data_QIF
#

_chem_comp.id                                   QIF
_chem_comp.name                                 1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C7 H15 O9 P"
_chem_comp.mon_nstd_parent_comp_id              GLC
_chem_comp.pdbx_synonyms                        
;1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulose; 1-deoxy-7-O-phosphono-D-gluco-hept-2-ulose;
1-deoxy-7-O-phosphono-gluco-hept-2-ulose
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-09
_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                       274.162
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QIF
_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       6N1E
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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  QIF  1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulose  PDB  ?  
2  QIF  1-deoxy-7-O-phosphono-D-gluco-hept-2-ulose        PDB  ?  
3  QIF  1-deoxy-7-O-phosphono-gluco-hept-2-ulose          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
QIF  C1   C1   C  0  1  N  N  S  28.649  49.164  16.494  -2.016   1.378   0.010  C1   QIF   1  
QIF  C2   C2   C  0  1  N  N  R  29.687  50.321  16.547  -3.084   0.382  -0.449  C2   QIF   2  
QIF  C3   C3   C  0  1  N  N  S  29.059  51.558  17.024  -2.790  -0.989   0.166  C3   QIF   3  
QIF  C4   C4   C  0  1  N  N  S  27.891  51.941  16.162  -1.378  -1.426  -0.237  C4   QIF   4  
QIF  C5   C5   C  0  1  N  N  R  26.832  50.808  16.213  -0.376  -0.360   0.213  C5   QIF   5  
QIF  C6   C6   C  0  1  N  N  N  25.617  51.155  15.351   1.031  -0.759  -0.238  C6   QIF   6  
QIF  C7   C7   C  0  1  N  N  N  29.117  48.288  16.001  -2.268   2.736  -0.648  C7   QIF   7  
QIF  O1   O1   O  0  1  N  Y  N  28.296  48.845  17.760  -2.074   1.518   1.431  O1   QIF   8  
QIF  O2P  O2P  O  0  1  N  N  N  25.540  52.570  11.690   4.042  -1.277   0.420  O2P  QIF   9  
QIF  O2   O2   O  0  1  N  N  N  30.798  49.969  17.456  -4.371   0.832  -0.021  O2   QIF  10  
QIF  O1P  O1P  O  0  1  N  N  N  23.954  53.087  13.587   4.337   1.194   0.845  O1P  QIF  11  
QIF  O3   O3   O  0  1  N  N  N  30.058  52.661  17.034  -3.740  -1.942  -0.316  O3   QIF  12  
QIF  O3P  O3P  O  0  1  N  N  N  24.054  50.822  12.586   3.848   0.268  -1.566  O3P  QIF  13  
QIF  O4   O4   O  0  1  N  N  N  27.379  53.178  16.601  -1.066  -2.671   0.390  O4   QIF  14  
QIF  O5   O5   O  0  1  N  N  N  27.403  49.539  15.743  -0.724   0.897  -0.370  O5   QIF  15  
QIF  O6   O6   O  0  1  N  N  N  26.033  51.595  14.073   1.980   0.173   0.282  O6   QIF  16  
QIF  P    P    P  0  1  N  N  N  24.867  52.029  12.960   3.562   0.060   0.004  P    QIF  17  
QIF  H2   H1   H  0  1  N  N  N  30.082  50.478  15.533  -3.068   0.306  -1.536  H2   QIF  18  
QIF  H3   H2   H  0  1  N  N  N  28.698  51.402  18.051  -2.857  -0.924   1.251  H3   QIF  19  
QIF  H4   H3   H  0  1  N  N  N  28.239  52.031  15.122  -1.326  -1.540  -1.320  H4   QIF  20  
QIF  H5   H4   H  0  1  N  N  N  26.500  50.694  17.255  -0.398  -0.276   1.300  H5   QIF  21  
QIF  H61  H5   H  0  1  N  N  N  25.041  51.954  15.840   1.262  -1.758   0.133  H61  QIF  22  
QIF  H62  H6   H  0  1  N  N  N  24.984  50.262  15.239   1.077  -0.757  -1.327  H62  QIF  23  
QIF  H7   H7   H  0  1  N  N  N  30.031  48.006  16.544  -3.253   3.102  -0.359  H7   QIF  24  
QIF  H8   H8   H  0  1  N  N  N  28.412  47.444  16.007  -1.507   3.445  -0.321  H8   QIF  25  
QIF  H9   H9   H  0  1  N  N  N  29.373  48.545  14.962  -2.223   2.629  -1.732  H9   QIF  26  
QIF  HO1  H10  H  0  1  N  Y  N  29.071  48.604  18.254  -1.423   2.135   1.792  HO1  QIF  27  
QIF  HO2  H11  H  0  1  N  Y  N  31.425  50.682  17.481  -5.098   0.248  -0.278  HO2  QIF  28  
QIF  H12  H12  H  0  1  N  N  N  23.981  53.880  13.064   5.297   1.185   0.726  H12  QIF  29  
QIF  HO3  H13  H  0  1  N  Y  N  30.796  52.416  17.580  -3.614  -2.835   0.034  HO3  QIF  30  
QIF  H14  H14  H  0  1  N  N  N  24.135  50.661  11.653   3.559   1.125  -1.909  H14  QIF  31  
QIF  HO4  H15  H  0  1  N  Y  N  28.060  53.838  16.552  -1.662  -3.393   0.149  HO4  QIF  32  
#   #
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
QIF  O2P  P    DOUB  N  N   1  
QIF  O3P  P    SING  N  N   2  
QIF  P    O1P  SING  N  N   3  
QIF  P    O6   SING  N  N   4  
QIF  O6   C6   SING  N  N   5  
QIF  C6   C5   SING  N  N   6  
QIF  O5   C5   SING  N  N   7  
QIF  O5   C1   SING  N  N   8  
QIF  C7   C1   SING  N  N   9  
QIF  C4   C5   SING  N  N  10  
QIF  C4   O4   SING  N  N  11  
QIF  C4   C3   SING  N  N  12  
QIF  C1   C2   SING  N  N  13  
QIF  C1   O1   SING  N  N  14  
QIF  C2   C3   SING  N  N  15  
QIF  C2   O2   SING  N  N  16  
QIF  C3   O3   SING  N  N  17  
QIF  C2   H2   SING  N  N  18  
QIF  C3   H3   SING  N  N  19  
QIF  C4   H4   SING  N  N  20  
QIF  C5   H5   SING  N  N  21  
QIF  C6   H61  SING  N  N  22  
QIF  C6   H62  SING  N  N  23  
QIF  C7   H7   SING  N  N  24  
QIF  C7   H8   SING  N  N  25  
QIF  C7   H9   SING  N  N  26  
QIF  O1   HO1  SING  N  N  27  
QIF  O2   HO2  SING  N  N  28  
QIF  O1P  H12  SING  N  N  29  
QIF  O3   HO3  SING  N  N  30  
QIF  O3P  H14  SING  N  N  31  
QIF  O4   HO4  SING  N  N  32  
#   #
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
QIF  SMILES            ACDLabs               12.01  "C1(C(C(O)C(C(COP(=O)(O)O)O1)O)O)(O)C"  
QIF  InChI             InChI                 1.03   "InChI=1S/C7H15O9P/c1-7(11)6(10)5(9)4(8)3(16-7)2-15-17(12,13)14/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7+/m1/s1"  
QIF  InChIKey          InChI                 1.03   DFHDZDLZUMUBKN-ZFYZTMLRSA-N  
QIF  SMILES_CANONICAL  CACTVS                3.385  "C[C@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O"  
QIF  SMILES            CACTVS                3.385  "C[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O"  
QIF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)O)O"  
QIF  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1(C(C(C(C(O1)COP(=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
QIF  "SYSTEMATIC NAME"  ACDLabs               12.01  1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose  
QIF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methyl-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate"  
#
_pdbx_chem_comp_related.comp_id            QIF
_pdbx_chem_comp_related.related_comp_id    GLC
_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  QIF  C1   GLC  C1   "Carbohydrate core"  
 2  QIF  C2   GLC  C2   "Carbohydrate core"  
 3  QIF  C3   GLC  C3   "Carbohydrate core"  
 4  QIF  C4   GLC  C4   "Carbohydrate core"  
 5  QIF  C5   GLC  C5   "Carbohydrate core"  
 6  QIF  C6   GLC  C6   "Carbohydrate core"  
 7  QIF  O1   GLC  O1   "Carbohydrate core"  
 8  QIF  O2   GLC  O2   "Carbohydrate core"  
 9  QIF  O3   GLC  O3   "Carbohydrate core"  
10  QIF  O4   GLC  O4   "Carbohydrate core"  
11  QIF  O5   GLC  O5   "Carbohydrate core"  
12  QIF  O6   GLC  O6   "Carbohydrate core"  
13  QIF  H2   GLC  H2   "Carbohydrate core"  
14  QIF  HO1  GLC  HO1  "Carbohydrate core"  
15  QIF  HO2  GLC  HO2  "Carbohydrate core"  
16  QIF  HO3  GLC  HO3  "Carbohydrate core"  
17  QIF  HO4  GLC  HO4  "Carbohydrate core"  
18  QIF  H3   GLC  H3   "Carbohydrate core"  
19  QIF  H4   GLC  H4   "Carbohydrate core"  
20  QIF  H5   GLC  H5   "Carbohydrate core"  
21  QIF  H61  GLC  H61  "Carbohydrate core"  
22  QIF  H62  GLC  H62  "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
QIF  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
QIF  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
QIF  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
QIF  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    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
QIF  "Create component"          2018-11-09  RCSB  
QIF  "Initial release"           2019-05-01  RCSB  
QIF  "Other modification"        2020-07-03  RCSB  
QIF  "Modify parent residue"     2020-07-17  RCSB  
QIF  "Modify synonyms"           2020-07-17  RCSB  
QIF  "Modify internal type"      2020-07-17  RCSB  
QIF  "Modify linking type"       2020-07-17  RCSB  
QIF  "Modify atom id"            2020-07-17  RCSB  
QIF  "Modify component atom id"  2020-07-17  RCSB  
QIF  "Modify leaving atom flag"  2020-07-17  RCSB  
##
