data_DAH
# 
_chem_comp.id                                    DAH 
_chem_comp.name                                  3,4-DIHYDROXYPHENYLALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        197.188 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     DAH 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
DAH N   N   N 0 1 N N N 25.555 -0.857 3.336  -0.072 0.211  0.479  N   DAH 1  
DAH CA  CA  C 0 1 N N S 26.795 -1.640 3.515  1.268  -0.307 0.598  CA  DAH 2  
DAH C   C   C 0 1 N N N 27.808 -1.142 4.529  1.576  -1.295 -0.518 C   DAH 3  
DAH O   O   O 0 1 N N N 27.928 0.058  4.795  0.734  -2.051 -0.991 O   DAH 4  
DAH CB  CB  C 0 1 N N N 27.474 -1.580 2.120  1.484  -0.975 1.962  CB  DAH 5  
DAH CG  CG  C 0 1 Y N N 26.990 -2.714 1.283  2.940  -1.060 2.353  CG  DAH 6  
DAH CD1 CD1 C 0 1 Y N N 26.857 -2.503 -0.113 3.513  -0.020 3.068  CD1 DAH 7  
DAH CD2 CD2 C 0 1 Y N N 26.656 -3.962 1.802  3.677  -2.175 1.988  CD2 DAH 8  
DAH CE1 CE1 C 0 1 Y N N 26.405 -3.554 -0.945 4.858  -0.098 3.428  CE1 DAH 9  
DAH CE2 CE2 C 0 1 Y N N 26.216 -5.003 1.015  5.022  -2.253 2.349  CE2 DAH 10 
DAH CZ  CZ  C 0 1 Y N N 26.092 -4.805 -0.369 5.613  -1.215 3.069  CZ  DAH 11 
DAH OE2 OE2 O 0 1 N N N 25.893 -6.222 1.550  5.749  -3.349 1.993  OE2 DAH 12 
DAH OZ  OZ  O 0 1 N N N 25.652 -5.814 -1.207 6.925  -1.279 3.426  OZ  DAH 13 
DAH OXT OXT O 0 1 N Y N ?      ?      ?      2.856  -1.272 -0.961 OXT DAH 14 
DAH H   H   H 0 1 N N N 25.443 -0.229 4.106  -0.220 1.069  -0.024 H   DAH 15 
DAH H2  HN2 H 0 1 N Y N 24.772 -1.477 3.296  -0.796 -0.172 1.062  H2  DAH 16 
DAH HA  HA  H 0 1 N N N 26.503 -2.627 3.902  1.940  0.548  0.461  HA  DAH 17 
DAH HB2 1HB H 0 1 N N N 28.565 -1.652 2.240  0.953  -0.421 2.748  HB2 DAH 18 
DAH HB3 2HB H 0 1 N N N 27.221 -0.628 1.630  1.040  -1.979 1.966  HB3 DAH 19 
DAH HD1 HD1 H 0 1 N N N 27.100 -1.541 -0.540 2.932  0.854  3.352  HD1 DAH 20 
DAH HD2 HD2 H 0 1 N N N 26.746 -4.120 2.867  3.219  -2.986 1.427  HD2 DAH 21 
DAH HE1 HE1 H 0 1 N N N 26.300 -3.401 -2.009 5.312  0.715  3.989  HE1 DAH 22 
DAH HE2 HOE H 0 1 N N N 26.684 -6.734 1.674  5.274  -4.159 2.236  HE2 DAH 23 
DAH HZ  HOZ H 0 1 N N N 26.372 -6.403 -1.399 7.264  -2.179 3.296  HZ  DAH 24 
DAH HXT HXT H 0 1 N Y N 0.634  0.312  0.635  3.053  -1.904 -1.684 HXT DAH 25 
# 
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 
DAH N   CA  SING N N 1  
DAH N   H   SING N N 2  
DAH N   H2  SING N N 3  
DAH CA  C   SING N N 4  
DAH CA  CB  SING N N 5  
DAH CA  HA  SING N N 6  
DAH C   O   DOUB N N 7  
DAH C   OXT SING N N 8  
DAH CB  CG  SING N N 9  
DAH CB  HB2 SING N N 10 
DAH CB  HB3 SING N N 11 
DAH CG  CD1 DOUB Y N 12 
DAH CG  CD2 SING Y N 13 
DAH CD1 CE1 SING Y N 14 
DAH CD1 HD1 SING N N 15 
DAH CD2 CE2 DOUB Y N 16 
DAH CD2 HD2 SING N N 17 
DAH CE1 CZ  DOUB Y N 18 
DAH CE1 HE1 SING N N 19 
DAH CE2 CZ  SING Y N 20 
DAH CE2 OE2 SING N N 21 
DAH CZ  OZ  SING N N 22 
DAH OE2 HE2 SING N N 23 
DAH OZ  HZ  SING N N 24 
DAH OXT HXT SING N N 25 
# 
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 
DAH SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1cc(O)c(O)cc1"                                                                              
DAH InChI            InChI                1.02b "InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H" 
DAH InChIKey         InChI                1.02b WTDRDQBEARUVNC-UDXUTFKQDG                                                                                
DAH SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O"                                                                         
DAH SMILES           CACTVS               3.341 "N[CH](Cc1ccc(O)c(O)c1)C(O)=O"                                                                           
DAH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C[C@@H](C(=O)O)N)O)O"                                                                         
DAH SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(C(=O)O)N)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 
DAH "SYSTEMATIC NAME" ACDLabs              10.04 3-hydroxy-L-tyrosine                                 
DAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" 
# 
