data_OZV
#

_chem_comp.id                                   OZV
_chem_comp.name                                 "5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H16 N5 O18 P5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-22
_chem_comp.pdbx_modified_date                   2019-11-01
_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                       649.126
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OZV
_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       6PVW
_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
OZV  O3     O1   O  0  1  N  N  N  -14.932  -13.027  13.913   3.944  -0.733  -2.577  O3     OZV   1  
OZV  C4     C1   C  0  1  Y  N  N  -13.210  -11.654  20.429  -7.044  -0.850  -0.495  C4     OZV   2  
OZV  C5     C2   C  0  1  Y  N  N  -13.473  -12.567  21.455  -7.388  -1.874   0.403  C5     OZV   3  
OZV  C6     C3   C  0  1  Y  N  N  -14.443  -12.214  22.401  -8.615  -2.533   0.219  C6     OZV   4  
OZV  N1     N1   N  0  1  Y  N  N  -15.069  -11.039  22.286  -9.390  -2.158  -0.794  N1     OZV   5  
OZV  C8     C4   C  0  1  Y  N  N  -11.941  -13.443  20.213  -5.451  -1.110   1.007  C8     OZV   6  
OZV  N3     N2   N  0  1  Y  N  N  -13.881  -10.506  20.389  -7.884  -0.543  -1.478  N3     OZV   7  
OZV  O      O2   O  0  1  N  N  N  -12.679  -14.071  14.091   5.587  -2.135  -1.022  O      OZV   8  
OZV  C2     C5   C  0  1  Y  N  N  -14.786  -10.217  21.299  -9.023  -1.189  -1.612  C2     OZV   9  
OZV  N6     N3   N  0  1  N  N  N  -14.723  -13.086  23.425  -9.008  -3.551   1.071  N6     OZV  10  
OZV  O1     O3   O  0  1  N  N  N  -13.634  -13.487  11.858   6.292  -1.289  -3.329  O1     OZV  11  
OZV  O2     O4   O  0  1  N  N  N  -12.847  -11.822  13.580   6.056   0.451  -1.471  O2     OZV  12  
OZV  "C1'"  C6   C  0  1  N  N  R  -11.635  -11.660  18.466  -5.041   0.681  -0.722  "C1'"  OZV  13  
OZV  "C2'"  C7   C  0  1  N  N  R  -10.365  -10.834  18.795  -5.495   2.066  -0.193  "C2'"  OZV  14  
OZV  "C3'"  C8   C  0  1  N  N  S   -9.237  -11.681  18.167  -4.235   2.933  -0.432  "C3'"  OZV  15  
OZV  "C4'"  C9   C  0  1  N  N  R  -10.011  -12.268  16.972  -3.087   1.911  -0.539  "C4'"  OZV  16  
OZV  "C5'"  C10  C  0  1  N  N  N   -9.252  -13.411  16.308  -2.032   2.200   0.530  "C5'"  OZV  17  
OZV  N7     N4   N  0  1  Y  N  N  -12.674  -13.644  21.266  -6.373  -1.982   1.294  N7     OZV  18  
OZV  N9     N5   N  0  1  Y  N  N  -12.236  -12.232  19.668  -5.815  -0.391  -0.092  N9     OZV  19  
OZV  O01    O5   O  0  1  N  N  N  -10.478  -13.998  12.796   3.546  -1.387   0.481  O01    OZV  20  
OZV  O02    O6   O  0  1  N  N  N  -11.716   -9.804  14.214   6.223   0.465   1.042  O02    OZV  21  
OZV  O03    O7   O  0  1  N  N  N  -10.451  -11.793  11.869   3.363   0.249   2.469  O03    OZV  22  
OZV  O04    O8   O  0  1  N  N  N  -12.560  -11.441  15.867   5.936   2.688  -0.106  O04    OZV  23  
OZV  O1A    O9   O  0  1  N  N  N   -8.513  -14.870  14.163  -0.054   0.914   2.809  O1A    OZV  24  
OZV  "O2'"  O10  O  0  1  N  N  N  -10.436   -9.550  18.173  -6.605   2.559  -0.944  "O2'"  OZV  25  
OZV  O2A    O11  O  0  1  N  N  N   -6.328  -13.698  13.966   0.949   2.697   1.330  O2A    OZV  26  
OZV  "O3'"  O12  O  0  1  N  N  N   -8.136  -10.887  17.727  -4.362   3.675  -1.647  "O3'"  OZV  27  
OZV  O3A    O13  O  0  1  N  N  N   -8.497  -12.566  13.090   1.466   0.294   0.756  O3A    OZV  28  
OZV  O4     O14  O  0  1  N  N  N  -10.599  -12.063  14.342   3.974   0.979   0.070  O4     OZV  29  
OZV  "O4'"  O15  O  0  1  N  N  N  -11.214  -12.740  17.602  -3.654   0.608  -0.326  "O4'"  OZV  30  
OZV  O5     O16  O  0  1  N  N  N  -10.895  -15.532  14.783   4.794  -3.620   0.990  O5     OZV  31  
OZV  "O5'"  O17  O  0  1  N  N  N   -8.100  -12.851  15.683  -0.925   1.311   0.361  "O5'"  OZV  32  
OZV  O6     O18  O  0  1  N  N  N  -12.050  -15.951  12.634   5.888  -1.384   1.363  O6     OZV  33  
OZV  P01    P1   P  0  1  N  N  N  -11.852  -11.264  14.557   5.550   1.125  -0.099  P01    OZV  34  
OZV  P02    P2   P  0  1  N  N  N  -11.432  -14.908  13.520   4.964  -2.109   0.463  P02    OZV  35  
OZV  P1     P3   P  0  1  N  N  N  -13.555  -13.138  13.315   5.481  -0.936  -2.143  P1     OZV  36  
OZV  P2     P4   P  0  1  N  N  N  -10.000  -12.580  13.064   3.034   0.060   1.039  P2     OZV  37  
OZV  PA     P5   P  0  1  N  N  N   -7.910  -13.526  14.231   0.372   1.334   1.314  PA     OZV  38  
OZV  H1     H1   H  0  1  N  N  N  -15.583  -13.201  13.244   3.540  -1.518  -2.972  H1     OZV  39  
OZV  H2     H2   H  0  1  N  N  N  -11.206  -14.134  19.827  -4.530  -0.979   1.556  H2     OZV  40  
OZV  H3     H3   H  0  1  N  N  N  -15.313   -9.276  21.234  -9.683  -0.915  -2.422  H3     OZV  41  
OZV  H4     H4   H  0  1  N  N  N  -15.430  -12.694  24.014  -8.434  -3.816   1.806  H4     OZV  42  
OZV  H5     H5   H  0  1  N  N  N  -15.049  -13.952  23.046  -9.857  -3.998   0.933  H5     OZV  43  
OZV  H6     H6   H  0  1  N  N  N  -12.359  -11.014  17.949  -5.136   0.635  -1.807  H6     OZV  44  
OZV  H7     H7   H  0  1  N  N  N  -10.229  -10.760  19.884  -5.737   2.016   0.869  H7     OZV  45  
OZV  H8     H8   H  0  1  N  N  N   -8.926  -12.480  18.856  -4.070   3.606   0.409  H8     OZV  46  
OZV  H9     H9   H  0  1  N  N  N  -10.225  -11.477  16.238  -2.637   1.962  -1.530  H9     OZV  47  
OZV  H10    H10  H  0  1  N  N  N   -9.889  -13.898  15.555  -1.689   3.230   0.433  H10    OZV  48  
OZV  H11    H11  H  0  1  N  N  N   -8.948  -14.150  17.064  -2.467   2.054   1.519  H11    OZV  49  
OZV  H12    H12  H  0  1  N  N  N  -12.784  -10.590  16.224   6.885   2.859  -0.179  H12    OZV  50  
OZV  H13    H13  H  0  1  N  N  N   -7.837  -15.512  13.982  -0.441   0.030   2.874  H13    OZV  51  
OZV  H14    H14  H  0  1  N  N  N  -11.134   -9.043  18.571  -6.926   3.424  -0.651  H14    OZV  52  
OZV  H15    H15  H  0  1  N  N  N   -7.676  -10.537  18.481  -5.106   4.293  -1.654  H15    OZV  53  
OZV  H16    H16  H  0  1  N  N  N  -11.056  -16.468  14.767   5.618  -4.126   1.008  H16    OZV  54  
#   #
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
OZV  O1     P1     DOUB  N  N   1  
OZV  O03    P2     DOUB  N  N   2  
OZV  O6     P02    DOUB  N  N   3  
OZV  O01    P2     SING  N  N   4  
OZV  O01    P02    SING  N  N   5  
OZV  P2     O3A    SING  N  N   6  
OZV  P2     O4     SING  N  N   7  
OZV  O3A    PA     SING  N  N   8  
OZV  P1     O2     SING  N  N   9  
OZV  P1     O3     SING  N  N  10  
OZV  P1     O      SING  N  N  11  
OZV  P02    O      SING  N  N  12  
OZV  P02    O5     SING  N  N  13  
OZV  O2     P01    SING  N  N  14  
OZV  O2A    PA     DOUB  N  N  15  
OZV  O1A    PA     SING  N  N  16  
OZV  O02    P01    DOUB  N  N  17  
OZV  PA     "O5'"  SING  N  N  18  
OZV  O4     P01    SING  N  N  19  
OZV  P01    O04    SING  N  N  20  
OZV  "O5'"  "C5'"  SING  N  N  21  
OZV  "C5'"  "C4'"  SING  N  N  22  
OZV  "C4'"  "O4'"  SING  N  N  23  
OZV  "C4'"  "C3'"  SING  N  N  24  
OZV  "O4'"  "C1'"  SING  N  N  25  
OZV  "O3'"  "C3'"  SING  N  N  26  
OZV  "C3'"  "C2'"  SING  N  N  27  
OZV  "O2'"  "C2'"  SING  N  N  28  
OZV  "C1'"  "C2'"  SING  N  N  29  
OZV  "C1'"  N9     SING  N  N  30  
OZV  N9     C8     SING  Y  N  31  
OZV  N9     C4     SING  Y  N  32  
OZV  C8     N7     DOUB  Y  N  33  
OZV  N3     C4     DOUB  Y  N  34  
OZV  N3     C2     SING  Y  N  35  
OZV  C4     C5     SING  Y  N  36  
OZV  N7     C5     SING  Y  N  37  
OZV  C2     N1     DOUB  Y  N  38  
OZV  C5     C6     DOUB  Y  N  39  
OZV  N1     C6     SING  Y  N  40  
OZV  C6     N6     SING  N  N  41  
OZV  O3     H1     SING  N  N  42  
OZV  C8     H2     SING  N  N  43  
OZV  C2     H3     SING  N  N  44  
OZV  N6     H4     SING  N  N  45  
OZV  N6     H5     SING  N  N  46  
OZV  "C1'"  H6     SING  N  N  47  
OZV  "C2'"  H7     SING  N  N  48  
OZV  "C3'"  H8     SING  N  N  49  
OZV  "C4'"  H9     SING  N  N  50  
OZV  "C5'"  H10    SING  N  N  51  
OZV  "C5'"  H11    SING  N  N  52  
OZV  O04    H12    SING  N  N  53  
OZV  O1A    H13    SING  N  N  54  
OZV  "O2'"  H14    SING  N  N  55  
OZV  "O3'"  H15    SING  N  N  56  
OZV  O5     H16    SING  N  N  57  
#   #
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
OZV  SMILES            ACDLabs               12.01  "OP4(OP(OP(=O)(OP(O)(=O)OCC3C(C(C(n2c1c(c(N)ncn1)nc2)O3)O)O)OP(O4)(=O)O)(O)=O)=O"  
OZV  InChI             InChI                 1.03   "InChI=1S/C10H16N5O18P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-34(18,19)31-38(26)32-36(22,23)29-35(20,21)30-37(24,25)33-38/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1"  
OZV  InChIKey          InChI                 1.03   WWRLCZMRKAWYHG-KQYNXXCUSA-N  
OZV  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P]4(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O4)[C@@H](O)[C@H]3O"  
OZV  SMILES            CACTVS                3.385  "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P]4(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O4)[CH](O)[CH]3O"  
OZV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP4(=O)OP(=O)(OP(=O)(OP(=O)(O4)O)O)O)O)O)N"  
OZV  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP4(=O)OP(=O)(OP(=O)(OP(=O)(O4)O)O)O)O)O)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
OZV  "SYSTEMATIC NAME"  ACDLabs               12.01  "5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine"  
OZV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [4,6,8-tris(oxidanyl)-2,4,6,8-tetrakis(oxidanylidene)-1,3,5,7,2$l^{5},4$l^{5},6$l^{5},8$l^{5}-tetraoxatetraphosphocan-2-yl] 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
OZV  "Create component"  2019-07-22  RCSB  
OZV  "Initial release"   2019-11-06  RCSB  
##
