data_H5F
#

_chem_comp.id                                   H5F
_chem_comp.name                                 "6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H13 N5 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-12
_chem_comp.pdbx_modified_date                   2022-01-28
_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                       283.241
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H5F
_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       7DGA
_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
H5F  C01  C1   C  0  1  N  N  N  21.943  34.003  6.221   0.308   1.593   0.885  C01  H5F   1  
H5F  C03  C2   C  0  1  N  N  N  21.726  34.224  4.020   2.326   0.960   0.403  C03  H5F   2  
H5F  C04  C3   C  0  1  N  N  N  21.874  34.441  2.525   3.700   0.784   0.220  C04  H5F   3  
H5F  C06  C4   C  0  1  N  N  N  19.468  33.979  2.208   3.245  -1.225  -0.914  C06  H5F   4  
H5F  C09  C5   C  0  1  N  N  N  20.490  33.898  4.537   1.447  -0.016  -0.108  C09  H5F   5  
H5F  C11  C6   C  0  1  N  N  R  19.556  33.425  6.822  -1.068  -0.278  -0.111  C11  H5F   6  
H5F  C12  C7   C  0  1  N  N  R  18.090  33.952  6.684  -1.810  -0.695   1.184  C12  H5F   7  
H5F  C13  C8   C  0  1  N  N  S  17.451  33.098  7.392  -3.278  -0.788   0.701  C13  H5F   8  
H5F  C14  C9   C  0  1  N  N  R  18.188  31.664  7.083  -3.309   0.069  -0.579  C14  H5F   9  
H5F  C16  C10  C  0  1  N  N  N  17.319  30.770  6.186  -4.335   1.194  -0.428  C16  H5F  10  
H5F  N02  N1   N  0  1  N  N  N  22.615  34.295  5.060   1.562   1.913   0.999  N02  H5F  11  
H5F  N05  N2   N  0  1  N  N  N  20.751  34.310  1.671   4.129  -0.326  -0.447  N05  H5F  12  
H5F  N08  N3   N  0  1  N  N  N  19.322  33.768  3.650   1.937  -1.073  -0.748  N08  H5F  13  
H5F  N10  N4   N  0  1  N  N  N  20.627  33.757  5.887   0.185   0.409   0.212  N10  H5F  14  
H5F  N20  N5   N  0  1  N  N  N  23.193  34.797  1.952   4.593   1.703   0.698  N20  H5F  15  
H5F  O07  O1   O  0  1  N  N  N  18.527  33.888  1.484   3.657  -2.209  -1.508  O07  H5F  16  
H5F  O15  O2   O  0  1  N  N  N  19.352  31.941  6.519  -1.994   0.623  -0.754  O15  H5F  17  
H5F  O17  O3   O  0  1  N  N  N  17.030  31.405  4.977  -4.441   1.911  -1.659  O17  H5F  18  
H5F  O18  O4   O  0  1  N  N  N  17.620  33.427  8.748  -3.622  -2.142   0.405  O18  H5F  19  
H5F  O19  O5   O  0  1  N  N  N  17.989  35.309  7.219  -1.346  -1.963   1.652  O19  H5F  20  
H5F  H1   H1   H  0  1  N  N  N  22.367  33.972  7.214  -0.517   2.174   1.269  H1   H5F  21  
H5F  H2   H2   H  0  1  N  N  N  19.892  33.551  7.862  -0.877  -1.146  -0.741  H2   H5F  22  
H5F  H3   H3   H  0  1  N  N  N  17.804  33.938  5.622  -1.702   0.066   1.957  H3   H5F  23  
H5F  H4   H4   H  0  1  N  N  N  16.387  33.006  7.126  -3.953  -0.379   1.453  H4   H5F  24  
H5F  H5   H5   H  0  1  N  N  N  18.322  31.156  8.049  -3.566  -0.554  -1.436  H5   H5F  25  
H5F  H6   H6   H  0  1  N  N  N  16.377  30.544  6.708  -5.305   0.768  -0.171  H6   H5F  26  
H5F  H7   H7   H  0  1  N  N  N  17.858  29.834  5.981  -4.015   1.873   0.362  H7   H5F  27  
H5F  H9   H9   H  0  1  N  N  N  23.872  34.849  2.684   4.275   2.488   1.170  H9   H5F  28  
H5F  H10  H10  H  0  1  N  N  N  23.468  34.099  1.291   5.544   1.570   0.564  H10  H5F  29  
H5F  H11  H11  H  0  1  N  N  N  16.493  30.835  4.440  -5.075   2.640  -1.637  H11  H5F  30  
H5F  H12  H12  H  0  1  N  N  N  17.151  32.801  9.287  -4.532  -2.259   0.098  H12  H5F  31  
H5F  H13  H13  H  0  1  N  N  N  17.095  35.619  7.130  -1.781  -2.268   2.460  H13  H5F  32  
H5F  H14  H14  H  0  1  N  N  N  20.856  34.450  0.686   5.079  -0.468  -0.586  H14  H5F  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
H5F  O07  C06  DOUB  N  N   1  
H5F  N05  C06  SING  N  N   2  
H5F  N05  C04  SING  N  N   3  
H5F  N20  C04  SING  N  N   4  
H5F  C06  N08  SING  N  N   5  
H5F  C04  C03  DOUB  N  N   6  
H5F  N08  C09  DOUB  N  N   7  
H5F  C03  C09  SING  N  N   8  
H5F  C03  N02  SING  N  N   9  
H5F  C09  N10  SING  N  N  10  
H5F  O17  C16  SING  N  N  11  
H5F  N02  C01  DOUB  N  N  12  
H5F  N10  C01  SING  N  N  13  
H5F  N10  C11  SING  N  N  14  
H5F  C16  C14  SING  N  N  15  
H5F  O15  C11  SING  N  N  16  
H5F  O15  C14  SING  N  N  17  
H5F  C12  C11  SING  N  N  18  
H5F  C12  O19  SING  N  N  19  
H5F  C12  C13  SING  N  N  20  
H5F  C14  C13  SING  N  N  21  
H5F  C13  O18  SING  N  N  22  
H5F  C01  H1   SING  N  N  23  
H5F  C11  H2   SING  N  N  24  
H5F  C12  H3   SING  N  N  25  
H5F  C13  H4   SING  N  N  26  
H5F  C14  H5   SING  N  N  27  
H5F  C16  H6   SING  N  N  28  
H5F  C16  H7   SING  N  N  29  
H5F  N20  H9   SING  N  N  30  
H5F  N20  H10  SING  N  N  31  
H5F  O17  H11  SING  N  N  32  
H5F  O18  H12  SING  N  N  33  
H5F  O19  H13  SING  N  N  34  
H5F  N05  H14  SING  N  N  35  
#   #
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
H5F  InChI             InChI                 1.03   "InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1"  
H5F  InChIKey          InChI                 1.03   MIKUYHXYGGJMLM-UUOKFMHZSA-N  
H5F  SMILES_CANONICAL  CACTVS                3.385  "NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(=O)N1"  
H5F  SMILES            CACTVS                3.385  "NC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC(=O)N1"  
H5F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N"  
H5F  SMILES            "OpenEye OEToolkits"  2.0.7  "C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          H5F
_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       "6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-purin-2-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H5F  "Create component"  2020-11-12  PDBJ  
H5F  "Initial release"   2022-02-02  RCSB  
##
