data_SUP
#

_chem_comp.id                                   SUP
_chem_comp.name                                 SUCROSE-6-PHOSHPATE
_chem_comp.type                                 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                   2020-07-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_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               "GLC F6P"
_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_comp_id
_chem_comp_atom.pdbx_residue_numbering
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_polymer_type
_chem_comp_atom.pdbx_component_id
_chem_comp_atom.pdbx_ordinal
SUP  C1      C1   C  0  1  N  N  R  45.417   1.574  95.361  -2.212   0.035  -1.134  GLC  1  C1    polymer  1   1  
SUP  C2      C2   C  0  1  N  N  R  44.572   1.529  94.042  -3.642  -0.507  -1.061  GLC  1  C2    polymer  1   2  
SUP  C3      C3   C  0  1  N  N  S  45.080   0.384  93.115  -3.866  -1.151   0.311  GLC  1  C3    polymer  1   3  
SUP  C4      C4   C  0  1  N  N  S  46.544   0.686  92.772  -2.818  -2.247   0.526  GLC  1  C4    polymer  1   4  
SUP  C5      C5   C  0  1  N  N  R  47.403   0.757  94.079  -1.419  -1.638   0.391  GLC  1  C5    polymer  1   5  
SUP  C6      C6   C  0  1  N  N  N  48.878   1.077  93.809  -0.367  -2.737   0.545  GLC  1  C6    polymer  1   6  
SUP  O2      O2   O  0  1  N  N  N  43.189   1.311  94.398  -4.569   0.565  -1.242  GLC  1  O2    polymer  1   7  
SUP  O3      O3   O  0  1  N  N  N  44.307   0.337  91.899  -5.174  -1.725   0.361  GLC  1  O3    polymer  1   8  
SUP  O4      O4   O  0  1  N  N  N  47.031  -0.283  91.956  -2.971  -2.806   1.832  GLC  1  O4    polymer  1   9  
SUP  O5      O5   O  0  1  N  N  N  46.868   1.789  94.970  -1.288  -1.029  -0.895  GLC  1  O5    polymer  1  10  
SUP  O6      O6   O  0  1  N  N  N  49.007   2.428  93.306   0.937  -2.152   0.537  GLC  1  O6    polymer  1  11  
SUP  "O1'"   O7   O  0  1  N  N  N  42.565   0.512  97.118  -0.933   1.795  -2.721  F6P  2  O1    polymer  1  12  
SUP  "C1'"   C7   C  0  1  N  N  N  43.577   0.547  98.117  -0.935   2.659  -1.582  F6P  2  C1    polymer  1  13  
SUP  "C2'"   C8   C  0  1  N  N  S  44.982   0.490  97.507  -0.844   1.820  -0.306  F6P  2  C2    polymer  1  14  
SUP  O1      O1   O  0  1  N  N  N  45.025   0.404  96.026  -2.037   1.051  -0.144  F6P  2  O2    polymer  1  15  
SUP  "C3'"   C9   C  0  1  N  N  S  45.822  -0.678  98.016  -0.645   2.741   0.913  F6P  2  C3    polymer  1  16  
SUP  "O3'"   O9   O  0  1  N  N  N  45.898  -1.762  97.080  -1.670   2.517   1.882  F6P  2  O3    polymer  1  17  
SUP  "C4'"   C10  C  0  1  N  N  S  47.186  -0.181  98.220   0.736   2.328   1.480  F6P  2  C4    polymer  1  18  
SUP  "O4'"   O10  O  0  1  N  N  N  47.955  -0.852  99.213   1.485   3.476   1.884  F6P  2  O4    polymer  1  19  
SUP  "C5'"   C11  C  0  1  N  N  R  46.776   1.107  98.772   1.395   1.640   0.258  F6P  2  C5    polymer  1  20  
SUP  "O2'"   O8   O  0  1  N  N  N  45.642   1.533  98.042   0.296   0.947  -0.376  F6P  2  O5    polymer  1  21  
SUP  "C6'"   C12  C  0  1  N  N  N  47.847   2.169  98.691   2.468   0.648   0.712  F6P  2  C6    polymer  1  22  
SUP  "O6'"   O11  O  0  1  N  N  N  47.262   3.450  98.830   3.139   0.114  -0.431  F6P  2  O6    polymer  1  23  
SUP  P       P1   P  0  1  N  N  N  48.497   4.710  98.758   4.330  -0.964  -0.325  F6P  2  P     polymer  1  24  
SUP  O10     O12  O  0  1  N  N  N  48.717   4.848  97.287   3.868  -2.135   0.453  F6P  2  O1P   polymer  1  25  
SUP  O11     O13  O  0  1  N  N  N  47.839   5.916  99.307   4.759  -1.437  -1.803  F6P  2  O2P   polymer  1  26  
SUP  O12     O14  O  0  1  N  N  N  49.798   4.509  99.432   5.595  -0.294   0.412  F6P  2  O3P   polymer  1  27  
SUP  H1      H1   H  0  1  N  N  N  45.086   2.452  95.935  -2.033   0.457  -2.123  GLC  1  H1    polymer  1  28  
SUP  H4      H2   H  0  1  N  N  N  44.686   2.489  93.516  -3.789  -1.253  -1.842  GLC  1  H2    polymer  1  29  
SUP  H6      H3   H  0  1  N  N  N  45.019  -0.573  93.655  -3.768  -0.395   1.089  GLC  1  H3    polymer  1  30  
SUP  H7      H4   H  0  1  N  N  N  46.589   1.670  92.282  -2.949  -3.028  -0.223  GLC  1  H4    polymer  1  31  
SUP  H5      H5   H  0  1  N  N  N  47.345  -0.221  94.579  -1.275  -0.885   1.166  GLC  1  H5    polymer  1  32  
SUP  H61     H6   H  0  1  N  N  N  49.449   0.980  94.744  -0.524  -3.261   1.488  GLC  1  H61   polymer  1  33  
SUP  H62     H7   H  0  1  N  N  N  49.273   0.371  93.064  -0.454  -3.442  -0.281  GLC  1  H62   polymer  1  34  
SUP  HO2     H8   H  0  1  N  N  N  42.660   1.281  93.610  -4.481   1.022  -2.090  GLC  1  HO2   polymer  1  35  
SUP  HO3     H9   H  0  1  N  N  N  44.629  -0.365  91.346  -5.889  -1.088   0.226  GLC  1  HO3   polymer  1  36  
SUP  HO4     H10  H  0  1  N  N  N  47.938  -0.094  91.745  -3.838  -3.206   1.989  GLC  1  HO4   polymer  1  37  
SUP  HO6     H11  H  0  1  N  N  N  49.923   2.619  93.141   1.656  -2.793   0.630  GLC  1  HO6   polymer  1  38  
SUP  "H1'"   H19  H  0  1  N  N  N  41.710   0.549  97.531  -0.989   2.260  -3.567  F6P  2  HO1   polymer  1  39  
SUP  "H1'2"  H13  H  0  1  N  N  N  43.445  -0.315  98.788  -0.080   3.333  -1.636  F6P  2  H11   polymer  1  40  
SUP  "H1'1"  H12  H  0  1  N  N  N  43.477   1.479  98.693  -1.857   3.241  -1.569  F6P  2  H12   polymer  1  41  
SUP  "H3'"   H14  H  0  1  N  N  N  45.406  -1.028  98.972  -0.635   3.787   0.604  F6P  2  H3    polymer  1  42  
SUP  H3      H20  H  0  1  N  N  N  46.430  -2.459  97.445  -1.594   3.071   2.671  F6P  2  HO3   polymer  1  43  
SUP  "H4'"   H15  H  0  1  N  N  N  47.728  -0.068  97.270   0.623   1.628   2.307  F6P  2  H4    polymer  1  44  
SUP  H2      H21  H  0  1  N  N  N  48.817  -0.457  99.267   2.358   3.268   2.246  F6P  2  HO4   polymer  1  45  
SUP  "H5'"   H16  H  0  1  N  N  N  46.504   0.972  99.829   1.819   2.382  -0.419  F6P  2  H5    polymer  1  46  
SUP  "H6'1"  H17  H  0  1  N  N  N  48.579   2.012  99.497   3.188   1.159   1.351  F6P  2  H61   polymer  1  47  
SUP  "H6'2"  H18  H  0  1  N  N  N  48.354   2.103  97.717   2.000  -0.163   1.270  F6P  2  H62   polymer  1  48  
SUP  H11     H22  H  0  1  N  N  N  47.688   6.541  98.608   5.473  -2.088  -1.816  F6P  2  HOP2  polymer  1  49  
SUP  H12     H23  H  0  1  N  N  N  50.494   4.511  98.785   5.951   0.481  -0.044  F6P  2  HOP3  polymer  1  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  C2     C3      SING  N  N   4  
SUP  C2     O2      SING  N  N   5  
SUP  C3     C4      SING  N  N   6  
SUP  C3     O3      SING  N  N   7  
SUP  C4     O4      SING  N  N   8  
SUP  C4     C5      SING  N  N   9  
SUP  C5     O5      SING  N  N  10  
SUP  C5     C6      SING  N  N  11  
SUP  C6     O6      SING  N  N  12  
SUP  O1     "C2'"   SING  N  N  13  
SUP  "C1'"  "O1'"   SING  N  N  14  
SUP  "C1'"  "C2'"   SING  N  N  15  
SUP  "C2'"  "C3'"   SING  N  N  16  
SUP  "C2'"  "O2'"   SING  N  N  17  
SUP  "C3'"  "O3'"   SING  N  N  18  
SUP  "C3'"  "C4'"   SING  N  N  19  
SUP  "C4'"  "O4'"   SING  N  N  20  
SUP  "C4'"  "C5'"   SING  N  N  21  
SUP  "C5'"  "O2'"   SING  N  N  22  
SUP  "C5'"  "C6'"   SING  N  N  23  
SUP  "C6'"  "O6'"   SING  N  N  24  
SUP  "O6'"  P       SING  N  N  25  
SUP  P      O10     DOUB  N  N  26  
SUP  P      O11     SING  N  N  27  
SUP  P      O12     SING  N  N  28  
SUP  C1     H1      SING  N  N  29  
SUP  C2     H4      SING  N  N  30  
SUP  C3     H6      SING  N  N  31  
SUP  C4     H7      SING  N  N  32  
SUP  C5     H5      SING  N  N  33  
SUP  C6     H61     SING  N  N  34  
SUP  C6     H62     SING  N  N  35  
SUP  O2     HO2     SING  N  N  36  
SUP  O3     HO3     SING  N  N  37  
SUP  O4     HO4     SING  N  N  38  
SUP  O6     HO6     SING  N  N  39  
SUP  "C1'"  "H1'1"  SING  N  N  40  
SUP  "C1'"  "H1'2"  SING  N  N  41  
SUP  "C3'"  "H3'"   SING  N  N  42  
SUP  "C4'"  "H4'"   SING  N  N  43  
SUP  "C5'"  "H5'"   SING  N  N  44  
SUP  "C6'"  "H6'1"  SING  N  N  45  
SUP  "C6'"  "H6'2"  SING  N  N  46  
SUP  "O1'"  "H1'"   SING  N  N  47  
SUP  "O3'"  H3      SING  N  N  48  
SUP  "O4'"  H2      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  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"  
SUP  InChI             InChI                 1.03   "InChI=1S/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"  
SUP  InChIKey          InChI                 1.03   PJTTXANTBQDXME-UGDNZRGBSA-N  
#   #
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SUP  "Create component"    2004-08-12  RCSB  
SUP  "Modify descriptor"   2011-06-04  RCSB  
SUP  "Other modification"  2020-07-03  RCSB  
SUP  "Obsolete component"  2020-07-17  RCSB  
##
