data_DHN
# 
_chem_comp.id                                    DHN 
_chem_comp.name                                  "5-HYDROXY NORVALINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               VAL 
_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                      AA4 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        133.146 
_chem_comp.one_letter_code                       V 
_chem_comp.three_letter_code                     DHN 
_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        1MIK 
_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 
DHN N   N   N 0 1 N N N 8.819  35.284 18.696 1.751  0.344  0.737  N   DHN 1  
DHN CA  CA  C 0 1 N N S 10.077 35.929 19.092 0.294  0.516  0.821  CA  DHN 2  
DHN CB  CB  C 0 1 N N N 11.167 34.875 19.331 -0.374 -0.239 -0.328 CB  DHN 3  
DHN CG  CG  C 0 1 N N N 10.779 33.718 20.232 0.127  0.313  -1.663 CG  DHN 4  
DHN CD  CD  C 0 1 N N N 11.835 32.622 20.205 -0.542 -0.441 -2.812 CD  DHN 5  
DHN OG  OG  O 0 1 N N N 13.101 33.049 20.674 -0.073 0.074  -4.059 OG  DHN 6  
DHN C   C   C 0 1 N N N 10.561 36.843 17.967 -0.200 -0.029 2.136  C   DHN 7  
DHN O   O   O 0 1 N N N 11.370 36.403 17.152 0.381  -0.945 2.668  O   DHN 8  
DHN OXT OXT O 0 1 N Y N 10.230 38.128 17.998 -1.286 0.503  2.717  OXT DHN 9  
DHN HN1 1HN H 0 1 N N N 8.094  35.984 18.537 2.023  0.625  -0.193 HN1 DHN 10 
DHN HN2 2HN H 0 1 N N N 8.524  34.579 19.372 1.931  -0.645 0.805  HN2 DHN 11 
DHN HA  HA  H 0 1 N N N 9.890  36.508 20.025 0.049  1.575  0.751  HA  DHN 12 
DHN HB1 1HB H 0 1 N N N 11.541 34.487 18.354 -0.129 -1.299 -0.258 HB1 DHN 13 
DHN HB2 2HB H 0 1 N N N 12.090 35.364 19.718 -1.455 -0.112 -0.265 HB2 DHN 14 
DHN HG1 1HG H 0 1 N N N 10.570 34.060 21.272 -0.118 1.373  -1.732 HG1 DHN 15 
DHN HG2 2HG H 0 1 N N N 9.768  33.320 19.977 1.208  0.186  -1.725 HG2 DHN 16 
DHN HD1 1HD H 0 1 N N N 11.487 31.724 20.767 -0.296 -1.501 -2.742 HD1 DHN 17 
DHN HD2 2HD H 0 1 N N N 11.919 32.179 19.185 -1.623 -0.314 -2.750 HD2 DHN 18 
DHN HOG HOG H 0 1 N N N 13.760 32.365 20.657 -0.518 -0.427 -4.755 HOG DHN 19 
DHN HXT HXT H 0 1 N Y N 10.530 38.696 17.298 -1.604 0.153  3.561  HXT DHN 20 
# 
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 
DHN N   CA  SING N N 1  
DHN N   HN1 SING N N 2  
DHN N   HN2 SING N N 3  
DHN CA  CB  SING N N 4  
DHN CA  C   SING N N 5  
DHN CA  HA  SING N N 6  
DHN CB  CG  SING N N 7  
DHN CB  HB1 SING N N 8  
DHN CB  HB2 SING N N 9  
DHN CG  CD  SING N N 10 
DHN CG  HG1 SING N N 11 
DHN CG  HG2 SING N N 12 
DHN CD  OG  SING N N 13 
DHN CD  HD1 SING N N 14 
DHN CD  HD2 SING N N 15 
DHN OG  HOG SING N N 16 
DHN C   O   DOUB N N 17 
DHN C   OXT SING N N 18 
DHN OXT HXT SING N N 19 
# 
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 
DHN SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCO"                                                            
DHN InChI            InChI                1.02b "InChI=1/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1/f/h8H" 
DHN InChIKey         InChI                1.02b CZWARROQQFCFJB-PLBDYLFSDL                                                   
DHN SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCCO)C(O)=O"                                                       
DHN SMILES           CACTVS               3.341 "N[CH](CCCO)C(O)=O"                                                         
DHN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)N)CO"                                                     
DHN SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)N)CO"                                                          
# 
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 
DHN "SYSTEMATIC NAME" ACDLabs              10.04 5-hydroxy-L-norvaline                   
DHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-hydroxy-pentanoic acid" 
# 
