data_VLL
# 
_chem_comp.id                                    VLL 
_chem_comp.name                                  "(2S)-2,3-DIAMINOBUTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "L-THREO-2,3-DIAMINO-BUTYRIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-16 
_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                        118.134 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     VLL 
_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        ? 
_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 
VLL N    N    N 0 1 N N N 42.753 32.817 31.011 -1.297 0.954 -1.404 N    VLL 1  
VLL CA   CA   C 0 1 N N S 43.712 32.277 31.976 -2.300 1.959 -1.767 CA   VLL 2  
VLL CB   CB   C 0 1 N N R 43.958 33.279 33.106 -2.398 2.155 -3.295 CB   VLL 3  
VLL CG1  CG1  C 0 1 N N N 44.454 34.608 32.498 -2.822 0.872 -4.013 CG1  VLL 4  
VLL CH2  CH2  C 0 1 N N N 43.197 30.931 32.492 -3.615 1.581 -1.112 CH2  VLL 5  
VLL OH   OH   O 0 1 N Y N 42.015 30.644 32.365 -4.357 2.656 -0.751 OH   VLL 6  
VLL O    O    O 0 1 N N N ?      ?      ?      -3.994 0.426 -0.962 O    VLL 7  
VLL NG2  NG2  N 0 1 N N N 42.728 33.505 33.922 -3.303 3.248 -3.662 NG2  VLL 8  
VLL HN1  1HN  H 0 1 N N N 43.299 33.317 30.309 -0.378 1.064 -1.767 HN1  VLL 9  
VLL HN2  2HN  H 0 1 N N N 42.252 33.566 31.489 -1.617 0.109 -0.988 HN2  VLL 10 
VLL HA   HA   H 0 1 N N N 44.678 32.102 31.448 -1.982 2.901 -1.304 HA   VLL 11 
VLL HB   HB   H 0 1 N N N 44.756 32.874 33.772 -1.400 2.424 -3.664 HB   VLL 12 
VLL HG11 1HG1 H 0 0 N N N 44.633 35.338 33.321 -2.154 0.044 -3.751 HG11 VLL 13 
VLL HG12 2HG1 H 0 0 N N N 43.760 35.005 31.721 -2.776 1.001 -5.100 HG12 VLL 14 
VLL HG13 3HG1 H 0 0 N N N 45.350 34.470 31.850 -3.845 0.576 -3.757 HG13 VLL 15 
VLL HO   HO   H 0 1 N N N 41.695 29.808 32.685 -5.219 2.394 -0.362 HO   VLL 16 
VLL HG21 1HG2 H 0 0 N N N 42.487 34.480 34.097 -3.411 3.997 -3.017 HG21 VLL 17 
VLL HG22 2HG2 H 0 0 N N N 42.801 33.258 34.909 -3.918 3.102 -4.430 HG22 VLL 18 
# 
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 
VLL N   CA   SING N N 1  
VLL N   HN1  SING N N 2  
VLL N   HN2  SING N N 3  
VLL CA  CB   SING N N 4  
VLL CA  CH2  SING N N 5  
VLL CA  HA   SING N N 6  
VLL CB  CG1  SING N N 7  
VLL CB  NG2  SING N N 8  
VLL CB  HB   SING N N 9  
VLL CG1 HG11 SING N N 10 
VLL CG1 HG12 SING N N 11 
VLL CG1 HG13 SING N N 12 
VLL CH2 OH   SING N N 13 
VLL CH2 O    DOUB N N 14 
VLL OH  HO   SING N N 15 
VLL NG2 HG21 SING N N 16 
VLL NG2 HG22 SING N N 17 
# 
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 
VLL SMILES           ACDLabs              10.04 "O=C(O)C(N)C(N)C"                                                               
VLL InChI            InChI                1.02b "InChI=1/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3+/m1/s1/f/h7H" 
VLL InChIKey         InChI                1.02b SXGMVGOVILIERA-QYISKGLTDV                                                       
VLL SMILES_CANONICAL CACTVS               3.341 "C[C@@H](N)[C@H](N)C(O)=O"                                                      
VLL SMILES           CACTVS               3.341 "C[CH](N)[CH](N)C(O)=O"                                                         
VLL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)O)N)N"                                                      
VLL SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N)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 
VLL "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3R)-2,3-diaminobutanoic acid" 
VLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2,3-diaminobutanoic acid" 
# 
