data_HLU
# 
_chem_comp.id                                    HLU 
_chem_comp.name                                  BETA-HYDROXYLEUCINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-02-02 
_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                        147.172 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     HLU 
_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        1ROV 
_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 
HLU N    N    N 0 1 N N N 15.295 9.866  20.545 4.253  -1.802 -3.144 N    HLU 1  
HLU CA   CA   C 0 1 N N S 15.758 8.599  21.116 3.436  -1.025 -2.212 CA   HLU 2  
HLU CB   CB   C 0 1 N N S 16.925 7.983  20.252 2.709  -1.911 -1.177 CB   HLU 3  
HLU CG   CG   C 0 1 N N N 16.511 7.096  19.075 1.802  -1.210 -0.133 CG   HLU 4  
HLU CD1  CD1  C 0 1 N N N 15.326 7.549  18.239 0.606  -0.493 -0.758 CD1  HLU 5  
HLU CD2  CD2  C 0 1 N N N 17.742 6.802  18.152 1.292  -2.226 0.902  CD2  HLU 6  
HLU C    C    C 0 1 N N N 16.205 8.573  22.559 4.314  0.039  -1.575 C    HLU 7  
HLU O    O    O 0 1 N N N 15.796 7.716  23.287 5.493  -0.096 -1.276 O    HLU 8  
HLU OH   OH   O 0 1 N N N 17.833 7.210  21.043 3.713  -2.669 -0.487 OH   HLU 9  
HLU OXT  OXT  O 0 1 N Y N ?      ?      ?      3.644  1.208  -1.389 OXT  HLU 10 
HLU H    1HN  H 0 1 N N N 14.540 10.264 21.103 3.915  -1.922 -4.073 H    HLU 11 
HLU H2   2HN  H 0 1 N Y N 15.024 9.761  19.567 5.000  -2.343 -2.769 H2   HLU 12 
HLU HA   HA   H 0 1 N N N 14.817 8.001  21.093 2.693  -0.493 -2.822 HA   HLU 13 
HLU HB   HB   H 0 1 N N N 17.398 8.901  19.834 2.098  -2.651 -1.708 HB   HLU 14 
HLU HG   HG   H 0 1 N N N 16.140 6.169  19.572 2.396  -0.476 0.426  HG   HLU 15 
HLU HD11 1HD1 H 0 0 N N N 15.024 6.902  17.381 0.921  0.372  -1.346 HD11 HLU 16 
HLU HD12 2HD1 H 0 0 N N N 14.446 7.713  18.904 -0.072 -0.118 0.016  HD12 HLU 17 
HLU HD13 3HD1 H 0 0 N N N 15.507 8.586  17.873 0.034  -1.165 -1.407 HD13 HLU 18 
HLU HD21 1HD2 H 0 0 N N N 17.440 6.155  17.294 2.121  -2.701 1.436  HD21 HLU 19 
HLU HD22 2HD2 H 0 0 N N N 18.237 7.740  17.810 0.699  -3.013 0.424  HD22 HLU 20 
HLU HD23 3HD2 H 0 0 N N N 18.593 6.363  18.722 0.661  -1.734 1.651  HD23 HLU 21 
HLU HH   HO   H 0 1 N N N 18.535 6.839  20.522 4.495  -2.655 -1.055 HH   HLU 22 
HLU HXT  HXT  H 0 1 N Y N 0.281  -0.016 0.907  4.172  1.936  -0.998 HXT  HLU 23 
# 
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 
HLU N   CA   SING N N 1  
HLU N   H    SING N N 2  
HLU N   H2   SING N N 3  
HLU CA  CB   SING N N 4  
HLU CA  C    SING N N 5  
HLU CA  HA   SING N N 6  
HLU CB  CG   SING N N 7  
HLU CB  OH   SING N N 8  
HLU CB  HB   SING N N 9  
HLU CG  CD1  SING N N 10 
HLU CG  CD2  SING N N 11 
HLU CG  HG   SING N N 12 
HLU CD1 HD11 SING N N 13 
HLU CD1 HD12 SING N N 14 
HLU CD1 HD13 SING N N 15 
HLU CD2 HD21 SING N N 16 
HLU CD2 HD22 SING N N 17 
HLU CD2 HD23 SING N N 18 
HLU C   O    DOUB N N 19 
HLU C   OXT  SING N N 20 
HLU OH  HH   SING N N 21 
HLU OXT HXT  SING N N 22 
# 
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 
HLU SMILES           ACDLabs              10.04 "O=C(O)C(N)C(O)C(C)C"                                                                  
HLU InChI            InChI                1.02b "InChI=1/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m0/s1/f/h9H" 
HLU InChIKey         InChI                1.02b ZAYJDMWJYCTABM-KSXMYQCIDH                                                              
HLU SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@H](O)[C@H](N)C(O)=O"                                                          
HLU SMILES           CACTVS               3.341 "CC(C)[CH](O)[CH](N)C(O)=O"                                                            
HLU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H]([C@@H](C(=O)O)N)O"                                                        
HLU SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(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 
HLU "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3S)-2-amino-3-hydroxy-4-methylpentanoic acid (non-preferred name)" 
HLU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-3-hydroxy-4-methyl-pentanoic acid"                     
# 
