data_HSG
# 
_chem_comp.id                                    HSG 
_chem_comp.name                                  "octyl alpha-L-altropyranoside" 
_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                     HSG 
_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                ? 
_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 
HSG C1  C1  C 0 1 N N N 7.419 -1.117 -1.834 8.801  0.217  0.742  C1  HSG 1  
HSG C2  C2  C 0 1 N N N 6.451 -0.327 -0.925 7.594  0.440  -0.171 C2  HSG 2  
HSG C3  C3  C 0 1 N N N 7.030 1.047  -0.493 6.339  -0.129 0.494  C3  HSG 3  
HSG C4  C4  C 0 1 N N N 6.066 1.850  0.422  5.132  0.093  -0.420 C4  HSG 4  
HSG C5  C5  C 0 1 N N N 6.663 3.221  0.847  3.877  -0.476 0.245  C5  HSG 5  
HSG C6  C6  C 0 1 N N N 5.715 4.037  1.764  2.671  -0.253 -0.668 C6  HSG 6  
HSG C7  C7  C 0 1 N N N 6.310 5.412  2.178  1.416  -0.822 -0.003 C7  HSG 7  
HSG C8  C8  C 0 1 N N N 5.370 6.202  3.116  0.209  -0.600 -0.917 C8  HSG 8  
HSG O1  O1  O 0 1 N N N 4.109 6.412  2.449  -0.963 -1.131 -0.295 O1  HSG 9  
HSG C9  C9  C 0 1 N N R 3.073 7.028  3.239  -2.154 -0.974 -1.070 C9  HSG 10 
HSG O2  O2  O 0 1 N N N 2.718 6.269  4.414  -2.457 0.416  -1.203 O2  HSG 11 
HSG C10 C10 C 0 1 N N S 2.182 4.944  4.159  -2.646 1.093  0.041  C10 HSG 12 
HSG C11 C11 C 0 1 N N N 1.985 4.243  5.522  -2.935 2.573  -0.222 C11 HSG 13 
HSG O3  O3  O 0 1 N N N 3.230 4.247  6.209  -1.787 3.184  -0.814 O3  HSG 14 
HSG C12 C12 C 0 1 N N R 0.869 5.035  3.326  -3.828 0.467  0.786  C12 HSG 15 
HSG O4  O4  O 0 1 N N N 0.389 3.733  2.985  -3.984 1.105  2.056  O4  HSG 16 
HSG C13 C13 C 0 1 N N S 1.105 5.882  2.043  -3.558 -1.026 0.993  C13 HSG 17 
HSG O5  O5  O 0 1 N N N 1.892 5.120  1.132  -2.403 -1.194 1.816  O5  HSG 18 
HSG C14 C14 C 0 1 N N R 1.799 7.234  2.382  -3.316 -1.683 -0.370 C14 HSG 19 
HSG O6  O6  O 0 1 N N N 0.918 8.017  3.175  -4.495 -1.573 -1.170 O6  HSG 20 
HSG H1  H1  H 0 1 N N N 6.939 -1.305 -2.806 8.634  0.722  1.694  H1  HSG 21 
HSG H2  H2  H 0 1 N N N 8.338 -0.532 -1.986 8.934  -0.851 0.915  H2  HSG 22 
HSG H3  H3  H 0 1 N N N 7.669 -2.076 -1.357 9.695  0.622  0.268  H3  HSG 23 
HSG H4  H4  H 0 1 N N N 5.517 -0.153 -1.479 7.461  1.507  -0.345 H4  HSG 24 
HSG H5  H5  H 0 1 N N N 6.283 -0.922 -0.015 7.761  -0.065 -1.123 H5  HSG 25 
HSG H6  H6  H 0 1 N N N 7.964 0.870  0.060  6.472  -1.197 0.667  H6  HSG 26 
HSG H7  H7  H 0 1 N N N 7.192 1.640  -1.405 6.172  0.375  1.446  H7  HSG 27 
HSG H8  H8  H 0 1 N N N 5.131 2.031  -0.128 5.000  1.161  -0.593 H8  HSG 28 
HSG H9  H9  H 0 1 N N N 5.893 1.259  1.333  5.299  -0.411 -1.372 H9  HSG 29 
HSG H10 H10 H 0 1 N N N 7.599 3.036  1.395  4.010  -1.543 0.419  H10 HSG 30 
HSG H11 H11 H 0 1 N N N 6.825 3.809  -0.068 3.710  0.029  1.197  H11 HSG 31 
HSG H12 H12 H 0 1 N N N 4.776 4.216  1.220  2.538  0.815  -0.841 H12 HSG 32 
HSG H13 H13 H 0 1 N N N 5.558 3.453  2.683  2.838  -0.758 -1.620 H13 HSG 33 
HSG H14 H14 H 0 1 N N N 7.261 5.237  2.703  1.548  -1.890 0.170  H14 HSG 34 
HSG H15 H15 H 0 1 N N N 6.452 6.007  1.264  1.249  -0.317 0.949  H15 HSG 35 
HSG H16 H16 H 0 1 N N N 5.207 5.631  4.042  0.076  0.468  -1.090 H16 HSG 36 
HSG H17 H17 H 0 1 N N N 5.824 7.172  3.366  0.376  -1.104 -1.868 H17 HSG 37 
HSG H18 H18 H 0 1 N N N 3.483 7.991  3.576  -2.004 -1.410 -2.058 H18 HSG 38 
HSG H19 H19 H 0 1 N N N 2.878 4.345  3.554  -1.745 1.001  0.646  H19 HSG 39 
HSG H20 H20 H 0 1 N N N 1.230 4.781  6.114  -3.784 2.662  -0.900 H20 HSG 40 
HSG H21 H21 H 0 1 N N N 1.639 3.210  5.370  -3.167 3.071  0.719  H21 HSG 41 
HSG H22 H22 H 0 1 N N N 3.940 4.248  5.578  -1.899 4.124  -1.009 H22 HSG 42 
HSG H23 H23 H 0 1 N N N 0.103 5.529  3.941  -4.738 0.596  0.200  H23 HSG 43 
HSG H24 H24 H 0 1 N N N 0.282 3.671  2.043  -4.716 0.757  2.583  H24 HSG 44 
HSG H25 H25 H 0 1 N N N 0.136 6.124  1.581  -4.419 -1.489 1.474  H25 HSG 45 
HSG H26 H26 H 0 1 N N N 1.390 4.950  0.344  -2.173 -2.117 1.989  H26 HSG 46 
HSG H27 H27 H 0 1 N N N 2.059 7.715  1.427  -3.068 -2.735 -0.228 H27 HSG 47 
HSG H28 H28 H 0 1 N N N 1.320 8.192  4.018  -4.411 -1.964 -2.050 H28 HSG 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 
HSG C1  C2  SING N N 1  
HSG C2  C3  SING N N 2  
HSG C3  C4  SING N N 3  
HSG C4  C5  SING N N 4  
HSG C5  C6  SING N N 5  
HSG C6  C7  SING N N 6  
HSG C7  C8  SING N N 7  
HSG C8  O1  SING N N 8  
HSG O1  C9  SING N N 9  
HSG C9  O2  SING N N 10 
HSG O2  C10 SING N N 11 
HSG C10 C11 SING N N 12 
HSG C11 O3  SING N N 13 
HSG C10 C12 SING N N 14 
HSG C12 O4  SING N N 15 
HSG C12 C13 SING N N 16 
HSG C13 O5  SING N N 17 
HSG C13 C14 SING N N 18 
HSG C9  C14 SING N N 19 
HSG C14 O6  SING N N 20 
HSG C1  H1  SING N N 21 
HSG C1  H2  SING N N 22 
HSG C1  H3  SING N N 23 
HSG C2  H4  SING N N 24 
HSG C2  H5  SING N N 25 
HSG C3  H6  SING N N 26 
HSG C3  H7  SING N N 27 
HSG C4  H8  SING N N 28 
HSG C4  H9  SING N N 29 
HSG C5  H10 SING N N 30 
HSG C5  H11 SING N N 31 
HSG C6  H12 SING N N 32 
HSG C6  H13 SING N N 33 
HSG C7  H14 SING N N 34 
HSG C7  H15 SING N N 35 
HSG C8  H16 SING N N 36 
HSG C8  H17 SING N N 37 
HSG C9  H18 SING N N 38 
HSG C10 H19 SING N N 39 
HSG C11 H20 SING N N 40 
HSG C11 H21 SING N N 41 
HSG O3  H22 SING N N 42 
HSG C12 H23 SING N N 43 
HSG O4  H24 SING N N 44 
HSG C13 H25 SING N N 45 
HSG O5  H26 SING N N 46 
HSG C14 H27 SING N N 47 
HSG 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 
HSG SMILES           ACDLabs              10.04 O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO                                                                                       
HSG 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+/m0/s1 
HSG InChIKey         InChI                1.02b HEGSGKPQLMEBJL-QSLWVIQJBT                                                                                            
HSG SMILES_CANONICAL CACTVS               3.341 CCCCCCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O                                                                   
HSG SMILES           CACTVS               3.341 CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                          
HSG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O                                                                 
HSG SMILES           "OpenEye OEToolkits" 1.5.0 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 
HSG "SYSTEMATIC NAME" ACDLabs              10.04 "octyl alpha-L-altropyranoside"                               
HSG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-oxane-3,4,5-triol 
# 
