data_DOH
# 
_chem_comp.id                                    DOH 
_chem_comp.name                                  "BETA-HYDROXY ASPARTIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H7 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      BHD 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        149.102 
_chem_comp.one_letter_code                       D 
_chem_comp.three_letter_code                     DOH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PFX 
_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 
DOH N   N   N 0 1 N N N 172.401 149.377 119.175 0.326  1.685  0.231  N   DOH 1  
DOH CA  CA  C 0 1 N N S 173.705 149.732 118.617 -0.434 0.455  0.489  CA  DOH 2  
DOH C   C   C 0 1 N N N 173.814 149.509 117.098 -0.205 0.011  1.911  C   DOH 3  
DOH O   O   O 0 1 N N N 172.997 148.823 116.487 0.842  0.258  2.459  O   DOH 4  
DOH OXT OXT O 0 1 N Y N 174.813 150.159 116.495 -1.165 -0.657 2.568  OXT DOH 5  
DOH CB  CB  C 0 1 N N S 174.858 148.975 119.354 0.031  -0.643 -0.468 CB  DOH 6  
DOH CG  CG  C 0 1 N N N 174.793 147.506 118.982 -0.197 -0.200 -1.890 CG  DOH 7  
DOH OG1 OG1 O 0 1 N N N 176.136 149.513 118.993 1.423  -0.893 -0.266 OG1 DOH 8  
DOH OD1 OD1 O 0 1 N N N 173.784 146.863 119.322 0.735  -0.107 -2.652 OD1 DOH 9  
DOH OD2 OD2 O 0 1 N N N 175.758 147.022 118.354 -1.438 0.092  -2.311 OD2 DOH 10 
DOH HN1 1HN H 0 1 N N N 172.272 148.623 119.762 0.227  1.885  -0.752 HN1 DOH 11 
DOH HN2 2HN H 0 1 N N N 172.157 148.416 118.935 1.298  1.462  0.385  HN2 DOH 12 
DOH HA  HA  H 0 1 N N N 173.810 150.829 118.785 -1.496 0.645  0.334  HA  DOH 13 
DOH HXT HXT H 0 1 N Y N 174.880 150.021 115.557 -1.018 -0.941 3.481  HXT DOH 14 
DOH HB  HB  H 0 1 N N N 174.730 149.098 120.454 -0.533 -1.555 -0.277 HB  DOH 15 
DOH HG1 HG1 H 0 1 N N N 176.364 149.466 118.042 1.885  -0.062 -0.445 HG1 DOH 16 
DOH HD2 HD2 H 0 1 N N N 175.717 146.101 118.121 -1.585 0.376  -3.223 HD2 DOH 17 
# 
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 
DOH N   CA  SING N N 1  
DOH N   HN1 SING N N 2  
DOH N   HN2 SING N N 3  
DOH CA  C   SING N N 4  
DOH CA  CB  SING N N 5  
DOH CA  HA  SING N N 6  
DOH C   O   DOUB N N 7  
DOH C   OXT SING N N 8  
DOH OXT HXT SING N N 9  
DOH CB  CG  SING N N 10 
DOH CB  OG1 SING N N 11 
DOH CB  HB  SING N N 12 
DOH CG  OD1 DOUB N N 13 
DOH CG  OD2 SING N N 14 
DOH OG1 HG1 SING N N 15 
DOH OD2 HD2 SING N N 16 
# 
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 
DOH SMILES           ACDLabs              10.04 "O=C(O)C(N)C(O)C(=O)O"                                                                   
DOH InChI            InChI                1.02b "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1/f/h7,9H" 
DOH InChIKey         InChI                1.02b YYLQUHNPNCGKJQ-DIZWFQAUDX                                                                
DOH SMILES_CANONICAL CACTVS               3.341 "N[C@@H]([C@H](O)C(O)=O)C(O)=O"                                                          
DOH SMILES           CACTVS               3.341 "N[CH]([CH](O)C(O)=O)C(O)=O"                                                             
DOH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@H]([C@@H](C(=O)O)O)(C(=O)O)N"                                                        
DOH SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)O)(C(=O)O)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 
DOH "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-hydroxy-L-aspartic acid"             
DOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-3-hydroxy-butanedioic acid" 
# 
