data_HAV
# 
_chem_comp.id                                    HAV 
_chem_comp.name                                  HYDROXYAMINOVALINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        132.161 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HAV 
_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        1BM6 
_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 
HAV NA   NA   N 0 1 N N N -1.631 0.751  0.853  -1.844 -0.357 1.117  NA   HAV 1  
HAV CA   CA   C 0 1 N N R -2.485 -0.380 0.425  -0.465 -0.468 0.625  CA   HAV 2  
HAV CB   CB   C 0 1 N N N -2.680 -1.262 1.639  0.456  0.390  1.492  CB   HAV 3  
HAV CG1  CG1  C 0 1 N N N -3.173 -2.644 1.210  0.391  -0.094 2.942  CG1  HAV 4  
HAV CG2  CG2  C 0 1 N N N -3.709 -0.614 2.565  1.893  0.275  0.980  CG2  HAV 5  
HAV C    C    C 0 1 N N N -1.796 -1.187 -0.689 -0.400 0.009  -0.802 C    HAV 6  
HAV O    O    O 0 1 N N N -0.621 -1.040 -0.957 -1.168 0.864  -1.190 O    HAV 7  
HAV O1   O1   O 0 1 N N N -1.981 -2.821 -2.356 0.569  -0.063 -2.989 O1   HAV 8  
HAV N    N    N 0 1 N N N -2.540 -2.035 -1.349 0.509  -0.513 -1.647 N    HAV 9  
HAV HNA1 1HNA H 0 0 N N N -1.499 1.345  0.034  -2.428 -0.852 0.459  HNA1 HAV 10 
HAV HNA2 2HNA H 0 0 N N N -0.753 0.453  1.279  -2.097 0.617  1.053  HNA2 HAV 11 
HAV HA   HA   H 0 1 N N N -3.440 -0.016 0.082  -0.144 -1.509 0.674  HA   HAV 12 
HAV HB   HB   H 0 1 N N N -1.729 -1.346 2.150  0.136  1.431  1.443  HB   HAV 13 
HAV HG11 1HG1 H 0 0 N N N -2.435 -3.106 0.571  1.048  0.517  3.560  HG11 HAV 14 
HAV HG12 2HG1 H 0 0 N N N -3.332 -3.258 2.082  -0.632 -0.011 3.307  HG12 HAV 15 
HAV HG13 3HG1 H 0 0 N N N -4.101 -2.539 0.669  0.712  -1.135 2.991  HG13 HAV 16 
HAV HG21 1HG2 H 0 0 N N N -4.230 0.168  2.031  2.214  -0.765 1.029  HG21 HAV 17 
HAV HG22 2HG2 H 0 0 N N N -4.417 -1.359 2.894  1.940  0.620  -0.052 HG22 HAV 18 
HAV HG23 3HG2 H 0 0 N N N -3.206 -0.191 3.423  2.550  0.887  1.598  HG23 HAV 19 
HAV HO1  HO1  H 0 1 N N N -2.641 -3.169 -2.960 1.280  -0.559 -3.418 HO1  HAV 20 
HAV HN   HN   H 0 1 N N N -3.493 -2.126 -1.128 1.123  -1.197 -1.337 HN   HAV 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 
HAV NA  CA   SING N N 1  
HAV NA  HNA1 SING N N 2  
HAV NA  HNA2 SING N N 3  
HAV CA  CB   SING N N 4  
HAV CA  C    SING N N 5  
HAV CA  HA   SING N N 6  
HAV CB  CG1  SING N N 7  
HAV CB  CG2  SING N N 8  
HAV CB  HB   SING N N 9  
HAV CG1 HG11 SING N N 10 
HAV CG1 HG12 SING N N 11 
HAV CG1 HG13 SING N N 12 
HAV CG2 HG21 SING N N 13 
HAV CG2 HG22 SING N N 14 
HAV CG2 HG23 SING N N 15 
HAV C   O    DOUB N N 16 
HAV C   N    SING N N 17 
HAV O1  N    SING N N 18 
HAV O1  HO1  SING N N 19 
HAV N   HN   SING N N 20 
# 
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 
HAV SMILES           ACDLabs              10.04 O=C(NO)C(N)C(C)C                                                               
HAV InChI            InChI                1.02b InChI=1/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1/f/h7H 
HAV InChIKey         InChI                1.02b USSBBYRBOWZYSB-HWFVJUDGDX                                                      
HAV SMILES_CANONICAL CACTVS               3.341 CC(C)[C@@H](N)C(=O)NO                                                          
HAV SMILES           CACTVS               3.341 CC(C)[CH](N)C(=O)NO                                                            
HAV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H](C(=O)NO)N                                                           
HAV SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NO)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 
HAV "SYSTEMATIC NAME" ACDLabs              10.04 N-hydroxy-D-valinamide                     
HAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-amino-N-hydroxy-3-methyl-butanamide 
# 
