data_AT9
#

_chem_comp.id                                   AT9
_chem_comp.name                                 "[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H17 F N5 O13 P3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        AT-9010
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-16
_chem_comp.pdbx_modified_date                   2022-02-11
_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                       539.198
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AT9
_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       7ED5
_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
AT9  "C1'"  C1   C  0  1  N  N  R  131.308  131.776  129.694  -3.118  -0.363   0.677  "C1'"  AT9   1  
AT9  C2     C2   C  0  1  N  N  N  133.789  130.779  133.046  -7.061   1.679   1.258  C2     AT9   2  
AT9  "C2'"  C3   C  0  1  N  N  R  131.727  131.246  128.311  -3.536  -1.828   0.912  "C2'"  AT9   3  
AT9  C3     C4   C  0  1  N  N  N  131.754  129.728  128.208  -4.755  -2.181   0.057  C3     AT9   4  
AT9  "C3'"  C5   C  0  1  N  N  R  130.771  131.918  127.321  -2.304  -2.651   0.464  "C3'"  AT9   5  
AT9  C4     C6   C  0  1  Y  N  N  131.968  130.580  131.798  -5.243   0.872   0.084  C4     AT9   6  
AT9  "C4'"  C7   C  0  1  N  N  R  129.649  132.515  128.152  -1.166  -1.602   0.546  "C4'"  AT9   7  
AT9  C5     C8   C  0  1  Y  N  N  131.396  129.609  132.584  -5.789   1.346  -1.114  C5     AT9   8  
AT9  "C5'"  C9   C  0  1  N  N  N  128.316  131.812  128.070  -0.016  -1.980  -0.390  "C5'"  AT9   9  
AT9  C6     C10  C  0  1  N  N  N  132.083  129.158  133.735  -7.038   2.008  -1.074  C6     AT9  10  
AT9  C8     C11  C  0  1  Y  N  N  130.023  129.960  130.986  -3.901   0.398  -1.599  C8     AT9  11  
AT9  F4     F1   F  0  1  N  N  N  132.981  131.681  128.053  -3.809  -2.049   2.266  F4     AT9  12  
AT9  N1     N1   N  0  1  N  N  N  133.297  129.818  133.890  -7.646   2.159   0.123  N1     AT9  13  
AT9  N2     N2   N  0  1  N  N  N  134.978  131.295  133.368  -7.702   1.846   2.459  N2     AT9  14  
AT9  N3     N3   N  0  1  N  N  N  133.153  131.210  131.960  -5.903   1.058   1.233  N3     AT9  15  
AT9  N7     N4   N  0  1  Y  N  N  130.166  129.224  132.064  -4.922   1.025  -2.106  N7     AT9  16  
AT9  N9     N5   N  0  1  Y  N  N  131.097  130.794  130.767  -4.055   0.279  -0.248  N9     AT9  17  
AT9  O1A    O1   O  0  1  N  N  N  126.340  129.922  128.445   2.155  -0.896  -2.597  O1A    AT9  18  
AT9  O1B    O2   O  0  1  N  N  N  127.015  126.525  126.088   5.364   0.864  -2.071  O1B    AT9  19  
AT9  O1G    O3   O  0  1  N  N  N  124.287  126.932  122.434   7.880   0.252   1.155  O1G    AT9  20  
AT9  O2A    O4   O  0  1  N  N  N  128.292  128.317  128.080   3.027  -2.510  -0.864  O2A    AT9  21  
AT9  O2B    O5   O  0  1  N  N  N  128.224  127.980  124.340   5.758  -1.134  -0.580  O2B    AT9  22  
AT9  O2G    O6   O  0  1  N  N  N  125.951  125.388  123.479   7.758   2.572   0.170  O2G    AT9  23  
AT9  "O3'"  O7   O  0  1  N  N  N  131.426  132.964  126.619  -2.061  -3.737   1.359  "O3'"  AT9  24  
AT9  O3A    O8   O  0  1  N  N  N  126.830  129.030  126.144   3.478  -0.056  -0.487  O3A    AT9  25  
AT9  O3B    O9   O  0  1  N  N  N  125.729  127.723  124.319   5.594   1.124   0.535  O3B    AT9  26  
AT9  O3G    O10  O  0  1  N  N  N  123.911  126.088  124.759   6.906   2.073   2.606  O3G    AT9  27  
AT9  "O4'"  O11  O  0  1  N  N  N  130.112  132.525  129.521  -1.799  -0.379   0.106  "O4'"  AT9  28  
AT9  "O5'"  O12  O  0  1  N  N  N  128.394  130.668  127.188   1.066  -1.063  -0.210  "O5'"  AT9  29  
AT9  O6     O13  O  0  1  N  N  N  131.730  128.308  134.560  -7.550   2.438  -2.093  O6     AT9  30  
AT9  PA     P1   P  0  1  N  N  N  127.445  129.434  127.570   2.444  -1.161  -1.036  PA     AT9  31  
AT9  PB     P2   P  0  1  N  N  N  127.048  127.738  125.224   5.064   0.171  -0.649  PB     AT9  32  
AT9  PG     P3   P  0  1  N  N  N  124.924  126.465  123.711   7.052   1.478   1.117  PG     AT9  33  
AT9  H1     H1   H  0  1  N  N  N  132.100  132.464  130.024  -3.106   0.175   1.625  H1     AT9  34  
AT9  H2     H2   H  0  1  N  N  N  132.460  129.322  128.947  -4.511  -2.047  -0.997  H2     AT9  35  
AT9  H3     H3   H  0  1  N  N  N  130.748  129.329  128.405  -5.036  -3.219   0.235  H3     AT9  36  
AT9  H4     H4   H  0  1  N  N  N  132.073  129.435  127.197  -5.587  -1.528   0.323  H4     AT9  37  
AT9  H5     H5   H  0  1  N  N  N  130.364  131.166  126.629  -2.428  -3.011  -0.558  H5     AT9  38  
AT9  H6     H6   H  0  1  N  N  N  129.503  133.554  127.822  -0.810  -1.500   1.571  H6     AT9  39  
AT9  H7     H7   H  0  1  N  N  N  127.561  132.513  127.685   0.322  -2.990  -0.161  H7     AT9  40  
AT9  H8     H8   H  0  1  N  N  N  128.024  131.474  129.075  -0.360  -1.938  -1.424  H8     AT9  41  
AT9  H9     H9   H  0  1  N  N  N  129.158  129.916  130.341  -3.058   0.026  -2.163  H9     AT9  42  
AT9  H10    H10  H  0  1  N  N  N  133.856  129.571  134.681  -8.503   2.609   0.176  H10    AT9  43  
AT9  H11    H11  H  0  1  N  N  N  135.388  132.003  132.793  -8.559   2.299   2.493  H11    AT9  44  
AT9  H12    H12  H  0  1  N  N  N  135.458  130.973  134.184  -7.299   1.511   3.275  H12    AT9  45  
AT9  H13    H13  H  0  1  N  N  N  126.331  129.422  129.253   1.771  -0.028  -2.784  H13    AT9  46  
AT9  H14    H14  H  0  1  N  N  N  127.809  126.020  125.956   4.939   1.725  -2.187  H14    AT9  47  
AT9  H15    H15  H  0  1  N  N  N  126.008  125.199  122.550   7.269   3.404   0.098  H15    AT9  48  
AT9  H16    H16  H  0  1  N  N  N  132.131  132.602  126.095  -1.249  -4.228   1.172  H16    AT9  49  
AT9  H17    H17  H  0  1  N  N  N  123.035  126.217  124.414   7.747   2.309   3.020  H17    AT9  50  
#   #
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
AT9  O1G    PG     DOUB  N  N   1  
AT9  O2G    PG     SING  N  N   2  
AT9  PG     O3B    SING  N  N   3  
AT9  PG     O3G    SING  N  N   4  
AT9  O3B    PB     SING  N  N   5  
AT9  O2B    PB     DOUB  N  N   6  
AT9  PB     O1B    SING  N  N   7  
AT9  PB     O3A    SING  N  N   8  
AT9  O3A    PA     SING  N  N   9  
AT9  "O3'"  "C3'"  SING  N  N  10  
AT9  "O5'"  PA     SING  N  N  11  
AT9  "O5'"  "C5'"  SING  N  N  12  
AT9  "C3'"  "C4'"  SING  N  N  13  
AT9  "C3'"  "C2'"  SING  N  N  14  
AT9  PA     O2A    DOUB  N  N  15  
AT9  PA     O1A    SING  N  N  16  
AT9  F4     "C2'"  SING  N  N  17  
AT9  "C5'"  "C4'"  SING  N  N  18  
AT9  "C4'"  "O4'"  SING  N  N  19  
AT9  C3     "C2'"  SING  N  N  20  
AT9  "C2'"  "C1'"  SING  N  N  21  
AT9  "O4'"  "C1'"  SING  N  N  22  
AT9  "C1'"  N9     SING  N  N  23  
AT9  N9     C8     SING  Y  N  24  
AT9  N9     C4     SING  Y  N  25  
AT9  C8     N7     DOUB  Y  N  26  
AT9  C4     N3     SING  N  N  27  
AT9  C4     C5     DOUB  Y  N  28  
AT9  N3     C2     DOUB  N  N  29  
AT9  N7     C5     SING  Y  N  30  
AT9  C5     C6     SING  N  N  31  
AT9  C2     N2     SING  N  N  32  
AT9  C2     N1     SING  N  N  33  
AT9  C6     N1     SING  N  N  34  
AT9  C6     O6     DOUB  N  N  35  
AT9  "C1'"  H1     SING  N  N  36  
AT9  C3     H2     SING  N  N  37  
AT9  C3     H3     SING  N  N  38  
AT9  C3     H4     SING  N  N  39  
AT9  "C3'"  H5     SING  N  N  40  
AT9  "C4'"  H6     SING  N  N  41  
AT9  "C5'"  H7     SING  N  N  42  
AT9  "C5'"  H8     SING  N  N  43  
AT9  C8     H9     SING  N  N  44  
AT9  N1     H10    SING  N  N  45  
AT9  N2     H11    SING  N  N  46  
AT9  N2     H12    SING  N  N  47  
AT9  O1A    H13    SING  N  N  48  
AT9  O1B    H14    SING  N  N  49  
AT9  O2G    H15    SING  N  N  50  
AT9  "O3'"  H16    SING  N  N  51  
AT9  O3G    H17    SING  N  N  52  
#   #
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
AT9  InChI             InChI                 1.03   "InChI=1S/C11H17FN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1"  
AT9  InChIKey          InChI                 1.03   GFEXCNGIPRYQFE-GITKWUPZSA-N  
AT9  SMILES_CANONICAL  CACTVS                3.385  "C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N"  
AT9  SMILES            CACTVS                3.385  "C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N"  
AT9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F"  
AT9  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F"  
#
_pdbx_chem_comp_identifier.comp_id          AT9
_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~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AT9
_pdbx_chem_comp_synonyms.name        AT-9010
_pdbx_chem_comp_synonyms.provenance  AUTHOR
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AT9  "Create component"  2021-03-16  PDBJ  
AT9  "Initial release"   2022-02-16  RCSB  
##
