data_LIS
# 
_chem_comp.id                                    LIS 
_chem_comp.name                                  "(2S,4S)-2-AMINO-4,5-EPOXIPENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-OXIRAN-2YLALANINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-10 
_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                        131.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LIS 
_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        1O90 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
LIS N    N    N 0 1 N N N 3.536  33.779 54.190 1.722  0.567  0.581  N    LIS 1  
LIS CA   CA   C 0 1 N N S 2.717  33.621 52.964 0.255  0.489  0.581  CA   LIS 2  
LIS CB   CB   C 0 1 N N N 1.180  33.972 53.254 -0.205 -0.455 -0.529 CB   LIS 3  
LIS CG   CG   C 0 1 N N S 0.767  33.650 54.674 0.277  0.073  -1.881 CG   LIS 4  
LIS C    C    C 0 1 N N N 3.146  34.635 51.954 -0.219 -0.031 1.913  C    LIS 5  
LIS CD   CD   C 0 1 N N N -0.629 33.889 55.178 -0.108 -0.715 -3.134 CD   LIS 6  
LIS O    O    O 0 1 N Y N 4.145  35.499 52.247 -1.414 0.346  2.394  O    LIS 7  
LIS OXT  OXT  O 0 1 N N N 2.590  34.637 50.722 0.474  -0.789 2.548  OXT  LIS 8  
LIS OD1  OD1  O 0 1 N N N -0.132 32.519 54.894 -0.709 0.540  -2.804 OD1  LIS 9  
LIS HN1  1HN  H 0 1 N N N 3.783  32.850 54.560 2.062  -0.368 0.742  HN1  LIS 10 
LIS HN2  2HN  H 0 1 N N N 4.396  34.298 53.964 1.999  0.819  -0.355 HN2  LIS 11 
LIS HA   HA   H 0 1 N N N 2.840  32.583 52.621 -0.161 1.482  0.410  HA   LIS 12 
LIS HBC1 1HBC H 0 0 N N N 1.025  35.047 53.077 0.211  -1.448 -0.358 HBC1 LIS 13 
LIS HBC2 2HBC H 0 0 N N N 0.565  33.357 52.581 -1.293 -0.513 -0.529 HBC2 LIS 14 
LIS HG   HG   H 0 1 N N N 1.760  33.964 55.028 1.244  0.575  -1.875 HG   LIS 15 
LIS HDC1 1HDC H 0 0 N N N -0.795 34.214 56.216 0.602  -0.736 -3.960 HDC1 LIS 16 
LIS HDC2 2HDC H 0 0 N N N -1.488 34.496 54.856 -0.708 -1.616 -3.003 HDC2 LIS 17 
LIS H    H    H 0 1 N N N 4.417  36.143 51.604 -1.719 0.012  3.249  H    LIS 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 
LIS N  CA   SING N N 1  
LIS N  HN1  SING N N 2  
LIS N  HN2  SING N N 3  
LIS CA CB   SING N N 4  
LIS CA C    SING N N 5  
LIS CA HA   SING N N 6  
LIS CB CG   SING N N 7  
LIS CB HBC1 SING N N 8  
LIS CB HBC2 SING N N 9  
LIS CG CD   SING N N 10 
LIS CG OD1  SING N N 11 
LIS CG HG   SING N N 12 
LIS C  O    SING N N 13 
LIS C  OXT  DOUB N N 14 
LIS CD OD1  SING N N 15 
LIS CD HDC1 SING N N 16 
LIS CD HDC2 SING N N 17 
LIS O  H    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 
LIS SMILES           ACDLabs              10.04 O=C(O)C(N)CC1OC1                                                              
LIS InChI            InChI                1.02b InChI=1/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1/f/h7H 
LIS InChIKey         InChI                1.02b HKPCHCJYQVJLIZ-VEIKDWDODH                                                     
LIS SMILES_CANONICAL CACTVS               3.341 N[C@@H](C[C@H]1CO1)C(O)=O                                                     
LIS SMILES           CACTVS               3.341 N[CH](C[CH]1CO1)C(O)=O                                                        
LIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H](O1)C[C@@H](C(=O)O)N                                                  
LIS SMILES           "OpenEye OEToolkits" 1.5.0 C1C(O1)CC(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 
LIS "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-3-[(2S)-oxiran-2-yl]propanoic acid (non-preferred name)" 
LIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[(2S)-oxiran-2-yl]propanoic acid"                      
# 
