data_TRE
# 
_chem_comp.id                                    TRE 
_chem_comp.name                                  TREHALOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GLUCOPYRANOSIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-19 
_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                        342.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TRE 
_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        1F0P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TRE C1   C1   C 0 1 N N R 62.212 -0.651 22.421 -0.901 -0.581 0.708  C1   TRE 1  
TRE C2   C2   C 0 1 N N R 63.061 -0.760 21.160 -1.905 0.274  1.484  C2   TRE 2  
TRE C3   C3   C 0 1 N N S 62.270 -0.351 19.927 -1.141 1.181  2.456  C3   TRE 3  
TRE C4   C4   C 0 1 N N S 60.940 -1.089 19.881 -0.222 0.308  3.319  C4   TRE 4  
TRE C5   C5   C 0 1 N N R 60.143 -0.895 21.162 0.654  -0.548 2.403  C5   TRE 5  
TRE C6   C6   C 0 1 N N N 58.893 -1.758 21.220 1.601  -1.398 3.255  C6   TRE 6  
TRE O1   O1   O 0 1 N N N 62.111 0.720  22.768 0.001  0.271  0.001  O1   TRE 7  
TRE O2   O2   O 0 1 N N N 64.222 0.068  21.285 -2.657 1.076  0.571  O2   TRE 8  
TRE O3   O3   O 0 1 N N N 62.929 -0.699 18.704 -2.067 1.877  3.291  O3   TRE 9  
TRE O4   O4   O 0 1 N N N 60.119 -0.615 18.806 0.607  1.143  4.130  O4   TRE 10 
TRE O5   O5   O 0 1 N N N 60.951 -1.278 22.304 -0.167 -1.404 1.612  O5   TRE 11 
TRE O6   O6   O 0 1 N N N 59.213 -3.150 21.274 2.422  -2.196 2.401  O6   TRE 12 
TRE C1P  C1P  C 0 1 N N R 61.076 0.977  23.700 0.904  -0.580 -0.707 C1P  TRE 13 
TRE C2P  C2P  C 0 1 N N R 60.345 2.258  23.369 1.905  0.275  -1.486 C2P  TRE 14 
TRE C3P  C3P  C 0 1 N N S 61.094 3.519  23.833 1.140  1.180  -2.457 C3P  TRE 15 
TRE C4P  C4P  C 0 1 N N S 62.055 3.229  24.976 0.220  0.307  -3.318 C4P  TRE 16 
TRE C5P  C5P  C 0 1 N N R 61.659 2.037  25.829 -0.653 -0.550 -2.401 C5P  TRE 17 
TRE C6P  C6P  C 0 1 N N N 60.415 2.237  26.666 -1.598 -1.401 -3.252 C6P  TRE 18 
TRE O2P  O2P  O 0 1 N N N 60.033 2.330  21.992 2.657  1.079  -0.575 O2P  TRE 19 
TRE O3P  O3P  O 0 1 N N N 60.185 4.560  24.174 2.063  1.877  -3.296 O3P  TRE 20 
TRE O4P  O4P  O 0 1 N N N 63.400 3.019  24.496 -0.610 1.140  -4.129 O4P  TRE 21 
TRE O5P  O5P  O 0 1 N N N 61.459 0.860  25.043 0.169  -1.404 -1.609 O5P  TRE 22 
TRE O6P  O6P  O 0 1 N N N 60.161 1.138  27.538 -2.421 -2.198 -2.398 O6P  TRE 23 
TRE HC1  HC1  H 0 1 N N N 62.715 -1.209 23.244 -1.436 -1.211 -0.002 HC1  TRE 24 
TRE HC2  HC2  H 0 1 N N N 63.369 -1.824 21.039 -2.580 -0.372 2.044  HC2  TRE 25 
TRE HC3  HC3  H 0 1 N N N 62.152 0.754  20.008 -0.543 1.898  1.894  HC3  TRE 26 
TRE HC4  HC4  H 0 1 N N N 61.194 -2.165 19.741 -0.825 -0.336 3.957  HC4  TRE 27 
TRE HC5  HC5  H 0 1 N N N 59.852 0.181  21.180 1.238  0.099  1.750  HC5  TRE 28 
TRE HC61 1HC6 H 0 0 N N N 58.232 -1.459 22.067 1.018  -2.046 3.909  HC61 TRE 29 
TRE HC62 2HC6 H 0 0 N N N 58.203 -1.532 20.373 2.231  -0.745 3.858  HC62 TRE 30 
TRE HO2  HO2  H 0 1 N N N 64.751 0.000  20.499 -3.115 0.467  -0.023 HO2  TRE 31 
TRE HO3  HO3  H 0 1 N N N 62.434 -0.443 17.933 -2.631 2.402  2.706  HO3  TRE 32 
TRE HO4  HO4  H 0 1 N N N 59.288 -1.075 18.777 0.015  1.670  4.684  HO4  TRE 33 
TRE HO6  HO6  H 0 1 N N N 58.431 -3.689 21.310 3.002  -2.715 2.976  HO6  TRE 34 
TRE HC1P HC1P H 0 0 N N N 60.337 0.150  23.584 1.441  -1.209 0.003  HC1P TRE 35 
TRE HC2P HC2P H 0 0 N N N 59.391 2.228  23.945 2.580  -0.371 -2.046 HC2P TRE 36 
TRE HC3P HC3P H 0 0 N N N 61.710 3.867  22.972 0.543  1.898  -1.895 HC3P TRE 37 
TRE HC4P HC4P H 0 0 N N N 62.006 4.139  25.618 0.823  -0.338 -3.957 HC4P TRE 38 
TRE HC5P HC5P H 0 0 N N N 62.526 1.920  26.519 -1.238 0.096  -1.748 HC5P TRE 39 
TRE H6P1 1H6P H 0 0 N N N 60.462 3.196  27.232 -2.228 -0.749 -3.858 H6P1 TRE 40 
TRE H6P2 2H6P H 0 0 N N N 59.529 2.452  26.023 -1.015 -2.050 -3.904 H6P2 TRE 41 
TRE HO2P HO2P H 0 0 N N N 59.573 3.135  21.784 3.122  0.471  0.015  HO2P TRE 42 
TRE HO3P HO3P H 0 0 N N N 60.647 5.338  24.460 2.621  2.412  -2.715 HO3P TRE 43 
TRE HO4P HO4P H 0 0 N N N 64.000 2.837  25.209 -0.020 1.663  -4.689 HO4P TRE 44 
TRE HO6P HO6P H 0 0 N N N 59.379 1.263  28.063 -3.000 -2.717 -2.973 HO6P TRE 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 
TRE C1  C2   SING N N 1  
TRE C1  O1   SING N N 2  
TRE C1  O5   SING N N 3  
TRE C1  HC1  SING N N 4  
TRE C2  C3   SING N N 5  
TRE C2  O2   SING N N 6  
TRE C2  HC2  SING N N 7  
TRE C3  C4   SING N N 8  
TRE C3  O3   SING N N 9  
TRE C3  HC3  SING N N 10 
TRE C4  C5   SING N N 11 
TRE C4  O4   SING N N 12 
TRE C4  HC4  SING N N 13 
TRE C5  C6   SING N N 14 
TRE C5  O5   SING N N 15 
TRE C5  HC5  SING N N 16 
TRE C6  O6   SING N N 17 
TRE C6  HC61 SING N N 18 
TRE C6  HC62 SING N N 19 
TRE O1  C1P  SING N N 20 
TRE O2  HO2  SING N N 21 
TRE O3  HO3  SING N N 22 
TRE O4  HO4  SING N N 23 
TRE O6  HO6  SING N N 24 
TRE C1P C2P  SING N N 25 
TRE C1P O5P  SING N N 26 
TRE C1P HC1P SING N N 27 
TRE C2P C3P  SING N N 28 
TRE C2P O2P  SING N N 29 
TRE C2P HC2P SING N N 30 
TRE C3P C4P  SING N N 31 
TRE C3P O3P  SING N N 32 
TRE C3P HC3P SING N N 33 
TRE C4P C5P  SING N N 34 
TRE C4P O4P  SING N N 35 
TRE C4P HC4P SING N N 36 
TRE C5P C6P  SING N N 37 
TRE C5P O5P  SING N N 38 
TRE C5P HC5P SING N N 39 
TRE C6P O6P  SING N N 40 
TRE C6P H6P1 SING N N 41 
TRE C6P H6P2 SING N N 42 
TRE O2P HO2P SING N N 43 
TRE O3P HO3P SING N N 44 
TRE O4P HO4P SING N N 45 
TRE O6P HO6P SING N N 46 
# 
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 
TRE SMILES           ACDLabs              10.04 O2C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)C2CO                                                                                                
TRE InChI            InChI                1.02b InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 
TRE InChIKey         InChI                1.02b HDTRYLNUVZCQOY-LIZSDCNHBN                                                                                                                
TRE SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O                                                       
TRE SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                    
TRE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O                                               
TRE SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)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 
TRE "SYSTEMATIC NAME" ACDLabs              10.04 "alpha-D-glucopyranosyl alpha-D-glucopyranoside"                                                                         
TRE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-triol 
# 
