data_2AS
# 
_chem_comp.id                                    2AS 
_chem_comp.name                                  "(2S,3S)-3-amino-2-methyl-4-oxobutanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-05 
_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                        147.129 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     2AS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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                  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 
2AS C1   C1   C 0 1 N N N 36.650 12.338 31.304 -1.907 -0.041 -0.212 C1   2AS 1  
2AS O1   O1   O 0 1 N N N 37.722 12.306 30.708 -2.522 0.151  0.810  O1   2AS 2  
2AS C2   C2   C 0 1 N N S 35.675 11.207 31.114 -0.515 0.514  -0.368 C2   2AS 3  
2AS N2   N2   N 0 1 N N N 34.297 11.629 31.252 -0.312 1.608  0.591  N2   2AS 4  
2AS C3   C3   C 0 1 N N S 35.944 10.485 29.757 0.508  -0.593 -0.103 C3   2AS 5  
2AS C    C    C 0 1 N N N 37.329 9.792  29.783 1.901  -0.038 -0.259 C    2AS 6  
2AS O    O    O 0 1 N N N 37.633 9.208  30.866 2.965  -0.834 -0.072 O    2AS 7  
2AS C4   C4   C 0 1 N N N 34.845 9.505  29.406 0.328  -1.123 1.321  C4   2AS 8  
2AS OXT  OXT  O 0 1 N N N 38.066 9.799  28.788 2.059  1.123  -0.553 OXT  2AS 9  
2AS O2   O2   O 0 1 N N N 36.345 13.303 32.163 -2.461 -0.753 -1.205 O2   2AS 10 
2AS H2   H2   H 0 1 N N N 35.840 10.482 31.924 -0.386 0.891  -1.383 H2   2AS 11 
2AS HN2  HN2  H 0 1 N N N 34.073 11.726 32.222 -0.933 2.379  0.395  HN2  2AS 12 
2AS HN2A HN2A H 0 0 N N N 34.170 12.507 30.791 -0.426 1.283  1.539  HN2A 2AS 13 
2AS H3   H3   H 0 1 N N N 35.949 11.249 28.966 0.358  -1.405 -0.814 H3   2AS 14 
2AS H4   H4   H 0 1 N N N 34.263 9.267  30.309 -0.679 -1.524 1.435  H4   2AS 15 
2AS H4A  H4A  H 0 1 N N N 34.183 9.952  28.650 1.056  -1.911 1.511  H4A  2AS 16 
2AS H4B  H4B  H 0 1 N N N 35.291 8.583  29.004 0.477  -0.311 2.033  H4B  2AS 17 
2AS H9   H9   H 0 1 N N N 38.486 8.799  30.777 3.838  -0.433 -0.184 H9   2AS 18 
2AS H1   H1   H 0 1 N N N 37.068 13.917 32.220 -3.355 -1.092 -1.057 H1   2AS 19 
# 
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 
2AS C1 O1   DOUB N N 1  
2AS C1 C2   SING N N 2  
2AS C1 O2   SING N N 3  
2AS C2 N2   SING N N 4  
2AS C2 C3   SING N N 5  
2AS C2 H2   SING N N 6  
2AS N2 HN2  SING N N 7  
2AS N2 HN2A SING N N 8  
2AS C3 C    SING N N 9  
2AS C3 C4   SING N N 10 
2AS C3 H3   SING N N 11 
2AS C  O    SING N N 12 
2AS C  OXT  DOUB N N 13 
2AS C4 H4   SING N N 14 
2AS C4 H4A  SING N N 15 
2AS C4 H4B  SING N N 16 
2AS O  H9   SING N N 17 
2AS O2 H1   SING N N 18 
# 
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 
2AS SMILES           ACDLabs              10.04 "O=C(O)C(C)C(N)C(=O)O"                                                                     
2AS InChI            InChI                1.02b "InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1/f/h7,9H" 
2AS InChIKey         InChI                1.02b LXRUAYBIUSUULX-VWLPWOFADQ                                                                  
2AS SMILES_CANONICAL CACTVS               3.341 "C[C@@H]([C@H](N)C(O)=O)C(O)=O"                                                            
2AS SMILES           CACTVS               3.341 "C[CH]([CH](N)C(O)=O)C(O)=O"                                                               
2AS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@@H](C(=O)O)N)C(=O)O"                                                           
2AS SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N)C(=O)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 
2AS "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-methyl-L-aspartic acid"             
2AS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-3-methyl-butanedioic acid" 
# 
