data_CZF
#

_chem_comp.id                                   CZF
_chem_comp.name                                 "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H15 N4 O15 P3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "xanthosine triphosphate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-24
_chem_comp.pdbx_modified_date                   2022-03-28
_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                       524.165
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CZF
_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       6K4A
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
CZF  C1   C1*  C  0  1  N  N  R  50.769  49.047  -22.396  -3.266   0.711  -0.551  C1   CZF   1  
CZF  C2   C2   C  0  1  N  N  N  55.268  49.793  -21.612  -7.363  -1.086  -1.223  C2   CZF   2  
CZF  C3   C2*  C  0  1  N  N  R  51.009  50.137  -23.411  -3.620   2.130  -0.040  C3   CZF   3  
CZF  C4   C3*  C  0  1  N  N  S  49.597  50.692  -23.596  -2.346   2.932  -0.400  C4   CZF   4  
CZF  C5   C4   C  0  1  Y  N  N  53.249  48.508  -21.933  -5.278  -0.752  -0.156  C5   CZF   5  
CZF  C6   C4*  C  0  1  N  N  R  48.720  49.548  -23.031  -1.253   1.856  -0.552  C6   CZF   6  
CZF  C7   C5   C  0  1  Y  N  N  53.946  47.376  -21.771  -5.615  -1.706   0.797  C7   CZF   7  
CZF  C8   C5*  C  0  1  N  N  N  47.345  49.521  -23.752  -0.109   2.134   0.426  C8   CZF   8  
CZF  C9   C6   C  0  1  N  N  N  55.260  47.385  -21.533  -6.916  -2.367   0.688  C9   CZF   9  
CZF  C10  C8   C  0  1  Y  N  N  51.886  46.853  -22.127  -3.639  -0.974   1.291  C10  CZF  10  
CZF  N1   N1   N  0  1  N  N  N  55.964  48.593  -21.445  -7.733  -2.019  -0.329  N1   CZF  11  
CZF  N2   N3   N  0  1  N  N  N  53.893  49.750  -21.857  -6.174  -0.460  -1.158  N2   CZF  12  
CZF  N3   N7   N  0  1  Y  N  N  53.096  46.360  -21.892  -4.574  -1.802   1.659  N3   CZF  13  
CZF  N4   N9   N  0  1  Y  N  N  51.973  48.179  -22.163  -4.037  -0.305   0.170  N4   CZF  14  
CZF  O1   O2   O  0  1  N  N  N  55.853  50.873  -21.538  -8.128  -0.801  -2.124  O1   CZF  15  
CZF  O2   O2*  O  0  1  N  N  N  51.922  51.146  -22.933  -4.760   2.650  -0.728  O2   CZF  16  
CZF  O3   O3*  O  0  1  N  N  N  49.378  51.847  -22.788  -2.528   3.637  -1.629  O3   CZF  17  
CZF  O4   O4*  O  0  1  N  N  N  49.638  48.411  -23.063  -1.858   0.585  -0.256  O4   CZF  18  
CZF  O5   O5*  O  0  1  N  N  N  46.764  48.211  -23.775   0.949   1.202   0.198  O5   CZF  19  
CZF  O6   O6   O  0  1  N  N  N  55.870  46.326  -21.388  -7.256  -3.210   1.499  O6   CZF  20  
CZF  O7   OAS  O  0  1  N  N  N  46.159  46.314  -25.504   3.328   0.108   0.438  O7   CZF  21  
CZF  O8   OAT  O  0  1  N  N  N  48.016  47.980  -25.993   2.939   2.542   0.983  O8   CZF  22  
CZF  O9   OAV  O  0  1  N  N  N  48.343  46.208  -24.171   1.992   0.835   2.583  O9   CZF  23  
CZF  O10  OAX  O  0  1  N  N  N  45.651  45.264  -27.881   5.427  -1.058  -0.632  O10  CZF  24  
CZF  O11  OAY  O  0  1  N  N  N  46.256  43.738  -25.873   5.160  -0.975   1.982  O11  CZF  25  
CZF  O12  OAZ  O  0  1  N  N  N  48.030  45.273  -26.913   5.635   1.111   0.643  O12  CZF  26  
CZF  O13  OBA  O  0  1  N  N  N  43.474  45.713  -26.545   7.543  -2.590  -0.338  O13  CZF  27  
CZF  O14  OBB  O  0  1  N  N  N  44.638  47.655  -27.745   6.748  -1.896  -2.746  O14  CZF  28  
CZF  O15  OBC  O  0  1  N  N  N  43.435  45.827  -29.106   7.747  -0.211  -1.154  O15  CZF  29  
CZF  P1   PBD  P  0  1  N  N  N  47.362  47.126  -24.795   2.316   1.201   1.049  P1   CZF  30  
CZF  P2   PBE  P  0  1  N  N  N  46.595  45.167  -26.557   4.904  -0.176   0.609  P2   CZF  31  
CZF  P3   PBF  P  0  1  N  N  N  44.266  46.088  -27.901   6.885  -1.412  -1.216  P3   CZF  32  
CZF  H1   H1   H  0  1  N  N  N  50.447  49.495  -21.444  -3.441   0.634  -1.624  H1   CZF  33  
CZF  H2   H2   H  0  1  N  N  N  51.364  49.700  -24.356  -3.787   2.126   1.037  H2   CZF  34  
CZF  H3   H3   H  0  1  N  N  N  49.375  50.868  -24.659  -2.091   3.624   0.403  H3   CZF  35  
CZF  H4   H4   H  0  1  N  N  N  48.521  49.791  -21.977  -0.874   1.854  -1.574  H4   CZF  36  
CZF  H5   H5   H  0  1  N  N  N  47.483  49.864  -24.788   0.260   3.148   0.273  H5   CZF  37  
CZF  H6   H6   H  0  1  N  N  N  46.658  50.202  -23.228  -0.472   2.029   1.448  H6   CZF  38  
CZF  H7   H7   H  0  1  N  N  N  50.984  46.275  -22.265  -2.693  -0.838   1.795  H7   CZF  39  
CZF  H8   H8   H  0  1  N  N  N  56.948  48.596  -21.266  -8.599  -2.447  -0.416  H8   CZF  40  
CZF  H9   H9   H  0  1  N  N  N  53.374  50.596  -21.977  -5.946   0.205  -1.827  H9   CZF  41  
CZF  H10  H10  H  0  1  N  N  N  52.787  50.767  -22.830  -5.021   3.536  -0.443  H10  CZF  42  
CZF  H11  H11  H  0  1  N  N  N  48.494  52.167  -22.925  -3.244   4.287  -1.607  H11  CZF  43  
CZF  H12  H12  H  0  1  N  N  N  49.184  46.300  -24.604   1.581  -0.032   2.702  H12  CZF  44  
CZF  H13  H13  H  0  1  N  N  N  47.048  43.215  -25.821   4.710  -1.830   2.030  H13  CZF  45  
CZF  H14  H14  H  0  1  N  N  N  42.608  45.389  -26.763   7.031  -3.411  -0.333  H14  CZF  46  
CZF  H15  H15  H  0  1  N  N  N  44.254  48.145  -28.463   7.589  -2.126  -3.162  H15  CZF  47  
#   #
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
CZF  O15  P3   DOUB  N  N   1  
CZF  P3   O10  SING  N  N   2  
CZF  P3   O14  SING  N  N   3  
CZF  P3   O13  SING  N  N   4  
CZF  O10  P2   SING  N  N   5  
CZF  O12  P2   DOUB  N  N   6  
CZF  P2   O11  SING  N  N   7  
CZF  P2   O7   SING  N  N   8  
CZF  O8   P1   DOUB  N  N   9  
CZF  O7   P1   SING  N  N  10  
CZF  P1   O9   SING  N  N  11  
CZF  P1   O5   SING  N  N  12  
CZF  O5   C8   SING  N  N  13  
CZF  C8   C6   SING  N  N  14  
CZF  C4   C3   SING  N  N  15  
CZF  C4   C6   SING  N  N  16  
CZF  C4   O3   SING  N  N  17  
CZF  C3   O2   SING  N  N  18  
CZF  C3   C1   SING  N  N  19  
CZF  O4   C6   SING  N  N  20  
CZF  O4   C1   SING  N  N  21  
CZF  C1   N4   SING  N  N  22  
CZF  N4   C10  SING  Y  N  23  
CZF  N4   C5   SING  Y  N  24  
CZF  C10  N3   DOUB  Y  N  25  
CZF  C5   N2   SING  N  N  26  
CZF  C5   C7   DOUB  Y  N  27  
CZF  N3   C7   SING  Y  N  28  
CZF  N2   C2   SING  N  N  29  
CZF  C7   C9   SING  N  N  30  
CZF  C2   O1   DOUB  N  N  31  
CZF  C2   N1   SING  N  N  32  
CZF  C9   N1   SING  N  N  33  
CZF  C9   O6   DOUB  N  N  34  
CZF  C1   H1   SING  N  N  35  
CZF  C3   H2   SING  N  N  36  
CZF  C4   H3   SING  N  N  37  
CZF  C6   H4   SING  N  N  38  
CZF  C8   H5   SING  N  N  39  
CZF  C8   H6   SING  N  N  40  
CZF  C10  H7   SING  N  N  41  
CZF  N1   H8   SING  N  N  42  
CZF  N2   H9   SING  N  N  43  
CZF  O2   H10  SING  N  N  44  
CZF  O3   H11  SING  N  N  45  
CZF  O9   H12  SING  N  N  46  
CZF  O11  H13  SING  N  N  47  
CZF  O13  H14  SING  N  N  48  
CZF  O14  H15  SING  N  N  49  
#   #
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
CZF  InChI             InChI                 1.03   "InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1"  
CZF  InChIKey          InChI                 1.03   CAEFEWVYEZABLA-UUOKFMHZSA-N  
CZF  SMILES_CANONICAL  CACTVS                3.385  "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23"  
CZF  SMILES            CACTVS                3.385  "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23"  
CZF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O"  
CZF  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          CZF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 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
CZF  "Create component"  2019-05-24  PDBJ  
CZF  "Initial release"   2020-06-24  RCSB  
CZF  "Modify synonyms"   2022-03-28  PDBJ  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CZF
_pdbx_chem_comp_synonyms.name        "xanthosine triphosphate"
_pdbx_chem_comp_synonyms.provenance  AUTHOR
_pdbx_chem_comp_synonyms.type        ?
##
