data_T5X
#

_chem_comp.id                                   T5X
_chem_comp.name                                 
;2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thia
zol-3-ium-2-yl}-5-O-phosphono-D-xylitol
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H30 N4 O15 P3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT"
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2007-10-25
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       655.424
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T5X
_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       2R8O
_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
T5X  O2A     O2A     O  0  1  N  N  N  16.925  -16.658   4.867  -4.744  -2.721  -1.455  O2A     T5X   1  
T5X  PA      PA      P  0  1  N  N  R  15.869  -17.597   4.337  -5.304  -1.671  -0.370  PA      T5X   2  
T5X  O1A     O1A     O  0  1  N  N  N  15.887  -17.939   2.882  -5.644  -0.399  -1.044  O1A     T5X   3  
T5X  O3A     O3A     O  0  1  N  N  N  15.898  -18.912   5.264  -6.622  -2.276   0.331  O3A     T5X   4  
T5X  PB      PB      P  0  1  N  N  N  15.473  -20.449   4.988  -8.150  -2.468  -0.138  PB      T5X   5  
T5X  O3B     O3B     O  0  1  N  N  N  16.262  -21.143   6.053  -8.901  -1.045  -0.116  O3B     T5X   6  
T5X  O2B     O2B     O  0  1  N  N  N  15.845  -20.882   3.600  -8.179  -3.020  -1.511  O2B     T5X   7  
T5X  O1B     O1B     O  0  1  N  N  N  13.962  -20.427   5.132  -8.895  -3.484   0.864  O1B     T5X   8  
T5X  O7      O7      O  0  1  N  N  N  14.435  -16.973   4.634  -4.177  -1.402   0.748  O7      T5X   9  
T5X  C7      C7      C  0  1  N  N  N  14.337  -16.341   5.904  -2.929  -0.770   0.458  C7      T5X  10  
T5X  C6      C6      C  0  1  N  N  N  12.918  -15.869   6.082  -2.098  -0.671   1.739  C6      T5X  11  
T5X  C5      C5      C  0  1  Y  N  N  12.830  -15.272   7.458  -0.781  -0.005   1.433  C5      T5X  12  
T5X  S1      S1      S  0  1  Y  N  N  13.236  -16.227   8.922   0.702  -0.818   0.938  S1      T5X  13  
T5X  C2      C2      C  0  1  Y  N  N  12.430  -15.025   9.987   1.509   0.687   0.856  C2      T5X  14  
T5X  CX2     CX2     C  0  1  N  N  S  11.983  -15.466  11.364   2.954   0.870   0.467  CX2     T5X  15  
T5X  CX3     CX3     C  0  1  N  N  S  10.610  -16.163  11.229   3.618  -0.499   0.312  CX3     T5X  16  
T5X  CX4     CX4     C  0  1  N  N  R   9.774  -16.228  12.516   5.113  -0.313   0.045  CX4     T5X  17  
T5X  CX5     CX5     C  0  1  N  N  N   8.334  -16.628  12.217   5.800  -1.680   0.021  CX5     T5X  18  
T5X  OX5     OX5     O  0  1  N  N  N   7.519  -16.371  13.367   7.212  -1.501  -0.113  OX5     T5X  19  
T5X  PX      PX      P  0  1  N  N  N   6.080  -17.072  13.543   8.250  -2.730  -0.173  PX      T5X  20  
T5X  OX7     OX7     O  0  1  N  N  N   5.330  -16.827  12.257   8.064  -3.591   1.016  OX7     T5X  21  
T5X  OX6     OX6     O  0  1  N  N  N   5.493  -16.375  14.747   7.985  -3.592  -1.507  OX6     T5X  22  
T5X  OX8     OX8     O  0  1  N  N  N   6.383  -18.543  13.768   9.756  -2.160  -0.192  OX8     T5X  23  
T5X  OX4     OX4     O  0  1  N  N  N  10.305  -17.186  13.438   5.295   0.334  -1.216  OX4     T5X  24  
T5X  OX3     OX3     O  0  1  N  N  N  10.747  -17.489  10.684   3.022  -1.197  -0.783  OX3     T5X  25  
T5X  CX1     CX1     C  0  1  N  N  N  13.048  -16.351  12.022   3.032   1.628  -0.859  CX1     T5X  26  
T5X  OX1     OX1     O  0  1  N  N  N  14.227  -15.606  12.385   2.308   0.912  -1.861  OX1     T5X  27  
T5X  OX2     OX2     O  0  1  N  N  N  11.838  -14.296  12.174   3.629   1.615   1.482  OX2     T5X  28  
T5X  N3      N3      N  1  1  Y  N  N  12.088  -14.016   9.152   0.703   1.642   1.175  N3      T5X  29  
T5X  C4      C4      C  0  1  Y  N  N  12.171  -14.113   7.814  -0.534   1.307   1.484  C4      T5X  30  
T5X  CM4     CM4     C  0  1  N  N  N  11.528  -13.250   6.755  -1.581   2.320   1.867  CM4     T5X  31  
T5X  "C7,"   "C7,"   C  0  1  N  N  N  11.704  -12.713   9.690   1.142   3.040   1.187  "C7,"   T5X  32  
T5X  "C5,"   "C5,"   C  0  1  Y  N  N  12.785  -11.645   9.645   0.298   3.839   0.227  "C5,"   T5X  33  
T5X  "C4,"   "C4,"   C  0  1  Y  N  N  13.990  -11.700  10.368  -0.632   4.769   0.695  "C4,"   T5X  34  
T5X  "N4,"   "N4,"   N  0  1  N  N  N  14.319  -12.734  11.179  -0.798   4.976   2.055  "N4,"   T5X  35  
T5X  "N3,"   "N3,"   N  0  1  Y  N  N  14.891  -10.689  10.275  -1.356   5.455  -0.185  "N3,"   T5X  36  
T5X  "C2,"   "C2,"   C  0  1  Y  N  N  14.621   -9.624   9.503  -1.201   5.261  -1.479  "C2,"   T5X  37  
T5X  CM2     CM2     C  0  1  N  N  N  15.608   -8.496   9.424  -2.040   6.057  -2.445  CM2     T5X  38  
T5X  "N1,"   "N1,"   N  0  1  Y  N  N  13.466   -9.548   8.807  -0.331   4.391  -1.952  "N1,"   T5X  39  
T5X  "C6,"   "C6,"   C  0  1  Y  N  N  12.547  -10.526   8.854   0.430   3.674  -1.138  "C6,"   T5X  40  
T5X  HO2A    HO2A    H  0  0  N  N  N  17.549  -16.461   4.178  -4.501  -3.579  -1.082  HO2A    T5X  41  
T5X  HO3B    HO3B    H  0  0  N  N  N  17.149  -21.290   5.746  -8.921  -0.624   0.754  HO3B    T5X  42  
T5X  HO1B    HO1B    H  0  0  N  N  N  13.731  -20.422   6.054  -9.822  -3.647   0.641  HO1B    T5X  43  
T5X  H71     1H7     H  0  1  N  N  N  14.598  -17.055   6.699  -2.387  -1.359  -0.282  H71     T5X  44  
T5X  H72     2H7     H  0  1  N  N  N  15.032  -15.490   5.961  -3.111   0.230   0.064  H72     T5X  45  
T5X  H61     1H6     H  0  1  N  N  N  12.666  -15.116   5.321  -2.640  -0.082   2.479  H61     T5X  46  
T5X  H62     2H6     H  0  1  N  N  N  12.208  -16.702   5.968  -1.916  -1.671   2.133  H62     T5X  47  
T5X  HX3     HX3     H  0  1  N  N  N  10.054  -15.514  10.536   3.481  -1.075   1.227  HX3     T5X  48  
T5X  HX4     HX4     H  0  1  N  N  N   9.808  -15.221  12.958   5.550   0.299   0.834  HX4     T5X  49  
T5X  HX51    1HX5    H  0  0  N  N  N   7.960  -16.042  11.364   5.588  -2.210   0.949  HX51    T5X  50  
T5X  HX52    2HX5    H  0  0  N  N  N   8.294  -17.699  11.971   5.427  -2.260  -0.823  HX52    T5X  51  
T5X  HOX6    HOX6    H  0  0  N  N  N   5.370  -17.004  15.449   8.089  -3.090  -2.326  HOX6    T5X  52  
T5X  HOX8    HOX8    H  0  0  N  N  N   6.446  -18.986  12.930  10.436  -2.847  -0.228  HOX8    T5X  53  
T5X  HOX4    HOX4    H  0  0  N  N  N  10.423  -18.019  12.997   4.930  -0.156  -1.966  HOX4    T5X  54  
T5X  HOX3    HOX3    H  0  0  N  N  N  10.777  -17.441   9.736   3.220  -0.813  -1.648  HOX3    T5X  55  
T5X  HX11    1HX1    H  0  0  N  N  N  12.620  -16.795  12.933   2.598   2.621  -0.737  HX11    T5X  56  
T5X  HX12    2HX1    H  0  0  N  N  N  13.344  -17.122  11.295   4.075   1.723  -1.163  HX12    T5X  57  
T5X  HOX1    HOX1    H  0  0  N  N  N  14.750  -15.442  11.609   2.315   1.335  -2.730  HOX1    T5X  58  
T5X  HOX2    HOX2    H  0  0  N  N  N  11.806  -14.546  13.090   3.619   1.193   2.352  HOX2    T5X  59  
T5X  HM41    1HM4    H  0  0  N  N  N  11.372  -12.236   7.152  -1.464   2.584   2.918  HM41    T5X  60  
T5X  HM42    2HM4    H  0  0  N  N  N  12.185  -13.201   5.874  -1.464   3.214   1.254  HM42    T5X  61  
T5X  HM43    3HM4    H  0  0  N  N  N  10.559  -13.684   6.467  -2.572   1.896   1.707  HM43    T5X  62  
T5X  "H7,1"  "1H7,"  H  0  0  N  N  N  10.852  -12.348   9.098   1.032   3.447   2.192  "H7,1"  T5X  63  
T5X  "H7,2"  "2H7,"  H  0  0  N  N  N  11.477  -12.875  10.754   2.187   3.095   0.884  "H7,2"  T5X  64  
T5X  "H4,1"  "1H4,"  H  0  0  N  N  N  14.400  -13.571  10.637  -0.175   4.581   2.685  "H4,1"  T5X  65  
T5X  "H4,2"  "2H4,"  H  0  0  N  N  N  15.192  -12.541  11.627  -1.536   5.515   2.377  "H4,2"  T5X  66  
T5X  HM21    1HM2    H  0  0  N  N  N  15.849   -8.148  10.439  -1.522   6.981  -2.701  HM21    T5X  67  
T5X  HM22    2HM2    H  0  0  N  N  N  16.526   -8.846   8.929  -2.207   5.472  -3.349  HM22    T5X  68  
T5X  HM23    3HM2    H  0  0  N  N  N  15.172   -7.668   8.846  -2.999   6.294  -1.983  HM23    T5X  69  
T5X  "H6,"   "H6,"   H  0  1  N  N  N  11.633  -10.445   8.284   1.140   2.964  -1.537  "H6,"   T5X  70  
#   #
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
T5X  O1A    PA      DOUB  N  N   1  
T5X  O2B    PB      DOUB  N  N   2  
T5X  PA     O7      SING  N  N   3  
T5X  PA     O2A     SING  N  N   4  
T5X  PA     O3A     SING  N  N   5  
T5X  O7     C7      SING  N  N   6  
T5X  PB     O1B     SING  N  N   7  
T5X  PB     O3A     SING  N  N   8  
T5X  PB     O3B     SING  N  N   9  
T5X  C7     C6      SING  N  N  10  
T5X  C6     C5      SING  N  N  11  
T5X  CM4    C4      SING  N  N  12  
T5X  C5     C4      DOUB  Y  N  13  
T5X  C5     S1      SING  Y  N  14  
T5X  C4     N3      SING  Y  N  15  
T5X  "N1,"  "C6,"   DOUB  Y  N  16  
T5X  "N1,"  "C2,"   SING  Y  N  17  
T5X  "C6,"  "C5,"   SING  Y  N  18  
T5X  S1     C2      SING  Y  N  19  
T5X  N3     "C7,"   SING  N  N  20  
T5X  N3     C2      DOUB  Y  N  21  
T5X  CM2    "C2,"   SING  N  N  22  
T5X  "C2,"  "N3,"   DOUB  Y  N  23  
T5X  "C5,"  "C7,"   SING  N  N  24  
T5X  "C5,"  "C4,"   DOUB  Y  N  25  
T5X  C2     CX2     SING  N  N  26  
T5X  "N3,"  "C4,"   SING  Y  N  27  
T5X  "C4,"  "N4,"   SING  N  N  28  
T5X  OX3    CX3     SING  N  N  29  
T5X  CX3    CX2     SING  N  N  30  
T5X  CX3    CX4     SING  N  N  31  
T5X  CX2    CX1     SING  N  N  32  
T5X  CX2    OX2     SING  N  N  33  
T5X  CX1    OX1     SING  N  N  34  
T5X  CX5    CX4     SING  N  N  35  
T5X  CX5    OX5     SING  N  N  36  
T5X  OX7    PX      DOUB  N  N  37  
T5X  CX4    OX4     SING  N  N  38  
T5X  OX5    PX      SING  N  N  39  
T5X  PX     OX8     SING  N  N  40  
T5X  PX     OX6     SING  N  N  41  
T5X  O2A    HO2A    SING  N  N  42  
T5X  O3B    HO3B    SING  N  N  43  
T5X  O1B    HO1B    SING  N  N  44  
T5X  C7     H71     SING  N  N  45  
T5X  C7     H72     SING  N  N  46  
T5X  C6     H61     SING  N  N  47  
T5X  C6     H62     SING  N  N  48  
T5X  CX3    HX3     SING  N  N  49  
T5X  CX4    HX4     SING  N  N  50  
T5X  CX5    HX51    SING  N  N  51  
T5X  CX5    HX52    SING  N  N  52  
T5X  OX6    HOX6    SING  N  N  53  
T5X  OX8    HOX8    SING  N  N  54  
T5X  OX4    HOX4    SING  N  N  55  
T5X  OX3    HOX3    SING  N  N  56  
T5X  CX1    HX11    SING  N  N  57  
T5X  CX1    HX12    SING  N  N  58  
T5X  OX1    HOX1    SING  N  N  59  
T5X  OX2    HOX2    SING  N  N  60  
T5X  CM4    HM41    SING  N  N  61  
T5X  CM4    HM42    SING  N  N  62  
T5X  CM4    HM43    SING  N  N  63  
T5X  "C7,"  "H7,1"  SING  N  N  64  
T5X  "C7,"  "H7,2"  SING  N  N  65  
T5X  "N4,"  "H4,1"  SING  N  N  66  
T5X  "N4,"  "H4,2"  SING  N  N  67  
T5X  CM2    HM21    SING  N  N  68  
T5X  CM2    HM22    SING  N  N  69  
T5X  CM2    HM23    SING  N  N  70  
T5X  "C6,"  "H6,"   SING  N  N  71  
#   #
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
T5X  SMILES            ACDLabs               10.04  "O=P(O)(O)OCC(O)C(O)C(O)(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)CO"  
T5X  SMILES_CANONICAL  CACTVS                3.341  "Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O)=O)sc2[C@](O)(CO)[C@@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1"  
T5X  SMILES            CACTVS                3.341  "Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](O)(CO)[CH](O)[CH](O)CO[P](O)(O)=O)c(N)n1"  
T5X  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H](COP(=O)(O)O)O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O"  
T5X  SMILES            "OpenEye OEToolkits"  1.5.0  "Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CO)(C(C(COP(=O)(O)O)O)O)O)CCOP(=O)(O)OP(=O)(O)O"  
T5X  InChI             InChI                 1.03   "InChI=1S/C17H29N4O15P3S/c1-9-13(3-4-34-39(32,33)36-38(29,30)31)40-16(21(9)6-11-5-19-10(2)20-15(11)18)17(25,8-22)14(24)12(23)7-35-37(26,27)28/h5,12,14,22-25H,3-4,6-8H2,1-2H3,(H6-,18,19,20,26,27,28,29,30,31,32,33)/p+1/t12-,14+,17+/m1/s1"  
T5X  InChIKey          InChI                 1.03   CRLXIEJPMQNLRP-IFIJOSMWSA-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
T5X  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-5-O-phosphono-D-xylitol"  
T5X  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(2S,3S,4R)-1,2,3,4-tetrahydroxy-5-phosphonooxy-pentan-2-yl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen 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
T5X  "Create component"      2007-10-25  RCSB  
T5X  "Modify aromatic_flag"  2011-06-04  RCSB  
T5X  "Modify descriptor"     2011-06-04  RCSB  
T5X  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     T5X
_pdbx_chem_comp_synonyms.name        "D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
