data_SCN
#

_chem_comp.id                                   SCN
_chem_comp.name                                 "THIOCYANATE ION"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAI
_chem_comp.formula                              "C N S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2011-06-04
_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                       58.082
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SCN
_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       1TEW
_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
SCN  S  S  S  -1  1  N  N  N  -27.777  46.968  47.034  -1.085  0.000  0.000  S  SCN  1  
SCN  C  C  C   0  1  N  N  N  -27.569  47.812  48.314   0.725  0.000  0.000  C  SCN  2  
SCN  N  N  N   0  1  N  N  N  -27.403  48.473  49.315   1.861  0.000  0.000  N  SCN  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
SCN  S  C  SING  N  N  1  
SCN  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
SCN  SMILES            ACDLabs               10.04  "[S-]C#N"  
SCN  SMILES_CANONICAL  CACTVS                3.341  "[S-]C#N"  
SCN  SMILES            CACTVS                3.341  "[S-]C#N"  
SCN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(#N)[S-]"  
SCN  SMILES            "OpenEye OEToolkits"  1.5.0  "C(#N)[S-]"  
SCN  InChI             InChI                 1.03   InChI=1S/CHNS/c2-1-3/h3H/p-1  
SCN  InChIKey          InChI                 1.03   ZMZDMBWJUHKJPS-UHFFFAOYSA-M  
#   #
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
SCN  "SYSTEMATIC NAME"  ACDLabs               10.04  thiocyanate  
SCN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  thiocyanate  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SCN  "Create component"   1999-07-08  RCSB  
SCN  "Modify descriptor"  2011-06-04  RCSB  
##