data_BHD
# 
_chem_comp.id                                    BHD 
_chem_comp.name                                  "BETA-HYDROXYASPARTIC 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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         DOH 
_chem_comp.formula_weight                        149.102 
_chem_comp.one_letter_code                       D 
_chem_comp.three_letter_code                     BHD 
_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        1ERM 
_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 
BHD N   N   N 0 1 N N N 42.035 33.571 18.071 0.326  1.685  0.231  N   BHD 1  
BHD CA  CA  C 0 1 N N S 42.411 33.644 19.468 -0.434 0.455  0.489  CA  BHD 2  
BHD CB  CB  C 0 1 N N S 41.386 32.650 20.140 0.031  -0.643 -0.468 CB  BHD 3  
BHD OB  OB  O 0 1 N N N 40.268 32.992 20.028 1.423  -0.893 -0.266 OB  BHD 4  
BHD CG  CG  C 0 1 N N N 41.605 32.563 21.613 -0.197 -0.200 -1.890 CG  BHD 5  
BHD OD1 OD1 O 0 1 N N N 41.166 31.573 22.101 0.735  -0.107 -2.652 OD1 BHD 6  
BHD OD2 OD2 O 0 1 N N N 42.484 33.376 22.186 -1.438 0.092  -2.311 OD2 BHD 7  
BHD C   C   C 0 1 N N N 43.945 33.495 19.701 -0.205 0.011  1.911  C   BHD 8  
BHD O   O   O 0 1 N N N 44.560 32.581 19.181 0.842  0.258  2.459  O   BHD 9  
BHD OXT OXT O 0 1 N Y N 44.558 34.395 20.484 -1.165 -0.657 2.568  OXT BHD 10 
BHD H   1HN H 0 1 N N N 42.697 34.213 17.636 0.227  1.885  -0.752 H   BHD 11 
BHD H2  2HN H 0 1 N Y N 41.053 33.768 17.877 1.298  1.462  0.385  H2  BHD 12 
BHD HA  HA  H 0 1 N N N 42.315 34.637 19.966 -1.496 0.645  0.334  HA  BHD 13 
BHD HB  HB  H 0 1 N N N 41.560 31.681 19.616 -0.533 -1.555 -0.277 HB  BHD 14 
BHD HOB HOB H 0 1 N N N 39.650 32.393 20.432 1.885  -0.062 -0.445 HOB BHD 15 
BHD HD2 HOD H 0 1 N N N 42.623 33.320 23.124 -1.585 0.376  -3.223 HD2 BHD 16 
BHD HXT HXT H 0 1 N Y N 45.492 34.304 20.626 -1.018 -0.941 3.481  HXT BHD 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 
BHD N   CA  SING N N 1  
BHD N   H   SING N N 2  
BHD N   H2  SING N N 3  
BHD CA  CB  SING N N 4  
BHD CA  C   SING N N 5  
BHD CA  HA  SING N N 6  
BHD CB  OB  SING N N 7  
BHD CB  CG  SING N N 8  
BHD CB  HB  SING N N 9  
BHD OB  HOB SING N N 10 
BHD CG  OD1 DOUB N N 11 
BHD CG  OD2 SING N N 12 
BHD OD2 HD2 SING N N 13 
BHD C   O   DOUB N N 14 
BHD C   OXT SING N N 15 
BHD OXT HXT 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 
BHD SMILES           ACDLabs              10.04 "O=C(O)C(N)C(O)C(=O)O"                                                                   
BHD 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" 
BHD InChIKey         InChI                1.02b YYLQUHNPNCGKJQ-DIZWFQAUDX                                                                
BHD SMILES_CANONICAL CACTVS               3.341 "N[C@@H]([C@H](O)C(O)=O)C(O)=O"                                                          
BHD SMILES           CACTVS               3.341 "N[CH]([CH](O)C(O)=O)C(O)=O"                                                             
BHD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@H]([C@@H](C(=O)O)O)(C(=O)O)N"                                                        
BHD 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 
BHD "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-hydroxy-L-aspartic acid"             
BHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-3-hydroxy-butanedioic acid" 
# 
