data_P6P
#

_chem_comp.id                                   P6P
_chem_comp.name                                 6-O-phosphono-alpha-D-fructofuranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H13 O9 P"
_chem_comp.mon_nstd_parent_comp_id              Z9N
_chem_comp.pdbx_synonyms                        "alpha fructose-6-phosphate; 6-O-phosphono-alpha-D-fructose; 6-O-phosphono-D-fructose; 6-O-phosphono-fructose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-08-17
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       260.136
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P6P
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       3IFC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  P6P  "alpha fructose-6-phosphate"      PDB  ?  
2  P6P  6-O-phosphono-alpha-D-fructose    PDB  ?  
3  P6P  6-O-phosphono-D-fructose          PDB  ?  
4  P6P  6-O-phosphono-fructose            PDB  ?  
#   #
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
P6P  P     P     P  0  1  N  N  N   -9.033  -89.182  41.263   3.341  -0.242   0.095  P     P6P   1  
P6P  C1    C1    C  0  1  N  N  N  -10.641  -83.649  40.900  -3.294  -1.520   0.517  C1    P6P   2  
P6P  O1    O1    O  0  1  N  N  N   -9.529  -82.868  40.491  -2.954  -2.829   0.057  O1    P6P   3  
P6P  C2    C2    C  0  1  N  N  S  -11.439  -84.240  39.721  -2.503  -0.478  -0.277  C2    P6P   4  
P6P  O2    O2    O  0  1  N  Y  N  -12.844  -83.868  39.869  -2.798  -0.588  -1.671  O2    P6P   5  
P6P  C3    C3    C  0  1  N  N  S  -10.992  -83.952  38.249  -2.826   0.945   0.230  C3    P6P   6  
P6P  O3    O3    O  0  1  N  N  N  -10.478  -82.599  37.966  -3.292   0.901   1.581  O3    P6P   7  
P6P  C4    C4    C  0  1  N  N  S  -10.083  -85.181  37.961  -1.475   1.690   0.145  C4    P6P   8  
P6P  O4    O4    O  0  1  N  N  N  -10.143  -85.772  36.666  -1.570   2.796  -0.754  O4    P6P   9  
P6P  C5    C5    C  0  1  N  N  R  -10.510  -86.297  38.941  -0.496   0.629  -0.405  C5    P6P  10  
P6P  O5    O5    O  0  1  N  N  N  -11.308  -85.658  39.930  -1.086  -0.641  -0.049  O5    P6P  11  
P6P  C6    C6    C  0  1  N  N  N   -9.356  -87.060  39.628   0.878   0.781   0.252  C6    P6P  12  
P6P  O6    O6    O  0  1  N  N  N   -9.842  -87.923  40.661   1.798  -0.130  -0.351  O6    P6P  13  
P6P  O1P   O1P   O  0  1  N  N  N  -10.092  -90.066  41.874   4.043  -1.453  -0.701  O1P   P6P  14  
P6P  O2P   O2P   O  0  1  N  N  N   -8.124  -88.779  42.383   4.100   1.136  -0.247  O2P   P6P  15  
P6P  O3P   O3P   O  0  1  N  N  N   -8.207  -89.842  40.136   3.416  -0.499   1.550  O3P   P6P  16  
P6P  H11   H1    H  0  1  N  N  N  -11.316  -83.006  41.484  -4.361  -1.351   0.375  H11   P6P  17  
P6P  H12   H1A   H  0  1  N  N  N  -10.269  -84.482  41.515  -3.049  -1.432   1.576  H12   P6P  18  
P6P  HO1   HO1   H  0  1  N  Y  N   -9.078  -82.532  41.257  -3.419  -3.541   0.517  HO1   P6P  19  
P6P  HO2   HO2   H  0  1  N  Y  N  -13.345  -84.228  39.147  -2.592  -1.454  -2.050  HO2   P6P  20  
P6P  H3    H3    H  0  1  N  N  N  -11.820  -83.880  37.528  -3.566   1.420  -0.413  H3    P6P  21  
P6P  HO3   HO3   H  0  1  N  Y  N  -10.238  -82.536  37.049  -3.510   1.767   1.950  HO3   P6P  22  
P6P  H4    H4    H  0  1  N  N  N   -9.061  -84.788  38.063  -1.161   2.025   1.133  H4    P6P  23  
P6P  HO4   HO4   H  0  1  N  Y  N   -9.543  -86.507  36.625  -2.217   3.465  -0.488  HO4   P6P  24  
P6P  H5    H5    H  0  1  N  N  N  -11.038  -87.070  38.364  -0.410   0.717  -1.488  H5    P6P  25  
P6P  H61   H6    H  0  1  N  N  N   -8.834  -87.668  38.874   1.234   1.802   0.116  H61   P6P  26  
P6P  H62   H6A   H  0  1  N  N  N   -8.663  -86.330  40.072   0.797   0.564   1.317  H62   P6P  27  
P6P  HO1P  HO1P  H  0  0  N  N  N  -10.078  -90.916  41.451   4.977  -1.579  -0.481  HO1P  P6P  28  
P6P  HO2P  HO2P  H  0  0  N  N  N   -7.230  -89.014  42.166   4.090   1.368  -1.186  HO2P  P6P  29  
#   #
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
P6P  O3P  P     DOUB  N  N   1  
P6P  O6   P     SING  N  N   2  
P6P  P    O1P   SING  N  N   3  
P6P  P    O2P   SING  N  N   4  
P6P  C2   C1    SING  N  N   5  
P6P  O1   C1    SING  N  N   6  
P6P  C1   H11   SING  N  N   7  
P6P  C1   H12   SING  N  N   8  
P6P  O1   HO1   SING  N  N   9  
P6P  C3   C2    SING  N  N  10  
P6P  C2   O2    SING  N  N  11  
P6P  C2   O5    SING  N  N  12  
P6P  O2   HO2   SING  N  N  13  
P6P  C4   C3    SING  N  N  14  
P6P  O3   C3    SING  N  N  15  
P6P  C3   H3    SING  N  N  16  
P6P  O3   HO3   SING  N  N  17  
P6P  O4   C4    SING  N  N  18  
P6P  C4   C5    SING  N  N  19  
P6P  C4   H4    SING  N  N  20  
P6P  O4   HO4   SING  N  N  21  
P6P  C5   C6    SING  N  N  22  
P6P  C5   O5    SING  N  N  23  
P6P  C5   H5    SING  N  N  24  
P6P  C6   O6    SING  N  N  25  
P6P  C6   H61   SING  N  N  26  
P6P  C6   H62   SING  N  N  27  
P6P  O1P  HO1P  SING  N  N  28  
P6P  O2P  HO2P  SING  N  N  29  
#   #
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
P6P  SMILES            ACDLabs               11.02  "O=P(O)(O)OCC1OC(O)(CO)C(O)C1O"  
P6P  SMILES_CANONICAL  CACTVS                3.352  "OC[C@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O"  
P6P  SMILES            CACTVS                3.352  "OC[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O"  
P6P  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)OP(=O)(O)O"  
P6P  SMILES            "OpenEye OEToolkits"  1.7.0  "C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O"  
P6P  InChI             InChI                 1.03   "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1"  
P6P  InChIKey          InChI                 1.03   BGWGXPAPYGQALX-ZXXMMSQZSA-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
P6P  "SYSTEMATIC NAME"            ACDLabs               11.02  6-O-phosphono-alpha-D-fructofuranose  
P6P  "SYSTEMATIC NAME"            "OpenEye OEToolkits"  1.6.1  "[(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate"  
P6P  "IUPAC CARBOHYDRATE SYMBOL"  PDB-CARE              1.0    a-D-Fruf6PO3  
#
_pdbx_chem_comp_related.comp_id            P6P
_pdbx_chem_comp_related.related_comp_id    Z9N
_pdbx_chem_comp_related.relationship_type  "Carbohydrate core"
_pdbx_chem_comp_related.details            ?
#   #
loop_
_pdbx_chem_comp_atom_related.ordinal
_pdbx_chem_comp_atom_related.comp_id
_pdbx_chem_comp_atom_related.atom_id
_pdbx_chem_comp_atom_related.related_comp_id
_pdbx_chem_comp_atom_related.related_atom_id
_pdbx_chem_comp_atom_related.related_type
 1  P6P  C1   Z9N  C1   "Carbohydrate core"  
 2  P6P  C2   Z9N  C2   "Carbohydrate core"  
 3  P6P  C3   Z9N  C3   "Carbohydrate core"  
 4  P6P  C4   Z9N  C4   "Carbohydrate core"  
 5  P6P  C5   Z9N  C5   "Carbohydrate core"  
 6  P6P  C6   Z9N  C6   "Carbohydrate core"  
 7  P6P  O1   Z9N  O1   "Carbohydrate core"  
 8  P6P  O2   Z9N  O2   "Carbohydrate core"  
 9  P6P  O3   Z9N  O3   "Carbohydrate core"  
10  P6P  O4   Z9N  O4   "Carbohydrate core"  
11  P6P  O5   Z9N  O5   "Carbohydrate core"  
12  P6P  O6   Z9N  O6   "Carbohydrate core"  
13  P6P  H11  Z9N  H11  "Carbohydrate core"  
14  P6P  H12  Z9N  H12  "Carbohydrate core"  
15  P6P  H3   Z9N  H3   "Carbohydrate core"  
16  P6P  H4   Z9N  H4   "Carbohydrate core"  
17  P6P  H5   Z9N  H5   "Carbohydrate core"  
18  P6P  H61  Z9N  H61  "Carbohydrate core"  
19  P6P  H62  Z9N  H62  "Carbohydrate core"  
20  P6P  HO1  Z9N  HO1  "Carbohydrate core"  
21  P6P  HO2  Z9N  HO2  "Carbohydrate core"  
22  P6P  HO3  Z9N  HO3  "Carbohydrate core"  
23  P6P  HO4  Z9N  HO4  "Carbohydrate core"  
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
P6P  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
P6P  "CARBOHYDRATE RING"                    furanose  PDB  ?  
P6P  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
P6P  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  ketose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
P6P  "Create component"          2009-08-17  PDBJ  
P6P  "Modify descriptor"         2011-06-04  RCSB  
P6P  "Other modification"        2020-07-03  RCSB  
P6P  "Modify parent residue"     2020-07-17  RCSB  
P6P  "Modify synonyms"           2020-07-17  RCSB  
P6P  "Modify linking type"       2020-07-17  RCSB  
P6P  "Modify atom id"            2020-07-17  RCSB  
P6P  "Modify component atom id"  2020-07-17  RCSB  
P6P  "Modify leaving atom flag"  2020-07-17  RCSB  
##
