data_CSE
# 
_chem_comp.id                                    CSE 
_chem_comp.name                                  SELENOCYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O2 Se" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_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                        168.053 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CSE 
_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        ? 
_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 
CSE N   N   N  0 1 N N N 38.770 10.663 52.598 1.619  0.473  0.727  N   CSE 1  
CSE CA  CA  C  0 1 N N R 38.352 11.626 51.586 0.167  0.439  0.946  CA  CSE 2  
CSE CB  CB  C  0 1 N N N 38.574 11.050 50.186 -0.472 -0.552 -0.026 CB  CSE 3  
CSE SE  SE  SE 0 0 N N N 38.291 12.371 48.883 -0.102 0.008  -1.867 SE  CSE 4  
CSE C   C   C  0 1 N N N 36.864 11.874 51.824 -0.116 0.008  2.362  C   CSE 5  
CSE O   O   O  0 1 N N N 36.018 11.106 51.371 0.646  -0.733 2.933  O   CSE 6  
CSE OXT OXT O  0 1 N Y N 36.557 12.878 52.638 -1.218 0.449  2.989  OXT CSE 7  
CSE H   1HN H  0 1 N N N 38.622 11.047 53.531 1.959  -0.462 0.893  H   CSE 8  
CSE H2  2HN H  0 1 N Y N 39.733 10.358 52.459 1.760  0.663  -0.253 H2  CSE 9  
CSE HA  HA  H  0 1 N N N 38.938 12.571 51.656 -0.248 1.433  0.779  HA  CSE 10 
CSE HB2 1HB H  0 1 N N N 39.578 10.576 50.086 -0.056 -1.545 0.141  HB2 CSE 11 
CSE HB3 2HB H  0 1 N N N 37.946 10.146 50.004 -1.549 -0.576 0.136  HB3 CSE 12 
CSE HE  HE  H  0 1 N N N 38.216 13.716 49.542 -0.869 -1.178 -2.528 HE  CSE 13 
CSE HXT HXT H  0 1 N Y N 35.631 13.032 52.786 -1.401 0.172  3.898  HXT CSE 14 
# 
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 
CSE N   CA  SING N N 1  
CSE N   H   SING N N 2  
CSE N   H2  SING N N 3  
CSE CA  CB  SING N N 4  
CSE CA  C   SING N N 5  
CSE CA  HA  SING N N 6  
CSE CB  SE  SING N N 7  
CSE CB  HB2 SING N N 8  
CSE CB  HB3 SING N N 9  
CSE SE  HE  SING N N 10 
CSE C   O   DOUB N N 11 
CSE C   OXT SING N N 12 
CSE OXT HXT SING N N 13 
# 
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 
CSE SMILES           ACDLabs              10.04 "O=C(O)C(N)C[SeH]"                                                     
CSE InChI            InChI                1.02b "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" 
CSE InChIKey         InChI                1.02b ZKZBPNGNEQAJSX-SNQCPAJUDP                                              
CSE SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C[SeH])C(O)=O"                                                
CSE SMILES           CACTVS               3.341 "N[CH](C[SeH])C(O)=O"                                                  
CSE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)[SeH]"                                              
CSE SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)[SeH]"                                                   
# 
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 
CSE "SYSTEMATIC NAME" ACDLabs              10.04 3-selanyl-L-alanine                     
CSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-selanyl-propanoic acid" 
# 
