data_TZE
# 
_chem_comp.id                                    TZE 
_chem_comp.name                                  2-(4-METHYL-THIAZOL-5-YL)-ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-METHYL-5-HYDROXYETHYLTHIAZOLE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-30 
_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                        143.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TZE 
_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        1EKK 
_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 
TZE C1     C1   C 0 1 Y N N 9.688  39.202 69.546 -0.412 -0.332 2.566  C1     TZE 1  
TZE N1     N1   N 0 1 Y N N 9.293  38.274 70.508 0.800  -0.280 2.065  N1     TZE 2  
TZE C2     C2   C 0 1 Y N N 9.382  38.755 71.894 1.011  0.042  0.807  C2     TZE 3  
TZE C3     C3   C 0 1 Y N N 9.816  40.058 71.884 -0.061 0.330  0.026  C3     TZE 4  
TZE S1     S1   S 0 1 Y N N 10.157 40.735 70.302 -1.391 0.100  1.198  S1     TZE 5  
TZE CM     CM   C 0 1 N N N 9.181  37.822 73.107 2.409  0.098  0.247  CM     TZE 6  
TZE "C1'"  C1*  C 0 1 N N N 9.976  41.066 73.009 -0.117 0.726  -1.426 "C1'"  TZE 7  
TZE "C2'"  C2*  C 0 1 N N N 11.347 40.987 73.717 -0.225 -0.530 -2.293 "C2'"  TZE 8  
TZE OXT    OXT  O 0 1 N N N 12.246 41.736 72.902 -0.277 -0.155 -3.671 OXT    TZE 9  
TZE H1     H1   H 0 1 N N N 9.643  38.835 68.506 -0.721 -0.580 3.570  H1     TZE 10 
TZE H1M    H1M  H 0 1 N N N 9.248  38.186 74.158 2.679  -0.879 -0.152 H1M    TZE 11 
TZE H2M    H2M  H 0 1 N N N 8.192  37.320 72.986 2.453  0.841  -0.548 H2M    TZE 12 
TZE H3M    H3M  H 0 1 N N N 9.892  36.970 72.999 3.106  0.371  1.039  H3M    TZE 13 
TZE "H11'" H11* H 0 0 N N N 9.780  42.100 72.642 -0.986 1.361  -1.597 "H11'" TZE 14 
TZE "H12'" H12* H 0 0 N N N 9.145  40.969 73.746 0.789  1.271  -1.689 "H12'" TZE 15 
TZE "H21'" H21* H 0 0 N N N 11.321 41.323 74.779 0.643  -1.165 -2.122 "H21'" TZE 16 
TZE "H22'" H22* H 0 0 N N N 11.687 39.944 73.916 -1.131 -1.075 -2.030 "H22'" TZE 17 
TZE HXT    HXT  H 0 1 N N N 13.089 41.687 73.337 -0.345 -0.973 -4.181 HXT    TZE 18 
# 
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 
TZE C1    N1     DOUB Y N 1  
TZE C1    S1     SING Y N 2  
TZE C1    H1     SING N N 3  
TZE N1    C2     SING Y N 4  
TZE C2    C3     DOUB Y N 5  
TZE C2    CM     SING N N 6  
TZE C3    S1     SING Y N 7  
TZE C3    "C1'"  SING N N 8  
TZE CM    H1M    SING N N 9  
TZE CM    H2M    SING N N 10 
TZE CM    H3M    SING N N 11 
TZE "C1'" "C2'"  SING N N 12 
TZE "C1'" "H11'" SING N N 13 
TZE "C1'" "H12'" SING N N 14 
TZE "C2'" OXT    SING N N 15 
TZE "C2'" "H21'" SING N N 16 
TZE "C2'" "H22'" SING N N 17 
TZE OXT   HXT    SING N N 18 
# 
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 
TZE SMILES           ACDLabs              10.04 OCCc1scnc1C                                          
TZE InChI            InChI                1.02b InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 
TZE InChIKey         InChI                1.02b BKAWJIRCKVUVED-UHFFFAOYAZ                            
TZE SMILES_CANONICAL CACTVS               3.341 Cc1ncsc1CCO                                          
TZE SMILES           CACTVS               3.341 Cc1ncsc1CCO                                          
TZE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(scn1)CCO                                        
TZE SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(scn1)CCO                                        
# 
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 
TZE "SYSTEMATIC NAME" ACDLabs              10.04 2-(4-methyl-1,3-thiazol-5-yl)ethanol 
TZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(4-methyl-1,3-thiazol-5-yl)ethanol 
# 
