059 HXT D3P 22 
# 
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 
D3P N   CA  SING N N 1  
D3P N   H   SING N N 2  
D3P N   H2  SING N N 3  
D3P CA  C   SING N N 4  
D3P CA  C1  SING N N 5  
D3P CA  HA  SING N N 6  
D3P C   O   DOUB N N 7  
D3P C   OXT SING N N 8  
D3P C1  C2  DOUB Y N 9  
D3P C1  C6  SING Y N 10 
D3P C2  C3  SING Y N 11 
D3P C2  H1  SING N N 12 
D3P C3  O3  SING N N 13 
D3P C3  C4  DOUB Y N 14 
D3P O3  H3  SING N N 15 
D3P C4  C5  SING Y N 16 
D3P C4  H4  SING N N 17 
D3P C5  O5  SING N N 18 
D3P C5  C6  DOUB Y N 19 
D3P O5  H5  SING N N 20 
D3P C6  H6  SING N N 21 
D3P OXT HXT SING N N 22 
# 
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 
D3P SMILES           ACDLabs              10.04 "O=C(O)C(c1cc(O)cc(O)c1)N"                                                                
D3P SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C(O)=O)c1cc(O)cc(O)c1"                                                           
D3P SMILES           CACTVS               3.341 "N[CH](C(O)=O)c1cc(O)cc(O)c1"                                                             
D3P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1O)O)[C@H](C(=O)O)N"                                                            
D3P SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1O)O)C(C(=O)O)N"                                                                
D3P InChI            InChI                1.03  "InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m1/s1" 
D3P InChIKey         InChI                1.03  HOOWCUZPEFNHDT-SSDOTTSWSA-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 
D3P "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-amino(3,5-dihydroxyphenyl)ethanoic acid"      
D3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-2-(3,5-dihydroxyphenyl)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 
D3P "Create component"  2004-09-08 EBI  
D3P "Modify descriptor" 2011-06-04 RCSB 
D3P "Modify backbone"   2023-11-03 PDBE 
D3P "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            D3P 
_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      ? 
# 
