data_AVG
# 
_chem_comp.id                                    AVG 
_chem_comp.name                                  "2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-26 
_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                        162.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AVG 
_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        1IAY 
_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 
AVG O1   O1   O 0 1 N N N 0.977  44.986 19.086 1.483  0.564  -3.457 O1   AVG 1  
AVG O2   O2   O 0 1 N N N -1.065 44.179 19.043 -0.042 -1.030 -3.573 O2   AVG 2  
AVG C1   C1   C 0 1 N N N -0.056 44.762 18.449 0.377  -0.048 -3.007 C1   AVG 3  
AVG C2   C2   C 0 1 N N S -0.120 45.043 16.939 -0.341 0.486  -1.795 C2   AVG 4  
AVG N1   N1   N 0 1 N N N 0.876  46.053 16.580 -1.774 0.183  -1.902 N1   AVG 5  
AVG C3   C3   C 0 1 N N N 0.161  43.759 16.167 0.225  -0.169 -0.535 C3   AVG 6  
AVG C4   C4   C 0 1 N N N -0.502 43.496 14.919 -0.504 0.374  0.695  C4   AVG 7  
AVG O3   O3   O 0 1 N N N -1.738 42.804 14.902 0.025  -0.238 1.872  O3   AVG 8  
AVG C5   C5   C 0 1 N N N -1.539 41.463 14.470 -0.692 0.307  2.980  C5   AVG 9  
AVG C6   C6   C 0 1 N N N -2.262 40.500 15.438 -0.171 -0.309 4.280  C6   AVG 10 
AVG N2   N2   N 0 1 N N N -1.437 40.297 16.631 1.258  -0.008 4.426  N2   AVG 11 
AVG HO1  HO1  H 0 1 N N N 1.709  45.409 18.654 1.944  0.220  -4.234 HO1  AVG 12 
AVG HC2  HC2  H 0 1 N N N -1.137 45.418 16.680 -0.201 1.566  -1.737 HC2  AVG 13 
AVG HN11 1HN1 H 0 0 N N N 0.833  46.239 15.578 -1.856 -0.820 -1.953 HN11 AVG 14 
AVG HN12 2HN1 H 0 0 N N N 1.814  45.790 16.881 -2.196 0.465  -1.030 HN12 AVG 15 
AVG HC31 1HC3 H 0 0 N N N 1.261  43.686 15.999 1.289  0.055  -0.455 HC31 AVG 16 
AVG HC32 2HC3 H 0 0 N N N -0.022 42.895 16.848 0.085  -1.248 -0.592 HC32 AVG 17 
AVG HC41 1HC4 H 0 0 N N N -0.633 44.463 14.379 -1.567 0.149  0.615  HC41 AVG 18 
AVG HC42 2HC4 H 0 0 N N N 0.210  42.960 14.248 -0.364 1.453  0.752  HC42 AVG 19 
AVG HC51 1HC5 H 0 0 N N N -1.851 41.310 13.410 -1.753 0.084  2.872  HC51 AVG 20 
AVG HC52 2HC5 H 0 0 N N N -0.458 41.212 14.354 -0.550 1.388  3.009  HC52 AVG 21 
AVG HC61 1HC6 H 0 0 N N N -3.290 40.849 15.691 -0.314 -1.390 4.251  HC61 AVG 22 
AVG HC62 2HC6 H 0 0 N N N -2.537 39.537 14.947 -0.719 0.106  5.125  HC62 AVG 23 
AVG HN21 1HN2 H 0 0 N N N -1.914 39.661 17.270 1.557  -0.432 5.292  HN21 AVG 24 
AVG HN22 2HN2 H 0 0 N N N -1.184 41.177 17.079 1.735  -0.497 3.684  HN22 AVG 25 
# 
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 
AVG O1 C1   SING N N 1  
AVG O1 HO1  SING N N 2  
AVG O2 C1   DOUB N N 3  
AVG C1 C2   SING N N 4  
AVG C2 N1   SING N N 5  
AVG C2 C3   SING N N 6  
AVG C2 HC2  SING N N 7  
AVG N1 HN11 SING N N 8  
AVG N1 HN12 SING N N 9  
AVG C3 C4   SING N N 10 
AVG C3 HC31 SING N N 11 
AVG C3 HC32 SING N N 12 
AVG C4 O3   SING N N 13 
AVG C4 HC41 SING N N 14 
AVG C4 HC42 SING N N 15 
AVG O3 C5   SING N N 16 
AVG C5 C6   SING N N 17 
AVG C5 HC51 SING N N 18 
AVG C5 HC52 SING N N 19 
AVG C6 N2   SING N N 20 
AVG C6 HC61 SING N N 21 
AVG C6 HC62 SING N N 22 
AVG N2 HN21 SING N N 23 
AVG N2 HN22 SING N N 24 
# 
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 
AVG SMILES           ACDLabs              10.04 O=C(O)C(N)CCOCCN                                                                  
AVG InChI            InChI                1.02b InChI=1/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H 
AVG InChIKey         InChI                1.02b FDDYPVBIHWFLOI-RJFJIGAVDS                                                         
AVG SMILES_CANONICAL CACTVS               3.341 NCCOCC[C@H](N)C(O)=O                                                              
AVG SMILES           CACTVS               3.341 NCCOCC[CH](N)C(O)=O                                                               
AVG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCN)[C@@H](C(=O)O)N                                                           
AVG SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCN)C(C(=O)O)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 
AVG "SYSTEMATIC NAME" ACDLabs              10.04 O-(2-aminoethyl)-L-homoserine                 
AVG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(2-aminoethoxy)butanoic acid" 
# 
