data_DGH
# 
_chem_comp.id                                    DGH 
_chem_comp.name                                  "(2R)-AMINO(4-HYDROXYPHENYL)ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_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                    2008-10-14 
_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                       ? 
_chem_comp.three_letter_code                     DGH 
_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 
# 
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 
DGH N   N   N 0 1 N N N 15.044 51.840 19.490 3.112  -0.311 -2.134 N   DGH 1  
DGH CA  CA  C 0 1 N N R 14.809 51.717 18.031 1.931  -1.013 -1.603 CA  DGH 2  
DGH C   C   C 0 1 N N N 13.330 51.744 17.766 1.932  -2.420 -2.199 C   DGH 3  
DGH O   O   O 0 1 N N N 12.523 52.130 18.638 2.822  -2.883 -2.900 O   DGH 4  
DGH C1  C1  C 0 1 Y N N 15.533 52.778 17.251 1.885  -1.036 -0.112 C1  DGH 5  
DGH C2  C2  C 0 1 Y N N 16.592 52.364 16.442 0.807  -0.463 0.561  C2  DGH 6  
DGH C3  C3  C 0 1 Y N N 17.197 53.400 15.734 0.764  -0.484 1.955  C3  DGH 7  
DGH C4  C4  C 0 1 Y N N 16.796 54.708 15.912 1.800  -1.079 2.676  C4  DGH 8  
DGH O4  O4  O 0 1 N N N 17.455 55.658 15.182 1.759  -1.098 4.036  O4  DGH 9  
DGH C5  C5  C 0 1 Y N N 15.738 55.147 16.669 2.878  -1.652 2.002  C5  DGH 10 
DGH C6  C6  C 0 1 Y N N 15.142 54.088 17.369 2.921  -1.631 0.608  C6  DGH 11 
DGH OXT OXT O 0 1 N Y N ?      ?      ?      0.809  -3.126 -1.893 OXT DGH 12 
DGH HN1 1HN H 0 1 N N N 14.661 52.453 20.209 3.901  -0.861 -2.374 HN1 DGH 13 
DGH HA2 2HA H 0 1 N N N 15.832 52.176 20.044 3.139  0.675  -2.036 HA2 DGH 14 
DGH HB  HB  H 0 1 N N N 15.198 50.725 17.703 1.035  -0.505 -2.005 HB  DGH 15 
DGH HA  HA  H 0 1 N N N 16.920 51.313 16.370 -0.005 0.002  0.008  HA  DGH 16 
DGH HD  HD  H 0 1 N N N 18.007 53.172 15.022 -0.079 -0.036 2.474  HD  DGH 17 
DGH HE  HE  H 0 1 N N N 17.179 56.559 15.305 1.063  -0.504 4.360  HE  DGH 18 
DGH HF  HF  H 0 1 N N N 15.401 56.196 16.720 3.689  -2.116 2.558  HF  DGH 19 
DGH HC  HC  H 0 1 N N N 14.310 54.322 18.055 3.766  -2.080 0.092  HC  DGH 20 
DGH HG  HG  H 0 1 N N N -0.935 0.017  -0.167 0.767  -4.028 -2.275 HG  DGH 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 
DGH N   CA  SING N N 1  
DGH N   HN1 SING N N 2  
DGH N   HA2 SING N N 3  
DGH CA  C   SING N N 4  
DGH CA  C1  SING N N 5  
DGH CA  HB  SING N N 6  
DGH C   O   DOUB N N 7  
DGH C   OXT SING N N 8  
DGH C1  C2  DOUB Y N 9  
DGH C1  C6  SING Y N 10 
DGH C2  C3  SING Y N 11 
DGH C2  HA  SING N N 12 
DGH C3  C4  DOUB Y N 13 
DGH C3  HD  SING N N 14 
DGH C4  O4  SING N N 15 
DGH C4  C5  SING Y N 16 
DGH O4  HE  SING N N 17 
DGH C5  C6  DOUB Y N 18 
DGH C5  HF  SING N N 19 
DGH C6  HC  SING N N 20 
DGH OXT HG  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 
DGH SMILES           ACDLabs              10.04 O=C(O)C(N)c1ccc(O)cc1                                                                   
DGH InChI            InChI                1.02b InChI=1/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1/f/h11H 
DGH InChIKey         InChI                1.02b LJCWONGJFPCTTL-OVWMGBBEDO                                                               
DGH SMILES_CANONICAL CACTVS               3.341 N[C@@H](C(O)=O)c1ccc(O)cc1                                                              
DGH SMILES           CACTVS               3.341 N[CH](C(O)=O)c1ccc(O)cc1                                                                
DGH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1[C@H](C(=O)O)N)O                                                               
DGH SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(C(=O)O)N)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 
DGH "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-amino(4-hydroxyphenyl)ethanoic acid"      
DGH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-2-(4-hydroxyphenyl)ethanoic acid" 
# 
