data_TH1
# 
_chem_comp.id                                    TH1 
_chem_comp.name                                  2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C14 H17 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-05 
_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                        311.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TH1 
_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        1XL1 
_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 
TH1 C1   C1   C 0 1 N N R 33.308 22.973 28.006 -0.378 -2.097 -0.492 C1   TH1 1  
TH1 C2   C2   C 0 1 N N R 33.696 23.211 26.460 0.553  -0.886 -0.337 C2   TH1 2  
TH1 O2   O2   O 0 1 N N N 33.862 24.577 26.163 1.120  -0.581 -1.611 O2   TH1 3  
TH1 C3   C3   C 0 1 N N R 32.559 22.618 25.553 1.681  -1.188 0.653  C3   TH1 4  
TH1 O3   O3   O 0 1 N N N 32.846 22.775 24.163 2.357  0.026  0.987  O3   TH1 5  
TH1 C4   C4   C 0 1 N N S 32.402 21.118 25.878 1.137  -1.796 1.946  C4   TH1 6  
TH1 O4   O4   O 0 1 N N N 31.389 20.559 25.116 2.225  -2.254 2.744  O4   TH1 7  
TH1 C5   C5   C 0 1 N N R 32.105 20.898 27.429 0.203  -2.970 1.644  C5   TH1 8  
TH1 O5   O5   O 0 1 N N N 33.135 21.498 28.260 -0.852 -2.548 0.779  O5   TH1 9  
TH1 C6   C6   C 0 1 N N N 31.995 19.416 27.802 -0.438 -3.523 2.913  C6   TH1 10 
TH1 O6   O6   O 0 1 N N N 33.011 18.685 27.102 -1.292 -4.595 2.556  O6   TH1 11 
TH1 C7   C7   C 0 1 Y N N 34.403 23.504 28.976 -1.608 -1.768 -1.318 C7   TH1 12 
TH1 N1   N1   N 0 1 Y N N 34.041 24.119 30.045 -2.471 -0.829 -1.016 N1   TH1 13 
TH1 C8   C8   C 0 1 Y N N 35.035 24.541 30.849 -3.473 -0.795 -1.975 C8   TH1 14 
TH1 C9   C9   C 0 1 Y N N 34.940 25.246 32.085 -4.579 0.082  -1.994 C9   TH1 15 
TH1 C10  C10  C 0 1 Y N N 36.165 25.578 32.744 -5.512 -0.001 -3.031 C10  TH1 16 
TH1 C11  C11  C 0 1 Y N N 37.430 25.223 32.181 -5.361 -0.940 -4.045 C11  TH1 17 
TH1 C12  C12  C 0 1 Y N N 37.502 24.520 30.943 -4.275 -1.819 -4.051 C12  TH1 18 
TH1 C13  C13  C 0 1 Y N N 36.278 24.196 30.288 -3.341 -1.731 -3.006 C13  TH1 19 
TH1 S1   S1   S 0 1 Y N N 36.173 23.333 28.754 -1.917 -2.665 -2.740 S1   TH1 20 
TH1 C14  C14  C 0 1 N N N ?      ?      ?      -6.681 0.928  -3.048 C14  TH1 21 
TH1 H1   H1   H 0 1 N N N 32.362 23.532 28.197 0.136  -2.921 -1.003 H1   TH1 22 
TH1 H2   H2   H 0 1 N N N 34.668 22.700 26.264 -0.004 -0.001 -0.005 H2   TH1 23 
TH1 HO2  HO2  H 0 1 N N N 34.091 24.717 25.252 1.683  -1.334 -1.847 HO2  TH1 24 
TH1 H3   H3   H 0 1 N N N 31.616 23.174 25.765 2.435  -1.843 0.200  H3   TH1 25 
TH1 HO3  HO3  H 0 1 N N N 32.158 22.416 23.614 2.945  0.224  0.244  HO3  TH1 26 
TH1 H4   H4   H 0 1 N N N 33.363 20.611 25.628 0.611  -1.024 2.521  H4   TH1 27 
TH1 HO4  HO4  H 0 1 N N N 31.292 19.635 25.316 3.028  -2.132 2.214  HO4  TH1 28 
TH1 H5   H5   H 0 1 N N N 31.124 21.394 27.617 0.755  -3.792 1.171  H5   TH1 29 
TH1 H61  1H6  H 0 1 N N N 30.974 19.006 27.620 -1.022 -2.745 3.404  H61  TH1 30 
TH1 H62  2H6  H 0 1 N N N 32.035 19.251 28.904 0.333  -3.888 3.591  H62  TH1 31 
TH1 HO6  HO6  H 0 1 N N N 32.943 17.766 27.333 -1.135 -4.784 1.615  HO6  TH1 32 
TH1 H9   H9   H 0 1 N N N 33.962 25.523 32.513 -4.698 0.817  -1.202 H9   TH1 33 
TH1 H11  H11  H 0 1 N N N 38.361 25.494 32.708 -6.090 -0.999 -4.849 H11  TH1 34 
TH1 H12  H12  H 0 1 N N N 38.474 24.236 30.506 -4.164 -2.551 -4.845 H12  TH1 35 
TH1 H141 1H14 H 0 0 N N N -0.773 -0.222 -0.772 -7.381 0.645  -3.843 H141 TH1 36 
TH1 H142 2H14 H 0 0 N N N 0.955  0.259  0.514  -7.215 0.911  -2.090 H142 TH1 37 
TH1 H143 3H14 H 0 0 N N N -0.892 -0.544 -0.390 -6.362 1.964  -3.217 H143 TH1 38 
# 
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 
TH1 C1  C2   SING N N 1  
TH1 C1  O5   SING N N 2  
TH1 C1  C7   SING N N 3  
TH1 C1  H1   SING N N 4  
TH1 C2  O2   SING N N 5  
TH1 C2  C3   SING N N 6  
TH1 C2  H2   SING N N 7  
TH1 O2  HO2  SING N N 8  
TH1 C3  O3   SING N N 9  
TH1 C3  C4   SING N N 10 
TH1 C3  H3   SING N N 11 
TH1 O3  HO3  SING N N 12 
TH1 C4  O4   SING N N 13 
TH1 C4  C5   SING N N 14 
TH1 C4  H4   SING N N 15 
TH1 O4  HO4  SING N N 16 
TH1 C5  O5   SING N N 17 
TH1 C5  C6   SING N N 18 
TH1 C5  H5   SING N N 19 
TH1 C6  O6   SING N N 20 
TH1 C6  H61  SING N N 21 
TH1 C6  H62  SING N N 22 
TH1 O6  HO6  SING N N 23 
TH1 C7  N1   DOUB Y N 24 
TH1 C7  S1   SING Y N 25 
TH1 N1  C8   SING Y N 26 
TH1 C8  C9   DOUB Y N 27 
TH1 C8  C13  SING Y N 28 
TH1 C9  C10  SING Y N 29 
TH1 C9  H9   SING N N 30 
TH1 C10 C11  DOUB Y N 31 
TH1 C10 C14  SING N N 32 
TH1 C11 C12  SING Y N 33 
TH1 C11 H11  SING N N 34 
TH1 C12 C13  DOUB Y N 35 
TH1 C12 H12  SING N N 36 
TH1 C13 S1   SING Y N 37 
TH1 C14 H141 SING N N 38 
TH1 C14 H142 SING N N 39 
TH1 C14 H143 SING N N 40 
# 
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 
TH1 SMILES           ACDLabs              10.04 n1c3cc(ccc3sc1C2OC(CO)C(O)C(O)C2O)C                                                                                                    
TH1 InChI            InChI                1.02b InChI=1/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1 
TH1 InChIKey         InChI                1.02b WGJFWQVWYRZPEP-KABOQKQYBQ                                                                                                              
TH1 SMILES_CANONICAL CACTVS               3.341 Cc1ccc2sc(nc2c1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O                                                                              
TH1 SMILES           CACTVS               3.341 Cc1ccc2sc(nc2c1)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O                                                                                     
TH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc2c(c1)nc(s2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O                                                                          
TH1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc2c(c1)nc(s2)C3C(C(C(C(O3)CO)O)O)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 
TH1 "SYSTEMATIC NAME" ACDLabs              10.04 (1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol                         
TH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)oxane-3,4,5-triol 
# 
