data_HSH
# 
_chem_comp.id                                    HSH 
_chem_comp.name                                  "octyl beta-D-galactopyranoside" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C14 H28 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-14 
_chem_comp.pdbx_modified_date                    2009-02-17
_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                        292.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HSH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                2o9d 
_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 
HSH C1  C1  C 0 1 N N N -0.977 4.741  16.359 9.316  0.013  0.400  C1  HSH 1  
HSH C2  C2  C 0 1 N N N -0.578 3.623  15.368 8.020  0.561  -0.200 C2  HSH 2  
HSH C3  C3  C 0 1 N N N -1.328 3.726  14.014 6.832  -0.245 0.329  C3  HSH 3  
HSH C4  C4  C 0 1 N N N -0.965 2.577  13.034 5.536  0.303  -0.271 C4  HSH 4  
HSH C5  C5  C 0 1 N N N -1.763 2.650  11.702 4.348  -0.504 0.259  C5  HSH 5  
HSH C6  C6  C 0 1 N N N -1.425 1.482  10.735 3.052  0.044  -0.342 C6  HSH 6  
HSH C7  C7  C 0 1 N N N -2.163 1.582  9.370  1.864  -0.762 0.188  C7  HSH 7  
HSH C8  C8  C 0 1 N N N -1.758 0.454  8.391  0.568  -0.214 -0.412 C8  HSH 8  
HSH O1  O1  O 0 1 N N N -2.332 0.693  7.086  -0.541 -0.967 0.083  O1  HSH 9  
HSH C9  C9  C 0 1 N N R -1.842 -0.183 6.048  -1.808 -0.535 -0.419 C9  HSH 10 
HSH O2  O2  O 0 1 N N N -0.444 0.017  5.730  -2.078 0.789  0.047  O2  HSH 11 
HSH C10 C10 C 0 1 N N R -0.070 1.261  5.085  -3.315 1.331  -0.420 C10 HSH 12 
HSH C11 C11 C 0 1 N N N -0.026 2.467  6.069  -3.484 2.754  0.117  C11 HSH 13 
HSH O3  O3  O 0 1 N N N 0.644  3.585  5.498  -2.470 3.595  -0.437 O3  HSH 14 
HSH C12 C12 C 0 1 N N R -0.894 1.480  3.778  -4.472 0.458  0.075  C12 HSH 15 
HSH O4  O4  O 0 1 N N N -0.641 2.756  3.196  -4.505 0.474  1.503  O4  HSH 16 
HSH C13 C13 C 0 1 N N S -2.415 1.258  3.987  -4.264 -0.978 -0.416 C13 HSH 17 
HSH O5  O5  O 0 1 N N N -2.962 2.379  4.668  -5.300 -1.815 0.102  O5  HSH 18 
HSH C14 C14 C 0 1 N N R -2.681 -0.066 4.752  -2.904 -1.482 0.076  C14 HSH 19 
HSH O6  O6  O 0 1 N N N -2.263 -1.154 3.936  -2.667 -2.795 -0.437 O6  HSH 20 
HSH H1  H1  H 0 1 N N N -1.072 4.319  17.370 9.277  0.095  1.486  H1  HSH 21 
HSH H2  H2  H 0 1 N N N -0.204 5.523  16.360 9.433  -1.033 0.118  H2  HSH 22 
HSH H3  H3  H 0 1 N N N -1.939 5.176  16.052 10.163 0.588  0.022  H3  HSH 23 
HSH H4  H4  H 0 1 N N N 0.502  3.701  15.173 7.903  1.608  0.081  H4  HSH 24 
HSH H5  H5  H 0 1 N N N -0.847 2.660  15.826 8.059  0.479  -1.287 H5  HSH 25 
HSH H6  H6  H 0 1 N N N -2.409 3.683  14.213 6.949  -1.292 0.048  H6  HSH 26 
HSH H7  H7  H 0 1 N N N -1.030 4.673  13.540 6.793  -0.163 1.415  H7  HSH 27 
HSH H8  H8  H 0 1 N N N 0.108  2.646  12.800 5.419  1.349  0.010  H8  HSH 28 
HSH H9  H9  H 0 1 N N N -1.220 1.626  13.525 5.575  0.221  -1.357 H9  HSH 29 
HSH H10 H10 H 0 1 N N N -2.837 2.606  11.938 4.465  -1.550 -0.023 H10 HSH 30 
HSH H11 H11 H 0 1 N N N -1.489 3.589  11.200 4.309  -0.422 1.345  H11 HSH 31 
HSH H12 H12 H 0 1 N N N -0.342 1.497  10.543 2.935  1.091  -0.060 H12 HSH 32 
HSH H13 H13 H 0 1 N N N -1.753 0.550  11.218 3.091  -0.038 -1.428 H13 HSH 33 
HSH H14 H14 H 0 1 N N N -3.245 1.511  9.554  1.981  -1.809 -0.093 H14 HSH 34 
HSH H15 H15 H 0 1 N N N -1.886 2.541  8.909  1.825  -0.680 1.274  H15 HSH 35 
HSH H16 H16 H 0 1 N N N -0.662 0.426  8.304  0.451  0.832  -0.131 H16 HSH 36 
HSH H17 H17 H 0 1 N N N -2.131 -0.506 8.776  0.607  -0.296 -1.498 H17 HSH 37 
HSH H18 H18 H 0 1 N N N -1.946 -1.196 6.465  -1.788 -0.539 -1.509 H18 HSH 38 
HSH H19 H19 H 0 1 N N N 0.976  1.182  4.755  -3.315 1.351  -1.510 H19 HSH 39 
HSH H20 H20 H 0 1 N N N -1.057 2.760  6.315  -4.465 3.134  -0.165 H20 HSH 40 
HSH H21 H21 H 0 1 N N N 0.525  2.158  6.970  -3.395 2.745  1.203  H21 HSH 41 
HSH H22 H22 H 0 1 N N N 0.793  4.241  6.168  -2.516 4.514  -0.140 H22 HSH 42 
HSH H23 H23 H 0 1 N N N -0.549 0.712  3.070  -5.413 0.845  -0.316 H23 HSH 43 
HSH H24 H24 H 0 1 N N N -0.585 3.412  3.881  -5.215 -0.059 1.886  H24 HSH 44 
HSH H25 H25 H 0 1 N N N -2.910 1.166  3.009  -4.290 -0.998 -1.506 H25 HSH 45 
HSH H26 H26 H 0 1 N N N -3.084 2.164  5.585  -5.230 -2.740 -0.169 H26 HSH 46 
HSH H27 H27 H 0 1 N N N -3.753 -0.080 4.996  -2.897 -1.509 1.165  H27 HSH 47 
HSH H28 H28 H 0 1 N N N -2.170 -0.859 3.038  -1.819 -3.175 -0.169 H28 HSH 48 
# 
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 
HSH C1  C2  SING N N 1  
HSH C2  C3  SING N N 2  
HSH C3  C4  SING N N 3  
HSH C4  C5  SING N N 4  
HSH C5  C6  SING N N 5  
HSH C6  C7  SING N N 6  
HSH C7  C8  SING N N 7  
HSH C8  O1  SING N N 8  
HSH O1  C9  SING N N 9  
HSH C9  O2  SING N N 10 
HSH O2  C10 SING N N 11 
HSH C10 C11 SING N N 12 
HSH C11 O3  SING N N 13 
HSH C10 C12 SING N N 14 
HSH C12 O4  SING N N 15 
HSH C12 C13 SING N N 16 
HSH C13 O5  SING N N 17 
HSH C13 C14 SING N N 18 
HSH C9  C14 SING N N 19 
HSH C14 O6  SING N N 20 
HSH C1  H1  SING N N 21 
HSH C1  H2  SING N N 22 
HSH C1  H3  SING N N 23 
HSH C2  H4  SING N N 24 
HSH C2  H5  SING N N 25 
HSH C3  H6  SING N N 26 
HSH C3  H7  SING N N 27 
HSH C4  H8  SING N N 28 
HSH C4  H9  SING N N 29 
HSH C5  H10 SING N N 30 
HSH C5  H11 SING N N 31 
HSH C6  H12 SING N N 32 
HSH C6  H13 SING N N 33 
HSH C7  H14 SING N N 34 
HSH C7  H15 SING N N 35 
HSH C8  H16 SING N N 36 
HSH C8  H17 SING N N 37 
HSH C9  H18 SING N N 38 
HSH C10 H19 SING N N 39 
HSH C11 H20 SING N N 40 
HSH C11 H21 SING N N 41 
HSH O3  H22 SING N N 42 
HSH C12 H23 SING N N 43 
HSH O4  H24 SING N N 44 
HSH C13 H25 SING N N 45 
HSH O5  H26 SING N N 46 
HSH C14 H27 SING N N 47 
HSH O6  H28 SING N N 48 
# 
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 
HSH SMILES           ACDLabs              10.04 O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO                                                                                       
HSH InChI            InChI                1.02b InChI=1/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1 
HSH InChIKey         InChI                1.02b HEGSGKPQLMEBJL-MBJXGIAVBM                                                                                            
HSH SMILES_CANONICAL CACTVS               3.352 CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O                                                                    
HSH SMILES           CACTVS               3.352 CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                          
HSH SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O                                                                  
HSH SMILES           "OpenEye OEToolkits" 1.6.1 CCCCCCCCOC1C(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 
HSH "SYSTEMATIC NAME" ACDLabs              10.04 "octyl beta-D-galactopyranoside"                              
HSH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-oxane-3,4,5-triol 
# 
