data_DTI
# 
_chem_comp.id                                    DTI 
_chem_comp.name                                  "3,4-DIMETHYLTHIAZOLIUM ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-01-24 
_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                        114.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DTI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
DTI N10  N10 N 1 1 Y N N ?      ?      ?      0.531  -0.652 -0.002 N10  DTI 1  
DTI C9   C9  C 0 1 Y N N ?      ?      ?      0.596  0.663  0.001  C9   DTI 2  
DTI S13  S13 S 0 1 Y N N ?      ?      ?      -1.756 0.033  0.000  S13  DTI 3  
DTI C11  C11 C 0 1 Y N N ?      ?      ?      -0.622 -1.281 0.003  C11  DTI 4  
DTI C14  C14 C 0 1 Y N N ?      ?      ?      -0.565 1.366  -0.001 C14  DTI 5  
DTI C1   C1  C 0 1 N N N ?      ?      ?      1.927  1.370  0.001  C1   DTI 6  
DTI C5   C5  C 0 1 N N N ?      ?      ?      1.772  -1.431 -0.001 C5   DTI 7  
DTI H11  H11 H 0 1 N N N -0.838 -2.258 0.607  -0.815 -2.344 0.005  H11  DTI 8  
DTI H14  H14 H 0 1 N N N -0.122 2.460  -0.441 -0.725 2.434  -0.003 H14  DTI 9  
DTI H11A 1H1 H 0 0 N N N 2.340  2.178  -0.086 1.830  2.325  -0.514 H11A DTI 10 
DTI H12  2H1 H 0 1 N N N 2.554  0.867  1.138  2.247  1.542  1.029  H12  DTI 11 
DTI H13  3H1 H 0 1 N N N 2.743  0.475  -0.535 2.666  0.754  -0.511 H13  DTI 12 
DTI H51  1H5 H 0 1 N N N 1.014  -2.610 -0.325 2.077  -1.629 -1.029 H51  DTI 13 
DTI H52  2H5 H 0 1 N N N 1.058  -1.275 -1.620 2.554  -0.868 0.508  H52  DTI 14 
DTI H53  3H5 H 0 1 N N N 2.321  -1.301 -0.520 1.608  -2.375 0.517  H53  DTI 15 
# 
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 
DTI N10 C9   SING Y N 1  
DTI N10 C11  DOUB Y N 2  
DTI N10 C5   SING N N 3  
DTI C9  C14  DOUB Y N 4  
DTI C9  C1   SING N N 5  
DTI S13 C11  SING Y N 6  
DTI S13 C14  SING Y N 7  
DTI C11 H11  SING N N 8  
DTI C14 H14  SING N N 9  
DTI C1  H11A SING N N 10 
DTI C1  H12  SING N N 11 
DTI C1  H13  SING N N 12 
DTI C5  H51  SING N N 13 
DTI C5  H52  SING N N 14 
DTI C5  H53  SING N N 15 
# 
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 
DTI SMILES           CACTVS               2.87  Cc1csc[n+]1C                                    
DTI SMILES_CANONICAL CACTVS               2.87  Cc1csc[n+]1C                                    
DTI INCHI            InChi                1     InChI=1/C5H8NS/c1-5-3-7-4-6(5)2/h3-4H,1-2H3/q+1 
DTI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1csc[n+]1C                                    
DTI SMILES           "OpenEye OEToolkits" 1.5.0 Cc1csc[n+]1C                                    
# 
_pdbx_chem_comp_identifier.comp_id           DTI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        3,4-dimethyl-1,3-thiazol-3-ium 
# 
