data_T6P
# 
_chem_comp.id                                    T6P 
_chem_comp.name                                  TREHALOSE-6-PHOSPHATE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H23 O14 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-20 
_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                        422.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T6P 
_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        1BYK 
_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 
T6P C1   C1   C 0 1 N N S 27.022 -11.614 27.615 -0.339 0.263  2.021  C1   T6P 1  
T6P C2   C2   C 0 1 N N R 27.121 -12.545 28.824 -0.029 -0.816 3.060  C2   T6P 2  
T6P C3   C3   C 0 1 N N S 26.315 -13.781 28.480 1.302  -0.485 3.743  C3   T6P 3  
T6P C4   C4   C 0 1 N N S 24.904 -13.257 28.335 2.371  -0.294 2.661  C4   T6P 4  
T6P C5   C5   C 0 1 N N R 24.838 -12.234 27.181 1.881  0.746  1.653  C5   T6P 5  
T6P C6   C6   C 0 1 N N N 23.490 -11.650 26.961 2.957  0.969  0.588  C6   T6P 6  
T6P O1   O1   O 0 1 N N N 27.752 -10.436 27.628 -1.595 -0.021 1.401  O1   T6P 7  
T6P O2   O2   O 0 1 N N N 28.433 -12.856 29.142 -1.073 -0.852 4.036  O2   T6P 8  
T6P O3   O3   O 0 1 N N N 26.365 -14.691 29.528 1.677  -1.558 4.609  O3   T6P 9  
T6P O4   O4   O 0 1 N N N 24.040 -14.271 28.010 3.585  0.158  3.264  O4   T6P 10 
T6P O5   O5   O 0 1 N N N 25.704 -11.155 27.361 0.684  0.286  1.028  O5   T6P 11 
T6P O6   O6   O 0 1 N N N 23.622 -10.690 25.927 2.552  2.027  -0.283 O6   T6P 12 
T6P C1P  C1P  C 0 1 N N R 28.302 -10.490 26.291 -1.933 1.119  0.610  C1P  T6P 13 
T6P C2P  C2P  C 0 1 N N R 28.604 -10.984 24.852 -3.420 1.068  0.253  C2P  T6P 14 
T6P C3P  C3P  C 0 1 N N S 29.994 -11.587 24.798 -3.707 -0.226 -0.513 C3P  T6P 15 
T6P C4P  C4P  C 0 1 N N S 30.937 -10.447 25.107 -2.747 -0.311 -1.705 C4P  T6P 16 
T6P C5P  C5P  C 0 1 N N R 30.552 -9.872  26.518 -1.310 -0.156 -1.201 C5P  T6P 17 
T6P C6P  C6P  C 0 1 N N N 31.372 -8.677  26.924 -0.343 -0.272 -2.381 C6P  T6P 18 
T6P O2P  O2P  O 0 1 N N N 27.668 -11.945 24.490 -4.201 1.097  1.450  O2P  T6P 19 
T6P O3P  O3P  O 0 1 N N N 30.222 -12.063 23.514 -5.056 -0.221 -0.983 O3P  T6P 20 
T6P O4P  O4P  O 0 1 N N N 32.253 -10.886 25.093 -2.893 -1.578 -2.350 O4P  T6P 21 
T6P O5P  O5P  O 0 1 N N N 29.200 -9.438  26.458 -1.151 1.118  -0.582 O5P  T6P 22 
T6P O6P  O6P  O 0 1 N N N 30.870 -7.572  26.224 1.001  -0.253 -1.898 O6P  T6P 23 
T6P P    P    P 0 1 N N N 31.007 -6.148  26.805 1.960  -0.262 -3.192 P    T6P 24 
T6P O7P  O7P  O 0 1 N N N 31.353 -5.230  25.597 3.494  -0.134 -2.723 O7P  T6P 25 
T6P O8P  O8P  O 0 1 N N N 32.144 -6.245  27.848 1.758  -1.640 -4.000 O8P  T6P 26 
T6P O9P  O9P  O 0 1 N N N 29.621 -5.863  27.416 1.615  0.879  -4.069 O9P  T6P 27 
T6P HC1  HC1  H 0 1 N N N 27.438 -12.310 26.849 -0.389 1.235  2.512  HC1  T6P 28 
T6P HC2  HC2  H 0 1 N N N 26.715 -12.046 29.735 0.043  -1.785 2.568  HC2  T6P 29 
T6P HC3  HC3  H 0 1 N N N 26.690 -14.302 27.568 1.198  0.432  4.322  HC3  T6P 30 
T6P HC4  HC4  H 0 1 N N N 24.619 -12.793 29.308 2.548  -1.242 2.152  HC4  T6P 31 
T6P HC5  HC5  H 0 1 N N N 25.134 -12.845 26.296 1.682  1.685  2.169  HC5  T6P 32 
T6P HC61 1HC6 H 0 0 N N N 22.708 -12.416 26.751 3.092  0.055  0.011  HC61 T6P 33 
T6P HC62 2HC6 H 0 0 N N N 23.034 -11.234 27.890 3.897  1.237  1.072  HC62 T6P 34 
T6P HO2  HO2  H 0 1 N N N 28.494 -13.434 29.893 -1.891 -1.057 3.563  HO2  T6P 35 
T6P HO3  HO3  H 0 1 N N N 25.859 -15.466 29.312 0.970  -1.649 5.263  HO3  T6P 36 
T6P HO4  HO4  H 0 1 N N N 23.153 -13.941 27.918 3.854  -0.522 3.896  HO4  T6P 37 
T6P HO6  HO6  H 0 1 N N N 22.759 -10.316 25.786 3.256  2.135  -0.937 HO6  T6P 38 
T6P HC1P HC1P H 0 0 N N N 27.538 -11.278 26.097 -1.728 2.027  1.177  HC1P T6P 39 
T6P HC2P HC2P H 0 0 N N N 28.549 -10.122 24.146 -3.676 1.925  -0.369 HC2P T6P 40 
T6P HC3P HC3P H 0 0 N N N 30.128 -12.431 25.513 -3.551 -1.082 0.142  HC3P T6P 41 
T6P HC4P HC4P H 0 0 N N N 30.846 -9.649  24.333 -2.973 0.486  -2.413 HC4P T6P 42 
T6P HC5P HC5P H 0 0 N N N 30.730 -10.684 27.260 -1.094 -0.940 -0.476 HC5P T6P 43 
T6P H6P1 1H6P H 0 0 N N N 31.397 -8.519  28.027 -0.526 -1.208 -2.909 H6P1 T6P 44 
T6P H6P2 2H6P H 0 0 N N N 32.466 -8.827  26.774 -0.497 0.564  -3.061 H6P2 T6P 45 
T6P HO2P HO2P H 0 0 N N N 27.853 -12.247 23.608 -3.990 1.926  1.900  HO2P T6P 46 
T6P HO3P HO3P H 0 0 N N N 31.093 -12.440 23.480 -5.624 -0.166 -0.202 HO3P T6P 47 
T6P HO4P HO4P H 0 0 N N N 32.845 -10.169 25.287 -3.810 -1.634 -2.651 HO4P T6P 48 
T6P HOP7 7HOP H 0 0 N N N 31.437 -4.353  25.954 4.034  -0.143 -3.526 HOP7 T6P 49 
T6P HOP8 8HOP H 0 0 N N N 32.228 -5.368  28.205 1.992  -2.356 -3.393 HOP8 T6P 50 
# 
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 
T6P C1  C2   SING N N 1  
T6P C1  O1   SING N N 2  
T6P C1  O5   SING N N 3  
T6P C1  HC1  SING N N 4  
T6P C2  C3   SING N N 5  
T6P C2  O2   SING N N 6  
T6P C2  HC2  SING N N 7  
T6P C3  C4   SING N N 8  
T6P C3  O3   SING N N 9  
T6P C3  HC3  SING N N 10 
T6P C4  C5   SING N N 11 
T6P C4  O4   SING N N 12 
T6P C4  HC4  SING N N 13 
T6P C5  C6   SING N N 14 
T6P C5  O5   SING N N 15 
T6P C5  HC5  SING N N 16 
T6P C6  O6   SING N N 17 
T6P C6  HC61 SING N N 18 
T6P C6  HC62 SING N N 19 
T6P O1  C1P  SING N N 20 
T6P O2  HO2  SING N N 21 
T6P O3  HO3  SING N N 22 
T6P O4  HO4  SING N N 23 
T6P O6  HO6  SING N N 24 
T6P C1P C2P  SING N N 25 
T6P C1P O5P  SING N N 26 
T6P C1P HC1P SING N N 27 
T6P C2P C3P  SING N N 28 
T6P C2P O2P  SING N N 29 
T6P C2P HC2P SING N N 30 
T6P C3P C4P  SING N N 31 
T6P C3P O3P  SING N N 32 
T6P C3P HC3P SING N N 33 
T6P C4P C5P  SING N N 34 
T6P C4P O4P  SING N N 35 
T6P C4P HC4P SING N N 36 
T6P C5P C6P  SING N N 37 
T6P C5P O5P  SING N N 38 
T6P C5P HC5P SING N N 39 
T6P C6P O6P  SING N N 40 
T6P C6P H6P1 SING N N 41 
T6P C6P H6P2 SING N N 42 
T6P O2P HO2P SING N N 43 
T6P O3P HO3P SING N N 44 
T6P O4P HO4P SING N N 45 
T6P O6P P    SING N N 46 
T6P P   O7P  SING N N 47 
T6P P   O8P  SING N N 48 
T6P P   O9P  DOUB N N 49 
T6P O7P HOP7 SING N N 50 
T6P O8P HOP8 SING N N 51 
# 
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 
T6P SMILES           ACDLabs              10.04 O=P(O)(O)OCC2OC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C2O                                                                                                                              
T6P InChI            InChI                1.02b InChI=1/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12?/m1/s1/f/h20-21H 
T6P InChIKey         InChI                1.02b LABSPYBHMPDTEL-ZTXJJDOBDG                                                                                                                                                     
T6P SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O                                                                                
T6P SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                                              
T6P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O                                                                               
T6P SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)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 
T6P "SYSTEMATIC NAME" ACDLabs              10.04 "beta-D-glucopyranosyl 6-O-phosphono-alpha-D-glucopyranoside"                                                                               
T6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]methyl dihydrogen phosphate" 
# 
