data_VDL
# 
_chem_comp.id                                    VDL 
_chem_comp.name                                  "(2R,3R)-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                         "D-ERITHRO-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                     VDL 
_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        1W3M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
VDL N    N    N 0 1 N N N 35.590 31.145 34.372 -2.556 2.254  -3.180 N    VDL 1  
VDL CA   CA   C 0 1 N N R 35.975 30.087 35.331 -2.300 1.959  -1.767 CA   VDL 2  
VDL CB   CB   C 0 1 N N R 34.820 29.787 36.266 -1.188 0.905  -1.582 CB   VDL 3  
VDL CG1  CG1  C 0 1 N N N 35.119 28.597 37.147 0.105  1.302  -2.298 CG1  VDL 4  
VDL CH2  CH2  C 0 1 N N N 37.207 30.529 36.070 -3.615 1.581  -1.112 CH2  VDL 5  
VDL OXT  OXT  O 0 1 N Y N 37.203 31.591 36.709 -3.736 2.059  0.151  OXT  VDL 6  
VDL O    O    O 0 1 N N N ?      ?      ?      -4.499 0.948  -1.676 O    VDL 7  
VDL NG2  NG2  N 0 1 N N N 34.454 30.986 37.120 -0.906 0.631  -0.170 NG2  VDL 8  
VDL HN1  1HN  H 0 1 N N N 36.356 31.630 33.905 -2.428 3.190  -3.489 HN1  VDL 9  
VDL HN2  2HN  H 0 1 N Y N 35.197 31.996 34.774 -3.036 1.568  -3.717 HN2  VDL 10 
VDL HA   HA   H 0 1 N N N 36.218 29.161 34.759 -1.982 2.901  -1.304 HA   VDL 11 
VDL HB   HB   H 0 1 N N N 33.933 29.532 35.640 -1.537 -0.034 -2.030 HB   VDL 12 
VDL HG11 1HG1 H 0 0 N N N 34.270 28.376 37.835 -0.088 1.509  -3.356 HG11 VDL 13 
VDL HG12 2HG1 H 0 0 N N N 36.074 28.733 37.707 0.841  0.491  -2.249 HG12 VDL 14 
VDL HG13 3HG1 H 0 0 N N N 35.399 27.702 36.544 0.563  2.193  -1.855 HG13 VDL 15 
VDL HXT  HXT  H 0 1 N Y N 37.981 31.870 37.176 -4.606 1.836  0.545  HXT  VDL 16 
VDL HG21 1HG2 H 0 0 N N N 34.754 31.945 37.294 -1.648 0.749  0.483  HG21 VDL 17 
VDL HG22 2HG2 H 0 0 N N N 34.481 31.293 38.092 0.045  0.540  0.104  HG22 VDL 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 
VDL N   CA   SING N N 1  
VDL N   HN1  SING N N 2  
VDL N   HN2  SING N N 3  
VDL CA  CB   SING N N 4  
VDL CA  CH2  SING N N 5  
VDL CA  HA   SING N N 6  
VDL CB  CG1  SING N N 7  
VDL CB  NG2  SING N N 8  
VDL CB  HB   SING N N 9  
VDL CG1 HG11 SING N N 10 
VDL CG1 HG12 SING N N 11 
VDL CG1 HG13 SING N N 12 
VDL CH2 OXT  SING N N 13 
VDL CH2 O    DOUB N N 14 
VDL OXT HXT  SING N N 15 
VDL NG2 HG21 SING N N 16 
VDL 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 
VDL SMILES           ACDLabs              10.04 "O=C(O)C(N)C(N)C"                                                               
VDL 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" 
VDL InChIKey         InChI                1.02b SXGMVGOVILIERA-QFAFBEHJDY                                                       
VDL SMILES_CANONICAL CACTVS               3.341 "C[C@@H](N)[C@@H](N)C(O)=O"                                                     
VDL SMILES           CACTVS               3.341 "C[CH](N)[CH](N)C(O)=O"                                                         
VDL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@H](C(=O)O)N)N"                                                       
VDL 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 
VDL "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R)-2,3-diaminobutanoic acid" 
VDL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-2,3-diaminobutanoic acid" 
# 
