data_SEK
# 
_chem_comp.id                                    SEK 
_chem_comp.name                                  "SELENOCYANATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C N Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2006-05-24 
_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                        104.977 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SEK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2H2S 
_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 
SEK SE SE SE -1 0 N N N -41.197 -13.651 -10.959 -0.637 -0.000 -0.000 SE SEK 1 
SEK C  C  C  0  1 N N N ?       ?       ?       1.323  0.000  0.000  C  SEK 2 
SEK N  N  N  0  1 N N N ?       ?       ?       2.459  -0.000 -0.000 N  SEK 3 
# 
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 
SEK SE C SING N N 1 
SEK C  N TRIP N N 2 
# 
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 
SEK SMILES           ACDLabs              10.04 [Se-]C#N                                   
SEK InChI            InChI                1.02b InChI=1/CHNSe/c2-1-3/h3H/p-1/fCNSe/h3h/q-1 
SEK InChIKey         InChI                1.02b CRDYSYOERSZTHZ-QSUZJBAYCP                  
SEK SMILES_CANONICAL CACTVS               3.341 [Se-]C#N                                   
SEK SMILES           CACTVS               3.341 [Se-]C#N                                   
SEK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(#N)[Se-]                                 
SEK SMILES           "OpenEye OEToolkits" 1.5.0 C(#N)[Se-]                                 
# 
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 
SEK "SYSTEMATIC NAME" ACDLabs              10.04 selenocyanate 
SEK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 selenocyanate 
# 
