data_TZL
# 
_chem_comp.id                                    TZL 
_chem_comp.name                                  2-(SEC-BUTYL)THIAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N 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                        141.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TZL 
_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        1MUP 
_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 
TZL S1  S1  S 0 1 Y N N 20.527 17.819 30.317 1.101  -0.040 -1.538 S1  TZL 1  
TZL C2  C2  C 0 1 Y N N 22.140 17.745 30.986 0.016  -0.103 -0.184 C2  TZL 2  
TZL N3  N3  N 0 1 Y N N 22.181 18.806 31.708 -1.151 0.073  -0.757 N3  TZL 3  
TZL C4  C4  C 0 1 Y N N 20.928 19.499 32.334 -1.259 0.251  -2.057 C4  TZL 4  
TZL C5  C5  C 0 1 Y N N 19.810 19.237 31.338 -0.127 0.234  -2.806 C5  TZL 5  
TZL C6  C6  C 0 1 N N R 23.197 16.898 30.343 0.332  -0.314 1.273  C6  TZL 6  
TZL C7  C7  C 0 1 N N N 23.888 17.684 29.233 -0.142 0.895  2.079  C7  TZL 7  
TZL C8  C8  C 0 1 N N N 25.301 17.241 28.853 0.178  0.681  3.559  C8  TZL 8  
TZL C9  C9  C 0 1 N N N 24.176 16.318 31.298 -0.380 -1.572 1.773  C9  TZL 9  
TZL H4  H4  H 0 1 N N N 20.849 20.057 33.282 -2.224 0.401  -2.517 H4  TZL 10 
TZL H5  H5  H 0 1 N N N 18.876 19.824 31.350 -0.003 0.354  -3.872 H5  TZL 11 
TZL H6  H6  H 0 1 N N N 22.676 16.015 29.902 1.409  -0.433 1.398  H6  TZL 12 
TZL H71 1H7 H 0 1 N N N 23.242 17.692 28.324 -1.219 1.014  1.955  H71 TZL 13 
TZL H72 2H7 H 0 1 N N N 23.893 18.768 29.491 0.365  1.791  1.723  H72 TZL 14 
TZL H81 1H8 H 0 1 N N N 25.806 17.815 28.041 -0.160 1.543  4.133  H81 TZL 15 
TZL H82 2H8 H 0 1 N N N 25.946 17.232 29.761 -0.329 -0.214 3.916  H82 TZL 16 
TZL H83 3H8 H 0 1 N N N 25.295 16.156 28.594 1.255  0.562  3.684  H83 TZL 17 
TZL H91 1H9 H 0 1 N N N 24.962 15.688 30.819 -1.456 -1.453 1.649  H91 TZL 18 
TZL H92 2H9 H 0 1 N N N 24.641 17.121 31.915 -0.041 -2.435 1.199  H92 TZL 19 
TZL H93 3H9 H 0 1 N N N 23.649 15.745 32.097 -0.151 -1.725 2.828  H93 TZL 20 
# 
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 
TZL S1 C2  SING Y N 1  
TZL S1 C5  SING Y N 2  
TZL C2 N3  DOUB Y N 3  
TZL C2 C6  SING N N 4  
TZL N3 C4  SING Y N 5  
TZL C4 C5  DOUB Y N 6  
TZL C4 H4  SING N N 7  
TZL C5 H5  SING N N 8  
TZL C6 C7  SING N N 9  
TZL C6 C9  SING N N 10 
TZL C6 H6  SING N N 11 
TZL C7 C8  SING N N 12 
TZL C7 H71 SING N N 13 
TZL C7 H72 SING N N 14 
TZL C8 H81 SING N N 15 
TZL C8 H82 SING N N 16 
TZL C8 H83 SING N N 17 
TZL C9 H91 SING N N 18 
TZL C9 H92 SING N N 19 
TZL C9 H93 SING N N 20 
# 
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 
TZL SMILES           ACDLabs              10.04 n1ccsc1C(C)CC                                                  
TZL InChI            InChI                1.02b InChI=1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1 
TZL InChIKey         InChI                1.02b MHJSWOZJMPIGJQ-ZCFIWIBFBE                                      
TZL SMILES_CANONICAL CACTVS               3.341 CC[C@@H](C)c1sccn1                                             
TZL SMILES           CACTVS               3.341 CC[CH](C)c1sccn1                                               
TZL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H](C)c1nccs1                                             
TZL SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)c1nccs1                                                  
# 
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 
TZL "SYSTEMATIC NAME" ACDLabs              10.04 2-[(1R)-1-methylpropyl]-1,3-thiazole 
TZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(2R)-butan-2-yl]-1,3-thiazole     
# 
