data_EBG
# 
_chem_comp.id                                    EBG 
_chem_comp.name                                  2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN-3,4,5-TRIOL 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C10 H18 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-11-28 
_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                        250.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EBG 
_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        1J12 
_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 
EBG C1   C1   C 0 1 N N S 23.176 59.759 38.278 -0.892 1.115  -0.687 C1   EBG 1  
EBG O1   O1   O 0 1 N N N 24.256 60.060 39.123 -1.171 0.087  0.265  O1   EBG 2  
EBG C2   C2   C 0 1 N N R 22.737 60.962 37.460 -1.330 0.650  -2.078 C2   EBG 3  
EBG O2   O2   O 0 1 N N N 23.865 61.585 36.863 -2.737 0.400  -2.077 O2   EBG 4  
EBG C3   C3   C 0 1 N N S 22.014 61.946 38.387 -0.579 -0.637 -2.434 C3   EBG 5  
EBG O3   O3   O 0 1 N N N 21.549 63.068 37.650 -0.866 -1.001 -3.785 O3   EBG 6  
EBG C4   C4   C 0 1 N N S 20.840 61.257 39.073 0.924  -0.386 -2.273 C4   EBG 7  
EBG O4   O4   O 0 1 N N N 20.279 62.150 40.018 1.635  -1.612 -2.456 O4   EBG 8  
EBG C5   C5   C 0 1 N N R 21.264 59.966 39.793 1.192  0.155  -0.867 C5   EBG 9  
EBG O5   O5   O 0 1 N N N 22.063 59.122 38.921 0.506  1.393  -0.689 O5   EBG 10 
EBG C6   C6   C 0 1 N N N 20.085 59.128 40.242 2.695  0.375  -0.685 C6   EBG 11 
EBG O6   O6   O 0 1 N N N 19.384 58.593 39.124 2.946  0.878  0.628  O6   EBG 12 
EBG C7   C7   C 0 1 N N N 25.330 59.157 39.147 -0.749 0.579  1.538  C7   EBG 13 
EBG C8   C8   C 0 1 N N N 25.329 58.358 40.458 -1.021 -0.478 2.610  C8   EBG 14 
EBG C9   C9   C 0 1 N N S 25.400 59.272 41.719 -0.569 0.048  3.973  C9   EBG 15 
EBG C10  C10  C 0 1 N N N 26.294 60.497 41.476 -0.726 -0.876 5.182  C10  EBG 16 
EBG O9   O9   O 0 1 N N N 24.077 59.687 42.101 0.547  -0.589 4.596  O9   EBG 17 
EBG H1   H1   H 0 1 N N N 23.580 58.990 37.578 -1.440 2.018  -0.417 H1   EBG 18 
EBG H2   H2   H 0 1 N N N 22.048 60.636 36.645 -1.098 1.423  -2.811 H2   EBG 19 
EBG HO2  HO2  H 0 1 N N N 23.590 62.337 36.351 -3.169 1.233  -1.842 HO2  EBG 20 
EBG H3   H3   H 0 1 N N N 22.734 62.296 39.162 -0.891 -1.439 -1.764 H3   EBG 21 
EBG HO3  HO3  H 0 1 N N N 21.101 63.677 38.224 -1.822 -1.136 -3.841 HO3  EBG 22 
EBG H4   H4   H 0 1 N N N 20.097 60.979 38.289 1.253  0.340  -3.015 H4   EBG 23 
EBG HO4  HO4  H 0 1 N N N 19.547 61.720 40.445 1.433  -1.921 -3.350 HO4  EBG 24 
EBG H5   H5   H 0 1 N N N 21.844 60.305 40.682 0.838  -0.563 -0.128 H5   EBG 25 
EBG H61  1H6  H 0 1 N N N 20.396 58.327 40.953 3.049  1.094  -1.423 H61  EBG 26 
EBG H62  2H6  H 0 1 N N N 19.406 59.700 40.917 3.219  -0.570 -0.818 H62  EBG 27 
EBG HO6  HO6  H 0 1 N N N 18.644 58.067 39.405 3.903  1.003  0.701  HO6  EBG 28 
EBG H71  1H7  H 0 1 N N N 25.331 58.489 38.254 0.317  0.799  1.508  H71  EBG 29 
EBG H72  2H7  H 0 1 N N N 26.305 59.667 38.973 -1.300 1.488  1.778  H72  EBG 30 
EBG H81  1H8  H 0 1 N N N 24.450 57.673 40.508 -2.088 -0.698 2.640  H81  EBG 31 
EBG H82  2H8  H 0 1 N N N 26.147 57.601 40.465 -0.469 -1.387 2.370  H82  EBG 32 
EBG H9   H9   H 0 1 N N N 25.853 58.680 42.548 -0.697 1.118  4.133  H9   EBG 33 
EBG H101 1H10 H 0 0 N N N 27.213 61.101 41.657 -0.957 -0.419 6.144  H101 EBG 34 
EBG H102 2H10 H 0 0 N N N 26.981 61.109 40.847 -1.151 -1.865 5.013  H102 EBG 35 
# 
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 
EBG C1  O1   SING N N 1  
EBG C1  C2   SING N N 2  
EBG C1  O5   SING N N 3  
EBG C1  H1   SING N N 4  
EBG O1  C7   SING N N 5  
EBG C2  O2   SING N N 6  
EBG C2  C3   SING N N 7  
EBG C2  H2   SING N N 8  
EBG O2  HO2  SING N N 9  
EBG C3  O3   SING N N 10 
EBG C3  C4   SING N N 11 
EBG C3  H3   SING N N 12 
EBG O3  HO3  SING N N 13 
EBG C4  O4   SING N N 14 
EBG C4  C5   SING N N 15 
EBG C4  H4   SING N N 16 
EBG O4  HO4  SING N N 17 
EBG C5  O5   SING N N 18 
EBG C5  C6   SING N N 19 
EBG C5  H5   SING N N 20 
EBG C6  O6   SING N N 21 
EBG C6  H61  SING N N 22 
EBG C6  H62  SING N N 23 
EBG O6  HO6  SING N N 24 
EBG C7  C8   SING N N 25 
EBG C7  H71  SING N N 26 
EBG C7  H72  SING N N 27 
EBG C8  C9   SING N N 28 
EBG C8  H81  SING N N 29 
EBG C8  H82  SING N N 30 
EBG C9  C10  SING N N 31 
EBG C9  O9   SING N N 32 
EBG C9  H9   SING N N 33 
EBG C10 O9   SING N N 34 
EBG C10 H101 SING N N 35 
EBG C10 H102 SING N N 36 
# 
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 
EBG SMILES           ACDLabs              10.04 O(CCC1OC1)C2OC(C(O)C(O)C2O)CO                                                                          
EBG InChI            InChI                1.02b InChI=1/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1 
EBG InChIKey         InChI                1.02b RZSIARIQGABJJE-DLXYEPTOBN                                                                              
EBG SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](OCC[C@H]2CO2)[C@H](O)[C@@H](O)[C@@H]1O                                                  
EBG SMILES           CACTVS               3.341 OC[CH]1O[CH](OCC[CH]2CO2)[CH](O)[CH](O)[CH]1O                                                          
EBG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H](O1)CCO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O                                            
EBG SMILES           "OpenEye OEToolkits" 1.5.0 C1C(O1)CCOC2C(C(C(C(O2)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 
EBG "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(2S)-oxiran-2-yl]ethyl alpha-D-glucopyranoside"                                
EBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S)-oxiran-2-yl]ethoxy]oxane-3,4,5-triol 
# 
