data_KTH
# 
_chem_comp.id                                    KTH 
_chem_comp.name                                  2-KETOTHIAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H3 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        113.138 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KTH 
_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        1A4W 
_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 
KTH S1    S1    S 0 1 Y N N 15.783 -14.904 14.458 -1.061 -0.000 0.973  S1    KTH 1  
KTH O2    O2    O 0 1 N N N 17.488 -11.922 16.287 0.307  0.001  -2.808 O2    KTH 2  
KTH C5    C5    C 0 1 Y N N 17.059 -15.583 13.508 0.254  0.001  2.107  C5    KTH 3  
KTH C2    C2    C 0 1 Y N N 16.864 -13.556 14.739 -0.079 0.000  -0.519 C2    KTH 4  
KTH "C2'" "C2'" C 0 1 N N N 16.825 -12.903 16.107 -0.515 0.000  -1.916 "C2'" KTH 5  
KTH C4    C4    C 0 1 Y N N 18.146 -14.734 13.451 1.334  0.002  1.270  C4    KTH 6  
KTH N3    N3    N 0 1 Y N N 18.049 -13.554 14.106 1.154  -0.003 -0.021 N3    KTH 7  
KTH H5    H5    H 0 1 N N N 17.176 -16.529 12.954 0.226  0.001  3.186  H5    KTH 8  
KTH "H2'" "H2'" H 0 1 N N N 16.279 -13.158 17.030 -1.569 0.003  -2.153 "H2'" KTH 9  
KTH H4    H4    H 0 1 N N N 19.065 -14.991 12.898 2.335  0.003  1.676  H4    KTH 10 
# 
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 
KTH S1    C5    SING Y N 1  
KTH S1    C2    SING Y N 2  
KTH O2    "C2'" DOUB N N 3  
KTH C5    C4    DOUB Y N 4  
KTH C5    H5    SING N N 5  
KTH C2    "C2'" SING N N 6  
KTH C2    N3    DOUB Y N 7  
KTH "C2'" "H2'" SING N N 8  
KTH C4    N3    SING Y N 9  
KTH C4    H4    SING N N 10 
# 
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 
KTH SMILES           ACDLabs              10.04 O=Cc1nccs1                             
KTH InChI            InChI                1.02b InChI=1/C4H3NOS/c6-3-4-5-1-2-7-4/h1-3H 
KTH InChIKey         InChI                1.02b ZGTFNNUASMWGTM-UHFFFAOYAZ              
KTH SMILES_CANONICAL CACTVS               3.341 O=Cc1sccn1                             
KTH SMILES           CACTVS               3.341 O=Cc1sccn1                             
KTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1csc(n1)C=O                           
KTH SMILES           "OpenEye OEToolkits" 1.5.0 c1csc(n1)C=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 
KTH "SYSTEMATIC NAME" ACDLabs              10.04 1,3-thiazole-2-carbaldehyde 
KTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3-thiazole-2-carbaldehyde 
# 
