data_SUP
# 
_chem_comp.id                                    SUP 
_chem_comp.name                                  SUCROSE-6-PHOSHPATE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_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                     2004-08-12 
_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                     SUP 
_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        1U2T 
_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 
SUP C1     C1     C 0 1 N N R 45.417 1.574  95.361 -2.480 0.850  -0.301 C1     SUP 1  
SUP C2     C2     C 0 1 N N R 44.572 1.529  94.042 -3.283 1.114  0.975  C2     SUP 2  
SUP C3     C3     C 0 1 N N S 45.080 0.384  93.115 -3.314 -0.165 1.819  C3     SUP 3  
SUP C4     C4     C 0 1 N N S 46.544 0.686  92.772 -3.832 -1.315 0.947  C4     SUP 4  
SUP C5     C5     C 0 1 N N R 47.403 0.757  94.079 -2.987 -1.395 -0.326 C5     SUP 5  
SUP C6     C6     C 0 1 N N N 48.878 1.077  93.809 -3.474 -2.562 -1.187 C6     SUP 6  
SUP O1     O1     O 0 1 N N N 45.025 0.404  96.026 -1.156 0.443  0.049  O1     SUP 7  
SUP O2     O2     O 0 1 N N N 43.189 1.311  94.398 -2.666 2.166  1.720  O2     SUP 8  
SUP O3     O3     O 0 1 N N N 44.307 0.337  91.899 -4.181 0.020  2.940  O3     SUP 9  
SUP O4     O4     O 0 1 N N N 47.031 -0.283 91.956 -3.731 -2.545 1.667  O4     SUP 10 
SUP O5     O5     O 0 1 N N N 46.868 1.789  94.970 -3.107 -0.180 -1.062 O5     SUP 11 
SUP O6     O6     O 0 1 N N N 49.007 2.428  93.306 -2.625 -2.699 -2.328 O6     SUP 12 
SUP "C1'"  "C1'"  C 0 1 N N N 43.577 0.547  98.117 -0.956 0.603  -2.360 "C1'"  SUP 13 
SUP "C2'"  "C2'"  C 0 1 N N S 44.982 0.490  97.507 -0.298 0.880  -1.007 "C2'"  SUP 14 
SUP "C3'"  "C3'"  C 0 1 N N S 45.822 -0.678 98.016 -0.016 2.391  -0.861 "C3'"  SUP 15 
SUP "C4'"  "C4'"  C 0 1 N N S 47.186 -0.181 98.220 1.371  2.399  -0.156 "C4'"  SUP 16 
SUP "C5'"  "C5'"  C 0 1 N N R 46.776 1.107  98.772 2.027  1.143  -0.783 "C5'"  SUP 17 
SUP "C6'"  "C6'"  C 0 1 N N N 47.847 2.169  98.691 3.108  0.586  0.146  "C6'"  SUP 18 
SUP "O1'"  "O1'"  O 0 1 N N N 42.565 0.512  97.118 -1.065 -0.808 -2.556 "O1'"  SUP 19 
SUP "O2'"  "O2'"  O 0 1 N N N 45.642 1.533  98.042 0.958  0.195  -0.928 "O2'"  SUP 20 
SUP "O3'"  "O3'"  O 0 1 N N N 45.898 -1.762 97.080 -1.005 3.022  -0.045 "O3'"  SUP 21 
SUP "O4'"  "O4'"  O 0 1 N N N 47.955 -0.852 99.213 2.107  3.580  -0.480 "O4'"  SUP 22 
SUP "O6'"  "O6'"  O 0 1 N N N 47.262 3.450  98.830 3.690  -0.577 -0.444 "O6'"  SUP 23 
SUP P      P      P 0 1 N N N 48.497 4.710  98.758 4.725  -1.177 0.633  P      SUP 24 
SUP O10    O10    O 0 1 N N N 48.717 4.848  97.287 4.018  -1.432 1.908  O10    SUP 25 
SUP O11    O11    O 0 1 N N N 47.839 5.916  99.307 5.340  -2.557 0.076  O11    SUP 26 
SUP O12    O12    O 0 1 N N N 49.798 4.509  99.432 5.914  -0.121 0.880  O12    SUP 27 
SUP H1     H1     H 0 1 N N N 45.259 2.409  96.083 -2.434 1.763  -0.895 H1     SUP 28 
SUP H4     H4     H 0 1 N N N 44.676 2.491  93.488 -4.301 1.402  0.713  H4     SUP 29 
SUP H6     H6     H 0 1 N N N 44.979 -0.599 93.631 -2.308 -0.396 2.170  H6     SUP 30 
SUP H7     H7     H 0 1 N N N 46.598 1.671  92.252 -4.874 -1.131 0.684  H7     SUP 31 
SUP H5     H5     H 0 1 N N N 47.347 -0.253 94.548 -1.942 -1.554 -0.058 H5     SUP 32 
SUP H61    1H6    H 0 1 N N N 49.350 0.331  93.128 -4.496 -2.370 -1.515 H61    SUP 33 
SUP H62    2H6    H 0 1 N N N 49.515 0.903  94.708 -3.447 -3.481 -0.602 H62    SUP 34 
SUP HO2    HO2    H 0 1 N N N 42.677 1.284  93.598 -2.662 2.947  1.150  HO2    SUP 35 
SUP HO3    HO3    H 0 1 N N N 44.617 -0.361 91.334 -3.824 0.759  3.451  HO3    SUP 36 
SUP HO4    HO4    H 0 1 N N N 47.938 -0.096 91.744 -4.271 -2.448 2.464  HO4    SUP 37 
SUP HO6    HO6    H 0 1 N N N 49.921 2.626  93.139 -2.917 -3.491 -2.800 HO6    SUP 38 
SUP "H1'1" "1H1'" H 0 0 N N N 43.459 1.434  98.783 -1.950 1.051  -2.378 "H1'1" SUP 39 
SUP "H1'2" "2H1'" H 0 0 N N N 43.430 -0.260 98.872 -0.349 1.035  -3.155 "H1'2" SUP 40 
SUP "H3'"  "H3'"  H 0 1 N N N 45.346 -1.062 98.948 0.043  2.872  -1.838 "H3'"  SUP 41 
SUP "H4'"  "H4'"  H 0 1 N N N 47.834 -0.250 97.316 1.264  2.290  0.923  "H4'"  SUP 42 
SUP "H5'"  "H5'"  H 0 1 N N N 46.561 0.967  99.857 2.453  1.385  -1.757 "H5'"  SUP 43 
SUP "H6'1" "1H6'" H 0 0 N N N 48.453 2.083  97.759 3.879  1.341  0.298  "H6'1" SUP 44 
SUP "H6'2" "2H6'" H 0 0 N N N 48.664 1.998  99.431 2.662  0.323  1.105  "H6'2" SUP 45 
SUP "H1'"  "H1'"  H 0 1 N N N 41.694 0.547  97.496 -1.370 -0.941 -3.464 "H1'"  SUP 46 
SUP H3     H3     H 0 1 N N N 46.421 -2.489 97.397 -0.721 3.938  0.080  H3     SUP 47 
SUP H2     H2     H 0 1 N N N 48.839 -0.530 99.345 2.991  3.470  -0.105 H2     SUP 48 
SUP H11    H11    H 0 1 N N N 48.503 6.594  99.268 5.953  -2.882 0.749  H11    SUP 49 
SUP H12    H12    H 0 1 N N N 50.462 5.187  99.393 6.348  0.016  0.027  H12    SUP 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 
SUP C1    C2     SING N N 1  
SUP C1    O1     SING N N 2  
SUP C1    O5     SING N N 3  
SUP C1    H1     SING N N 4  
SUP C2    C3     SING N N 5  
SUP C2    O2     SING N N 6  
SUP C2    H4     SING N N 7  
SUP C3    C4     SING N N 8  
SUP C3    O3     SING N N 9  
SUP C3    H6     SING N N 10 
SUP C4    C5     SING N N 11 
SUP C4    O4     SING N N 12 
SUP C4    H7     SING N N 13 
SUP C5    C6     SING N N 14 
SUP C5    O5     SING N N 15 
SUP C5    H5     SING N N 16 
SUP C6    O6     SING N N 17 
SUP C6    H61    SING N N 18 
SUP C6    H62    SING N N 19 
SUP O1    "C2'"  SING N N 20 
SUP O2    HO2    SING N N 21 
SUP O3    HO3    SING N N 22 
SUP O4    HO4    SING N N 23 
SUP O6    HO6    SING N N 24 
SUP "C1'" "C2'"  SING N N 25 
SUP "C1'" "O1'"  SING N N 26 
SUP "C1'" "H1'1" SING N N 27 
SUP "C1'" "H1'2" SING N N 28 
SUP "C2'" "C3'"  SING N N 29 
SUP "C2'" "O2'"  SING N N 30 
SUP "C3'" "C4'"  SING N N 31 
SUP "C3'" "O3'"  SING N N 32 
SUP "C3'" "H3'"  SING N N 33 
SUP "C4'" "C5'"  SING N N 34 
SUP "C4'" "O4'"  SING N N 35 
SUP "C4'" "H4'"  SING N N 36 
SUP "C5'" "C6'"  SING N N 37 
SUP "C5'" "O2'"  SING N N 38 
SUP "C5'" "H5'"  SING N N 39 
SUP "C6'" "O6'"  SING N N 40 
SUP "C6'" "H6'1" SING N N 41 
SUP "C6'" "H6'2" SING N N 42 
SUP "O1'" "H1'"  SING N N 43 
SUP "O3'" H3     SING N N 44 
SUP "O4'" H2     SING N N 45 
SUP "O6'" P      SING N N 46 
SUP P     O10    DOUB N N 47 
SUP P     O11    SING N N 48 
SUP P     O12    SING N N 49 
SUP O11   H11    SING N N 50 
SUP O12   H12    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 
SUP SMILES           ACDLabs              10.04 O=P(O)(O)OCC2OC(OC1OC(CO)C(O)C(O)C1O)(C(O)C2O)CO                                                                                                                                 
SUP InChI            InChI                1.02b InChI=1/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1/f/h20-21H 
SUP InChIKey         InChI                1.02b PJTTXANTBQDXME-JYZUVADVDJ                                                                                                                                                        
SUP SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O                                                                                        
SUP SMILES           CACTVS               3.341 OC[CH]1O[CH](O[C]2(CO)O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                                                     
SUP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O                                                                                     
SUP SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2(C(C(C(O2)COP(=O)(O)O)O)O)CO)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 
SUP "SYSTEMATIC NAME" ACDLabs              10.04 "6-O-phosphono-beta-D-fructofuranosyl alpha-D-glucopyranoside"                                                                                               
SUP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
