data_BHE
# 
_chem_comp.id                                    BHE 
_chem_comp.name                                  "octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H38 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "H-antigen acceptor; alpha-L-Fucp-(1,2)-Beta-D-Galp-O(CH2)7CH3" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-04 
_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                        438.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BHE 
_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        2RIY 
_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 
BHE C1   C1   C 0 1 N N S -14.556 -12.501 -5.736  -2.841 -1.553 0.289  C1   BHE 1  
BHE O1   O1   O 0 1 N N N -17.332 -10.006 -5.665  0.213  0.777  0.075  O1   BHE 2  
BHE C2   C2   C 0 1 N N S -13.181 -12.250 -6.378  -3.071 -2.839 -0.510 C2   BHE 3  
BHE O2   O2   O 0 1 N N N -13.164 -12.790 -7.729  -3.870 -2.550 -1.659 O2   BHE 4  
BHE C3   C3   C 0 1 N N R -12.956 -10.727 -6.442  -1.719 -3.403 -0.955 C3   BHE 5  
BHE O3   O3   O 0 1 N N N -11.666 -10.425 -7.018  -1.919 -4.642 -1.638 O3   BHE 6  
BHE C4   C4   C 0 1 N N S -13.039 -10.109 -5.030  -0.843 -3.635 0.280  C4   BHE 7  
BHE O4   O4   O 0 1 N N N -11.995 -10.621 -4.219  -1.454 -4.615 1.122  O4   BHE 8  
BHE C5   C5   C 0 1 N N S -14.402 -10.428 -4.402  -0.698 -2.319 1.048  C5   BHE 9  
BHE O5   O5   O 0 1 N N N -14.618 -11.879 -4.435  -1.994 -1.833 1.406  O5   BHE 10 
BHE C6   C6   C 0 1 N N N -14.485 -9.944  -2.963  0.126  -2.555 2.315  C6   BHE 11 
BHE O6   O6   O 0 1 N N N -21.849 -11.415 -6.969  -0.764 5.644  -0.319 O6   BHE 12 
BHE C6B  C6B  C 0 1 N N N -13.036 -6.657  -9.178  7.540  -0.336 0.094  C6B  BHE 13 
BHE C5B  C5B  C 0 1 N N N -14.119 -7.746  -9.226  6.405  0.549  -0.425 C5B  BHE 14 
BHE C4B  C4B  C 0 1 N N N -15.393 -7.240  -8.539  5.064  0.000  0.068  C4B  BHE 15 
BHE C3B  C3B  C 0 1 N N N -16.045 -8.372  -7.726  3.929  0.885  -0.451 C3B  BHE 16 
BHE C2B  C2B  C 0 1 N N N -16.910 -7.792  -6.593  2.589  0.337  0.043  C2B  BHE 17 
BHE C1B  C1B  C 0 1 N N N -17.977 -8.797  -6.136  1.454  1.222  -0.477 C1B  BHE 18 
BHE C1A  C1A  C 0 1 N N R -17.810 -11.114 -6.402  -0.930 1.467  -0.435 C1A  BHE 19 
BHE O5A  O5A  O 0 1 N N N -19.177 -11.377 -6.038  -0.946 2.803  0.073  O5A  BHE 20 
BHE C5A  C5A  C 0 1 N N R -19.714 -12.475 -6.756  -2.040 3.593  -0.397 C5A  BHE 21 
BHE C6A  C6A  C 0 1 N N N -21.200 -12.578 -6.433  -1.938 5.004  0.186  C6A  BHE 22 
BHE C4A  C4A  C 0 1 N N R -18.969 -13.776 -6.389  -3.358 2.952  0.045  C4A  BHE 23 
BHE O4A  O4A  O 0 1 N N N -19.048 -14.070 -4.957  -3.423 2.930  1.472  O4A  BHE 24 
BHE C3A  C3A  C 0 1 N N S -17.487 -13.587 -6.778  -3.425 1.519  -0.493 C3A  BHE 25 
BHE O3A  O3A  O 0 1 N N N -16.729 -14.729 -6.371  -4.618 0.888  -0.023 O3A  BHE 26 
BHE C2A  C2A  C 0 1 N N R -16.917 -12.320 -6.118  -2.204 0.740  0.006  C2A  BHE 27 
BHE O2A  O2A  O 0 1 N N N -15.597 -12.020 -6.619  -2.218 -0.577 -0.548 O2A  BHE 28 
BHE H1   H1   H 0 1 N N N -14.709 -13.580 -5.589  -3.797 -1.170 0.645  H1   BHE 29 
BHE H2   H2   H 0 1 N N N -12.392 -12.737 -5.786  -3.583 -3.569 0.116  H2   BHE 30 
BHE HO2  HO2  H 0 1 N N N -13.160 -12.076 -8.356  -4.741 -2.184 -1.450 HO2  BHE 31 
BHE H3   H3   H 0 1 N N N -13.745 -10.296 -7.076  -1.230 -2.693 -1.623 H3   BHE 32 
BHE HO3  HO3  H 0 1 N N N -11.748 -10.359 -7.962  -2.472 -4.570 -2.429 HO3  BHE 33 
BHE H4   H4   H 0 1 N N N -12.928 -9.017  -5.105  0.141  -3.986 -0.032 H4   BHE 34 
BHE HO4  HO4  H 0 1 N N N -11.212 -10.736 -4.745  -0.952 -4.812 1.924  HO4  BHE 35 
BHE H5   H5   H 0 1 N N N -15.177 -9.906  -4.983  -0.196 -1.584 0.419  H5   BHE 36 
BHE H6   H6   H 0 1 N N N -14.505 -10.810 -2.285  1.074  -3.023 2.050  H6   BHE 37 
BHE H6A  H6A  H 0 1 N N N -13.608 -9.320  -2.735  0.316  -1.602 2.809  H6A  BHE 38 
BHE H6B  H6B  H 0 1 N N N -15.402 -9.352  -2.828  -0.426 -3.210 2.990  H6B  BHE 39 
BHE HO6  HO6  H 0 1 N N N -21.992 -10.783 -6.274  -0.635 6.544  0.010  HO6  BHE 40 
BHE H6BA H6BA H 0 0 N N N -13.415 -5.742  -9.656  7.405  -1.353 -0.274 H6BA BHE 41 
BHE C19  C19  C 0 1 N N N -11.783 -7.147  -9.927  8.880  0.212  -0.400 C19  BHE 42 
BHE H6BB H6BB H 0 0 N N N -12.777 -6.443  -8.131  7.528  -0.340 1.184  H6BB BHE 43 
BHE H5B  H5B  H 0 1 N N N -14.343 -7.992  -10.274 6.539  1.566  -0.057 H5B  BHE 44 
BHE H5BA H5BA H 0 0 N N N -13.756 -8.644  -8.704  6.417  0.552  -1.515 H5BA BHE 45 
BHE H4B  H4B  H 0 1 N N N -15.135 -6.411  -7.863  4.930  -1.017 -0.300 H4B  BHE 46 
BHE H4BA H4BA H 0 0 N N N -16.102 -6.895  -9.306  5.053  -0.003 1.158  H4BA BHE 47 
BHE H3B  H3B  H 0 1 N N N -16.680 -8.975  -8.392  4.064  1.902  -0.083 H3B  BHE 48 
BHE H3BA H3BA H 0 0 N N N -15.253 -8.997  -7.286  3.941  0.889  -1.541 H3BA BHE 49 
BHE H2B  H2B  H 0 1 N N N -16.261 -7.549  -5.739  2.454  -0.680 -0.325 H2B  BHE 50 
BHE H2BA H2BA H 0 0 N N N -17.418 -6.891  -6.969  2.577  0.333  1.133  H2BA BHE 51 
BHE H1B  H1B  H 0 1 N N N -18.638 -9.040  -6.981  1.412  1.158  -1.564 H1B  BHE 52 
BHE H1BA H1BA H 0 0 N N N -18.570 -8.357  -5.321  1.633  2.255  -0.180 H1BA BHE 53 
BHE H1A  H1A  H 0 1 N N N -17.779 -10.902 -7.481  -0.884 1.492  -1.523 H1A  BHE 54 
BHE H5A  H5A  H 0 1 N N N -19.586 -12.321 -7.838  -2.008 3.646  -1.485 H5A  BHE 55 
BHE H6AA H6AA H 0 0 N N N -21.346 -12.622 -5.344  -1.880 4.944  1.273  H6AA BHE 56 
BHE H6AB H6AB H 0 0 N N N -21.625 -13.491 -6.875  -2.818 5.580  -0.100 H6AB BHE 57 
BHE H4A  H4A  H 0 1 N N N -19.434 -14.616 -6.926  -4.194 3.529  -0.349 H4A  BHE 58 
BHE HO4A HO4A H 0 0 N N N -19.065 -15.011 -4.827  -3.380 3.805  1.882  HO4A BHE 59 
BHE H3A  H3A  H 0 1 N N N -17.420 -13.477 -7.870  -3.427 1.538  -1.582 H3A  BHE 60 
BHE HO3A HO3A H 0 0 N N N -16.561 -15.283 -7.124  -5.432 1.333  -0.297 HO3A BHE 61 
BHE H2A  H2A  H 0 1 N N N -16.871 -12.515 -5.036  -2.230 0.679  1.094  H2A  BHE 62 
BHE H34  H34  H 0 1 N N N -11.015 -7.447  -9.199  8.892  0.215  -1.490 H34  BHE 63 
BHE H35  H35  H 0 1 N N N -12.047 -8.008  -10.558 9.015  1.229  -0.032 H35  BHE 64 
BHE C20  C20  C 0 1 N N N -11.236 -6.011  -10.811 10.016 -0.673 0.120  C20  BHE 65 
BHE H36  H36  H 0 1 N N N -11.106 -5.103  -10.203 10.004 -0.676 1.210  H36  BHE 66 
BHE H37  H37  H 0 1 N N N -10.266 -6.311  -11.235 9.881  -1.690 -0.248 H37  BHE 67 
BHE H38  H38  H 0 1 N N N -11.946 -5.807  -11.626 10.970 -0.282 -0.232 H38  BHE 68 
# 
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 
BHE C1  C2   SING N N 1  
BHE C1  O5   SING N N 2  
BHE C1  O2A  SING N N 3  
BHE C1  H1   SING N N 4  
BHE O1  C1B  SING N N 5  
BHE O1  C1A  SING N N 6  
BHE C2  O2   SING N N 7  
BHE C2  C3   SING N N 8  
BHE C2  H2   SING N N 9  
BHE O2  HO2  SING N N 10 
BHE C3  O3   SING N N 11 
BHE C3  C4   SING N N 12 
BHE C3  H3   SING N N 13 
BHE O3  HO3  SING N N 14 
BHE C4  O4   SING N N 15 
BHE C4  C5   SING N N 16 
BHE C4  H4   SING N N 17 
BHE O4  HO4  SING N N 18 
BHE C5  O5   SING N N 19 
BHE C5  C6   SING N N 20 
BHE C5  H5   SING N N 21 
BHE C6  H6   SING N N 22 
BHE C6  H6A  SING N N 23 
BHE C6  H6B  SING N N 24 
BHE O6  C6A  SING N N 25 
BHE O6  HO6  SING N N 26 
BHE C6B C5B  SING N N 27 
BHE C6B H6BA SING N N 28 
BHE C6B C19  SING N N 29 
BHE C6B H6BB SING N N 30 
BHE C5B C4B  SING N N 31 
BHE C5B H5B  SING N N 32 
BHE C5B H5BA SING N N 33 
BHE C4B C3B  SING N N 34 
BHE C4B H4B  SING N N 35 
BHE C4B H4BA SING N N 36 
BHE C3B C2B  SING N N 37 
BHE C3B H3B  SING N N 38 
BHE C3B H3BA SING N N 39 
BHE C2B C1B  SING N N 40 
BHE C2B H2B  SING N N 41 
BHE C2B H2BA SING N N 42 
BHE C1B H1B  SING N N 43 
BHE C1B H1BA SING N N 44 
BHE C1A O5A  SING N N 45 
BHE C1A C2A  SING N N 46 
BHE C1A H1A  SING N N 47 
BHE O5A C5A  SING N N 48 
BHE C5A C6A  SING N N 49 
BHE C5A C4A  SING N N 50 
BHE C5A H5A  SING N N 51 
BHE C6A H6AA SING N N 52 
BHE C6A H6AB SING N N 53 
BHE C4A O4A  SING N N 54 
BHE C4A C3A  SING N N 55 
BHE C4A H4A  SING N N 56 
BHE O4A HO4A SING N N 57 
BHE C3A O3A  SING N N 58 
BHE C3A C2A  SING N N 59 
BHE C3A H3A  SING N N 60 
BHE O3A HO3A SING N N 61 
BHE C2A O2A  SING N N 62 
BHE C2A H2A  SING N N 63 
BHE C19 H34  SING N N 64 
BHE C19 H35  SING N N 65 
BHE C19 C20  SING N N 66 
BHE C20 H36  SING N N 67 
BHE C20 H37  SING N N 68 
BHE C20 H38  SING N N 69 
# 
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 
BHE SMILES           ACDLabs              10.04 O(CCCCCCCC)C2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO                                                                                                                              
BHE InChI            InChI                1.02b InChI=1/C20H38O10/c1-3-4-5-6-7-8-9-27-20-18(16(25)14(23)12(10-21)29-20)30-19-17(26)15(24)13(22)11(2)28-19/h11-26H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20+/m0/s1 
BHE InChIKey         InChI                1.02b GTTDTLMUWQMDNA-ARNYJBIMBD                                                                                                                                                     
BHE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O                                                                                  
BHE SMILES           CACTVS               3.341 CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O                                                                                                  
BHE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O                                                                                
BHE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)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 
BHE "SYSTEMATIC NAME" ACDLabs              10.04 "octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside"                                                
BHE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxy-oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol 
# 
