data_HTG
# 
_chem_comp.id                                    HTG 
_chem_comp.name                                  "HEPTYL 1-THIOHEXOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H26 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-21 
_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                        294.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HTG 
_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        1U19 
_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 
HTG C1     C1     C 0 1 N N S 55.265 -8.580  -18.671 -1.496 0.612  0.144  C1     HTG 1  
HTG S1     S1     S 0 1 N N N 56.451 -8.074  -17.310 -0.026 1.470  -0.482 S1     HTG 2  
HTG C2     C2     C 0 1 N N R 54.819 -10.095 -18.440 -2.740 1.455  -0.146 C2     HTG 3  
HTG O2     O2     O 0 1 N N N 55.978 -10.948 -18.407 -2.605 2.735  0.475  O2     HTG 4  
HTG C3     C3     C 0 1 N N S 53.805 -10.547 -19.601 -3.972 0.739  0.419  C3     HTG 5  
HTG O3     O3     O 0 1 N N N 53.407 -11.920 -19.412 -5.157 1.436  0.029  O3     HTG 6  
HTG C4     C4     C 0 1 N N S 52.523 -9.572  -19.598 -4.007 -0.688 -0.141 C4     HTG 7  
HTG O4     O4     O 0 1 N N N 51.584 -9.958  -20.635 -5.062 -1.423 0.484  O4     HTG 8  
HTG C5     C5     C 0 1 N N R 52.985 -8.041  -19.812 -2.668 -1.370 0.147  C5     HTG 9  
HTG O5     O5     O 0 1 N N N 53.974 -7.692  -18.711 -1.614 -0.657 -0.497 O5     HTG 10 
HTG C6     C6     C 0 1 N N N 51.735 -7.088  -19.789 -2.706 -2.806 -0.379 C6     HTG 11 
HTG O6     O6     O 0 1 N N N 51.047 -7.051  -18.537 -1.505 -3.483 -0.003 O6     HTG 12 
HTG "C1'"  "C1'"  C 0 1 N N N 57.100 -6.338  -17.406 1.271  0.357  0.123  "C1'"  HTG 13 
HTG "C2'"  "C2'"  C 0 1 N N N 58.218 -6.158  -16.381 2.641  0.893  -0.297 "C2'"  HTG 14 
HTG "C3'"  "C3'"  C 0 1 N N N 58.787 -4.741  -16.420 3.735  -0.046 0.214  "C3'"  HTG 15 
HTG "C4'"  "C4'"  C 0 1 N N N 58.491 -3.964  -15.145 5.105  0.490  -0.207 "C4'"  HTG 16 
HTG "C5'"  "C5'"  C 0 1 N N N 59.725 -3.290  -14.597 6.199  -0.450 0.304  "C5'"  HTG 17 
HTG "C6'"  "C6'"  C 0 1 N N N 59.454 -2.680  -13.235 7.569  0.087  -0.116 "C6'"  HTG 18 
HTG "C7'"  "C7'"  C 0 1 N N N 60.738 -2.317  -12.539 8.663  -0.853 0.395  "C7'"  HTG 19 
HTG H1     H1     H 0 1 N N N 55.804 -8.451  -19.639 -1.400 0.466  1.220  H1     HTG 20 
HTG H2     H2     H 0 1 N N N 54.293 -10.182 -17.461 -2.854 1.582  -1.222 H2     HTG 21 
HTG HO2    HO2    H 0 1 N N N 55.713 -11.850 -18.269 -1.820 3.150  0.092  HO2    HTG 22 
HTG H3     H3     H 0 1 N N N 54.314 -10.471 -20.590 -3.909 0.703  1.507  H3     HTG 23 
HTG HO3    HO3    H 0 1 N N N 52.807 -12.187 -20.099 -5.092 2.326  0.402  HO3    HTG 24 
HTG H4     H4     H 0 1 N N N 52.016 -9.662  -18.609 -4.175 -0.653 -1.217 H4     HTG 25 
HTG HO4    HO4    H 0 1 N N N 50.828 -9.383  -20.633 -5.885 -0.960 0.278  HO4    HTG 26 
HTG H5     H5     H 0 1 N N N 53.476 -7.912  -20.805 -2.492 -1.383 1.223  H5     HTG 27 
HTG H61    1H6    H 0 1 N N N 51.031 -7.349  -20.613 -3.565 -3.326 0.046  H61    HTG 28 
HTG H62    2H6    H 0 1 N N N 52.024 -6.059  -20.105 -2.791 -2.793 -1.466 H62    HTG 29 
HTG HO6    HO6    H 0 1 N N N 50.292 -6.475  -18.523 -1.570 -4.382 -0.354 HO6    HTG 30 
HTG "H1'1" "1H1'" H 0 0 N N N 56.293 -5.578  -17.288 1.124  -0.637 -0.300 "H1'1" HTG 31 
HTG "H1'2" "2H1'" H 0 0 N N N 57.425 -6.065  -18.437 1.222  0.299  1.211  "H1'2" HTG 32 
HTG "H2'1" "1H2'" H 0 0 N N N 59.018 -6.923  -16.511 2.788  1.886  0.126  "H2'1" HTG 33 
HTG "H2'2" "2H2'" H 0 0 N N N 57.880 -6.434  -15.355 2.690  0.951  -1.385 "H2'2" HTG 34 
HTG "H3'1" "1H3'" H 0 0 N N N 58.430 -4.188  -17.320 3.588  -1.040 -0.210 "H3'1" HTG 35 
HTG "H3'2" "2H3'" H 0 0 N N N 59.880 -4.752  -16.640 3.686  -0.104 1.301  "H3'2" HTG 36 
HTG "H4'1" "1H4'" H 0 0 N N N 58.009 -4.613  -14.377 5.252  1.483  0.217  "H4'1" HTG 37 
HTG "H4'2" "2H4'" H 0 0 N N N 57.664 -3.232  -15.299 5.154  0.547  -1.294 "H4'2" HTG 38 
HTG "H5'1" "1H5'" H 0 0 N N N 60.133 -2.537  -15.311 6.052  -1.443 -0.119 "H5'1" HTG 39 
HTG "H5'2" "2H5'" H 0 0 N N N 60.595 -3.986  -14.569 6.150  -0.507 1.392  "H5'2" HTG 40 
HTG "H6'1" "1H6'" H 0 0 N N N 58.820 -3.347  -12.605 7.716  1.080  0.307  "H6'1" HTG 41 
HTG "H6'2" "2H6'" H 0 0 N N N 58.764 -1.807  -13.306 7.618  0.144  -1.204 "H6'2" HTG 42 
HTG "H7'1" "1H7'" H 0 0 N N N 61.372 -1.650  -13.169 8.614  -0.910 1.482  "H7'1" HTG 43 
HTG "H7'2" "2H7'" H 0 0 N N N 60.539 -1.869  -11.538 8.516  -1.846 -0.029 "H7'2" HTG 44 
HTG "H7'3" "3H7'" H 0 0 N N N 61.428 -3.190  -12.468 9.639  -0.471 0.095  "H7'3" HTG 45 
# 
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 
HTG C1    S1     SING N N 1  
HTG C1    C2     SING N N 2  
HTG C1    O5     SING N N 3  
HTG C1    H1     SING N N 4  
HTG S1    "C1'"  SING N N 5  
HTG C2    O2     SING N N 6  
HTG C2    C3     SING N N 7  
HTG C2    H2     SING N N 8  
HTG O2    HO2    SING N N 9  
HTG C3    O3     SING N N 10 
HTG C3    C4     SING N N 11 
HTG C3    H3     SING N N 12 
HTG O3    HO3    SING N N 13 
HTG C4    O4     SING N N 14 
HTG C4    C5     SING N N 15 
HTG C4    H4     SING N N 16 
HTG O4    HO4    SING N N 17 
HTG C5    O5     SING N N 18 
HTG C5    C6     SING N N 19 
HTG C5    H5     SING N N 20 
HTG C6    O6     SING N N 21 
HTG C6    H61    SING N N 22 
HTG C6    H62    SING N N 23 
HTG O6    HO6    SING N N 24 
HTG "C1'" "C2'"  SING N N 25 
HTG "C1'" "H1'1" SING N N 26 
HTG "C1'" "H1'2" SING N N 27 
HTG "C2'" "C3'"  SING N N 28 
HTG "C2'" "H2'1" SING N N 29 
HTG "C2'" "H2'2" SING N N 30 
HTG "C3'" "C4'"  SING N N 31 
HTG "C3'" "H3'1" SING N N 32 
HTG "C3'" "H3'2" SING N N 33 
HTG "C4'" "C5'"  SING N N 34 
HTG "C4'" "H4'1" SING N N 35 
HTG "C4'" "H4'2" SING N N 36 
HTG "C5'" "C6'"  SING N N 37 
HTG "C5'" "H5'1" SING N N 38 
HTG "C5'" "H5'2" SING N N 39 
HTG "C6'" "C7'"  SING N N 40 
HTG "C6'" "H6'1" SING N N 41 
HTG "C6'" "H6'2" SING N N 42 
HTG "C7'" "H7'1" SING N N 43 
HTG "C7'" "H7'2" SING N N 44 
HTG "C7'" "H7'3" SING N N 45 
# 
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 
HTG SMILES           ACDLabs              10.04 S(CCCCCCC)C1OC(C(O)C(O)C1O)CO                                                                                    
HTG InChI            InChI                1.02b InChI=1/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1 
HTG InChIKey         InChI                1.02b HPEGNLMTTNTJSP-LBELIVKGBM                                                                                        
HTG SMILES_CANONICAL CACTVS               3.341 CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O                                                                
HTG SMILES           CACTVS               3.341 CCCCCCCS[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                       
HTG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O                                                              
HTG SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCSC1C(C(C(C(O1)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 
HTG "SYSTEMATIC NAME" ACDLabs              10.04 "heptyl 1-thio-beta-D-glucopyranoside"                               
HTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
