data_IS8
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_chem_comp.id                                    IS8 
_chem_comp.name                                  isothiocyanate 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-29 
_chem_comp.pdbx_modified_date                    2017-06-16 
_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                        59.090 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IS8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5K90 
_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 
IS8 S  S1 S 0 1 N N N 27.951 40.743 98.044 -1.037 0.009  -0.000 S  IS8 1 
IS8 C  C1 C 0 1 N N N 29.426 40.344 97.659 0.516  -0.026 0.000  C  IS8 2 
IS8 N  N1 N 0 1 N N N 30.574 40.142 97.369 1.766  -0.054 0.000  N  IS8 3 
IS8 H1 H1 H 0 1 N N N 30.705 40.079 96.380 2.270  0.775  -0.000 H1 IS8 4 
# 
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 
IS8 N C  DOUB N N 1 
IS8 C S  DOUB N N 2 
IS8 N H1 SING N N 3 
# 
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 
IS8 InChI            InChI                1.03  InChI=1S/CHNS/c2-1-3/h2H    
IS8 InChIKey         InChI                1.03  GRHBQAYDJPGGLF-UHFFFAOYSA-N 
IS8 SMILES_CANONICAL CACTVS               3.385 N=C=S                       
IS8 SMILES           CACTVS               3.385 N=C=S                       
IS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(=N)=S"                   
IS8 SMILES           "OpenEye OEToolkits" 2.0.6 "C(=N)=S"                   
# 
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 
IS8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "isothiocyanic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IS8 "Create component" 2017-03-29 EBI  
IS8 "Initial release"  2017-06-21 RCSB 
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