data_VTB
#

_chem_comp.id                                   VTB
_chem_comp.name                                 7-O-phosphono-alpha-L-galacto-hept-2-ulopyranose
_chem_comp.type                                 "L-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C7 H15 O10 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;[(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate;
7-O-phosphono-alpha-L-galacto-hept-2-ulose; 7-O-phosphono-L-galacto-hept-2-ulose; 7-O-phosphono-galacto-hept-2-ulose
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-06-19
_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                       290.162
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VTB
_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       5A5L
_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  VTB  "[(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate"  PDB  ?  
2  VTB  7-O-phosphono-alpha-L-galacto-hept-2-ulose                                                                            PDB  ?  
3  VTB  7-O-phosphono-L-galacto-hept-2-ulose                                                                                  PDB  ?  
4  VTB  7-O-phosphono-galacto-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
VTB  C1   C1   C  0  1  N  N  S  11.312  -28.079  30.641  -1.218  -1.748  -0.128  C1   VTB   1  
VTB  C2   C2   C  0  1  N  N  R   9.885  -27.471  30.731  -2.641  -1.327  -0.510  C2   VTB   2  
VTB  C3   C3   C  0  1  N  N  S   9.239  -27.398  32.130  -3.009  -0.055   0.259  C3   VTB   3  
VTB  O4   O4   O  0  1  N  N  N  10.654  -29.151  32.720  -0.674   0.567   0.300  O4   VTB   4  
VTB  O6   O6   O  0  1  N  N  N  11.686  -28.695  29.405  -1.171  -2.066   1.264  O6   VTB   5  
VTB  C7   C7   C  0  1  N  N  S  11.717  -29.032  31.749  -0.257  -0.593  -0.422  C7   VTB   6  
VTB  O8   O8   O  0  1  N  N  N   8.970  -28.089  29.829  -3.555  -2.372  -0.171  O8   VTB   7  
VTB  C10  C10  C  0  1  N  N  N  12.230  -30.338  31.103   1.158  -0.984   0.012  C10  VTB   8  
VTB  O12  O12  O  0  1  N  N  N  13.621  -30.278  30.712   2.073   0.045  -0.367  O12  VTB   9  
VTB  O15  O15  O  0  1  N  N  N   8.788  -26.060  32.421  -4.306   0.388  -0.143  O15  VTB  10  
VTB  P15  P15  P  0  1  N  N  N  14.710  -31.115  31.571   3.653  -0.032  -0.067  P15  VTB  11  
VTB  O16  O16  O  0  1  N  N  N  16.224  -30.957  31.091   4.201  -1.287  -0.630  O16  VTB  12  
VTB  O17  O17  O  0  1  N  N  N  14.340  -32.683  31.544   4.391   1.228  -0.746  O17  VTB  13  
VTB  O18  O18  O  0  1  N  N  N  14.599  -30.612  33.104   3.899  -0.005   1.524  O18  VTB  14  
VTB  C20  C20  C  0  1  N  N  R  10.196  -27.876  33.204  -1.978   1.035  -0.049  C20  VTB  15  
VTB  O20  O20  O  0  1  N  N  N  11.239  -26.905  33.357  -2.016   1.344  -1.444  O20  VTB  16  
VTB  C21  C21  C  0  1  N  N  N   9.581  -27.912  34.609  -2.305   2.290   0.761  C21  VTB  17  
VTB  O22  O22  O  0  1  N  N  N   8.679  -28.992  34.827  -1.343   3.307   0.473  O22  VTB  18  
VTB  H1   H1   H  0  1  N  N  N  11.984  -27.216  30.756  -0.927  -2.621  -0.712  H1   VTB  19  
VTB  H2   H2   H  0  1  N  N  N   9.994  -26.426  30.405  -2.688  -1.133  -1.581  H2   VTB  20  
VTB  H3   H3   H  0  1  N  N  N   8.370  -28.072  32.129  -3.010  -0.263   1.329  H3   VTB  21  
VTB  H4   H4   H  0  1  N  N  N  12.574  -29.027  29.472  -1.761  -2.787   1.523  H4   VTB  22  
VTB  H5   H5   H  0  1  N  N  N  12.580  -28.577  32.257  -0.263  -0.378  -1.491  H5   VTB  23  
VTB  H6   H6   H  0  1  N  N  N   8.114  -27.686  29.920  -3.377  -3.211  -0.617  H6   VTB  24  
VTB  H7   H7   H  0  1  N  N  N  11.625  -30.545  30.208   1.183  -1.112   1.094  H7   VTB  25  
VTB  H8   H8   H  0  1  N  N  N  12.106  -31.157  31.827   1.441  -1.919  -0.471  H8   VTB  26  
VTB  H9   H9   H  0  1  N  N  N   8.395  -26.039  33.285  -5.009  -0.256   0.019  H9   VTB  27  
VTB  H10  H10  H  0  1  N  N  N  15.094  -33.182  31.251   5.348   1.246  -0.605  H10  VTB  28  
VTB  H11  H11  H  0  1  N  N  N  15.453  -30.326  33.407   3.565   0.790   1.960  H11  VTB  29  
VTB  H12  H12  H  0  1  N  N  N  11.846  -27.194  34.028  -1.387   2.029  -1.712  H12  VTB  30  
VTB  H13  H13  H  0  1  N  N  N  10.398  -27.993  35.341  -3.300   2.646   0.495  H13  VTB  31  
VTB  H14  H14  H  0  1  N  N  N   9.036  -26.970  34.771  -2.275   2.054   1.825  H14  VTB  32  
VTB  H15  H15  H  0  1  N  N  N   8.341  -28.949  35.714  -1.488   4.134   0.953  H15  VTB  33  
#   #
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
VTB  O6   C1   SING  N  N   1  
VTB  O8   C2   SING  N  N   2  
VTB  C1   C2   SING  N  N   3  
VTB  C1   C7   SING  N  N   4  
VTB  O12  C10  SING  N  N   5  
VTB  O12  P15  SING  N  N   6  
VTB  C2   C3   SING  N  N   7  
VTB  O16  P15  DOUB  N  N   8  
VTB  C10  C7   SING  N  N   9  
VTB  O17  P15  SING  N  N  10  
VTB  P15  O18  SING  N  N  11  
VTB  C7   O4   SING  N  N  12  
VTB  C3   O15  SING  N  N  13  
VTB  C3   C20  SING  N  N  14  
VTB  O4   C20  SING  N  N  15  
VTB  C20  O20  SING  N  N  16  
VTB  C20  C21  SING  N  N  17  
VTB  C21  O22  SING  N  N  18  
VTB  C1   H1   SING  N  N  19  
VTB  C2   H2   SING  N  N  20  
VTB  C3   H3   SING  N  N  21  
VTB  O6   H4   SING  N  N  22  
VTB  C7   H5   SING  N  N  23  
VTB  O8   H6   SING  N  N  24  
VTB  C10  H7   SING  N  N  25  
VTB  C10  H8   SING  N  N  26  
VTB  O15  H9   SING  N  N  27  
VTB  O17  H10  SING  N  N  28  
VTB  O18  H11  SING  N  N  29  
VTB  O20  H12  SING  N  N  30  
VTB  C21  H13  SING  N  N  31  
VTB  C21  H14  SING  N  N  32  
VTB  O22  H15  SING  N  N  33  
#   #
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
VTB  InChI             InChI                 1.03   "InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4+,5+,6-,7+/m0/s1"  
VTB  InChIKey          InChI                 1.03   CBIDVWSRUUODHL-CXNFULCWSA-N  
VTB  SMILES_CANONICAL  CACTVS                3.385  "OC[C@@]1(O)O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O"  
VTB  SMILES            CACTVS                3.385  "OC[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O"  
VTB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C([C@H]1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O)OP(=O)(O)O"  
VTB  SMILES            "OpenEye OEToolkits"  2.0.6  "C(C1C(C(C(C(O1)(CO)O)O)O)O)OP(=O)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          VTB
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "[(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate"
#   #
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
VTB  "CARBOHYDRATE ISOMER"                  L         PDB  ?  
VTB  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
VTB  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
VTB  "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
VTB  "Create component"      2015-06-19  EBI   
VTB  "Initial release"       2015-10-14  RCSB  
VTB  "Modify name"           2018-11-12  EBI   
VTB  "Other modification"    2020-07-03  RCSB  
VTB  "Modify name"           2020-07-17  RCSB  
VTB  "Modify synonyms"       2020-07-17  RCSB  
VTB  "Modify internal type"  2020-07-17  RCSB  
VTB  "Modify linking type"   2020-07-17  RCSB  
##
