data_SEC
# 
_chem_comp.id                                    SEC 
_chem_comp.name                                  "2-AMINO-3-SELENINO-PROPIONIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O4 Se" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        200.052 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     SEC 
_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        1SEL 
_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 
SEC N   N   N  0 1 N N N 36.615 14.762 20.641 1.653  0.565  1.288  N   SEC 1  
SEC CA  CA  C  0 1 N N R 37.691 14.867 19.682 0.191  0.436  1.362  CA  SEC 2  
SEC C   C   C  0 1 N N N 37.465 13.954 18.481 -0.199 -0.067 2.727  C   SEC 3  
SEC O   O   O  0 1 N N N 38.149 14.128 17.464 0.551  -0.785 3.344  O   SEC 4  
SEC CB  CB  C  0 1 N N N 39.048 14.470 20.318 -0.287 -0.552 0.297  CB  SEC 5  
SEC SEG SEG SE 0 0 N N N 39.496 15.034 22.066 0.221  0.103  -1.478 SEG SEC 6  
SEC OD1 OD1 O  0 1 N N N 41.012 14.416 22.494 -1.017 1.026  -1.642 OD1 SEC 7  
SEC OD2 OD2 O  0 1 N N N 38.318 14.272 23.020 -0.501 -1.292 -2.375 OD2 SEC 8  
SEC OXT OXT O  0 1 N Y N 36.602 12.934 18.626 -1.382 0.280  3.257  OXT SEC 9  
SEC H   1HN H  0 1 N N N 36.766 15.372 21.444 2.034  -0.354 1.454  H   SEC 10 
SEC H2  2HN H  0 1 N Y N 36.467 13.795 20.930 1.875  0.803  0.333  H2  SEC 11 
SEC HA  HA  H  0 1 N N N 37.711 15.932 19.352 -0.268 1.408  1.188  HA  SEC 12 
SEC HB2 1HB H  0 1 N N N 39.140 13.359 20.275 0.172  -1.525 0.471  HB2 SEC 13 
SEC HB3 2HB H  0 1 N N N 39.863 14.791 19.628 -1.371 -0.648 0.352  HB3 SEC 14 
SEC HD2 HD2 H  0 1 N N N 38.543 14.555 23.898 -0.339 -1.135 -3.315 HD2 SEC 15 
SEC HXT HXT H  0 1 N Y N 36.461 12.365 17.878 -1.633 -0.042 4.133  HXT SEC 16 
# 
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 
SEC N   CA  SING N N 1  
SEC N   H   SING N N 2  
SEC N   H2  SING N N 3  
SEC CA  C   SING N N 4  
SEC CA  CB  SING N N 5  
SEC CA  HA  SING N N 6  
SEC C   O   DOUB N N 7  
SEC C   OXT SING N N 8  
SEC CB  SEG SING N N 9  
SEC CB  HB2 SING N N 10 
SEC CB  HB3 SING N N 11 
SEC SEG OD1 DOUB N N 12 
SEC SEG OD2 SING N N 13 
SEC OD2 HD2 SING N N 14 
SEC OXT HXT SING N N 15 
# 
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 
SEC SMILES           ACDLabs              10.04 "O=C(O)C(N)C[Se](=O)O"                                                            
SEC InChI            InChI                1.02b "InChI=1/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1/f/h5,7H" 
SEC InChIKey         InChI                1.02b CNQFMZMZJWKKEH-UDYUCESTDQ                                                         
SEC SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C[Se](O)=O)C(O)=O"                                                       
SEC SMILES           CACTVS               3.341 "N[CH](C[Se](O)=O)C(O)=O"                                                         
SEC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)[Se@](=O)O"                                                    
SEC SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)[Se](=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 
SEC "SYSTEMATIC NAME" ACDLabs              10.04 3-selenino-L-alanine                     
SEC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-selenino-propanoic acid" 
# 
