data_H5O
#

_chem_comp.id                                   H5O
_chem_comp.name                                 "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H27 F3 N8 O6 S"
_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                   2021-06-18
_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                       636.603
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H5O
_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       7DF5
_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
H5O  C13  C1   C  0  1  Y  N  N    6.236   9.046  64.063    8.159   1.286   1.792  C13  H5O   1  
H5O  C18  C2   C  0  1  N  N  S   -6.651  10.312  61.650   -5.024  -1.297   0.306  C18  H5O   2  
H5O  C17  C3   C  0  1  N  N  N   -7.059  11.113  60.375   -5.232  -1.804  -1.123  C17  H5O   3  
H5O  C16  C4   C  0  1  N  N  N   -4.806  11.049  59.414   -2.880  -1.704  -1.582  C16  H5O   4  
H5O  C15  C5   C  0  1  N  N  R   -4.354  10.289  60.696   -2.578  -1.193  -0.171  C15  H5O   5  
H5O  C19  C6   C  0  1  N  N  R   -5.132  10.609  61.957   -3.782  -0.401   0.346  C19  H5O   6  
H5O  C20  C7   C  0  1  Y  N  N   -7.532  11.778  63.570   -6.954   0.260  -0.068  C20  H5O   7  
H5O  C21  C8   C  0  1  Y  N  N   -8.408  11.299  64.516   -7.930   0.778   0.733  C21  H5O   8  
H5O  C22  C9   C  0  1  Y  N  N   -8.821  11.676  65.713   -9.019   1.703   0.326  C22  H5O   9  
H5O  C23  C10  C  0  1  Y  N  N   -8.371  12.920  66.318   -9.957   2.159   1.255  C23  H5O  10  
H5O  C24  C11  C  0  1  Y  N  N   -9.444  12.189  68.239  -10.981   3.371  -0.406  C24  H5O  11  
H5O  C11  C12  C  0  1  Y  N  N    7.465   9.226  62.074    9.020   2.086  -0.304  C11  H5O  12  
H5O  C12  C13  C  0  1  Y  N  N    7.392   9.246  63.427    9.138   1.954   1.071  C12  H5O  13  
H5O  F2   F1   F  0  1  N  N  N    6.218   9.016  65.391    8.278   1.158   3.132  F2   H5O  14  
H5O  F1   F2   F  0  1  N  N  N    8.488   9.469  64.163   10.207   2.476   1.710  F1   H5O  15  
H5O  F    F3   F  0  1  N  N  N    8.622   9.409  61.477    9.976   2.738  -1.003  F    H5O  16  
H5O  C10  C14  C  0  1  Y  N  N    6.302   9.033  61.275    7.927   1.553  -0.961  C10  H5O  17  
H5O  C14  C15  C  0  1  Y  N  N    5.085   8.857  63.311    7.061   0.755   1.143  C14  H5O  18  
H5O  C9   C16  C  0  1  Y  N  N    5.083   8.862  61.968    6.940   0.887  -0.239  C9   H5O  19  
H5O  C8   C17  C  0  1  Y  N  N    3.891   8.640  61.171    5.764   0.313  -0.941  C8   H5O  20  
H5O  C7   C18  C  0  1  Y  N  N    2.585   8.636  61.585    4.722  -0.363  -0.375  C7   H5O  21  
H5O  N1   N1   N  0  1  Y  N  N    3.903   8.296  59.883    5.509   0.360  -2.260  N1   H5O  22  
H5O  N2   N2   N  0  1  Y  N  N    2.689   8.089  59.456    4.396  -0.241  -2.489  N2   H5O  23  
H5O  N    N3   N  0  1  Y  N  N    1.868   8.330  60.473    3.895  -0.692  -1.393  N    H5O  24  
H5O  C6   C19  C  0  1  N  N  S    0.460   8.180  60.266    2.635  -1.431  -1.268  C6   H5O  25  
H5O  C1   C20  C  0  1  N  N  R   -0.297   9.499  60.616    1.505  -0.460  -0.913  C1   H5O  26  
H5O  O    O1   O  0  1  N  N  N    0.158  10.501  59.734    1.330   0.478  -1.976  O    H5O  27  
H5O  C    C21  C  0  1  N  N  N    0.689  11.677  60.307    0.855   1.757  -1.551  C    H5O  28  
H5O  C5   C22  C  0  1  N  N  R   -0.101   7.029  61.150    2.763  -2.477  -0.156  C5   H5O  29  
H5O  O3   O2   O  0  1  N  N  N    0.122   7.285  62.523    3.127  -1.833   1.066  O3   H5O  30  
H5O  C3   C23  C  0  1  N  N  R   -1.593   6.936  60.886    1.419  -3.189   0.020  C3   H5O  31  
H5O  C4   C24  C  0  1  N  N  N   -2.226   5.851  61.699    1.522  -4.194   1.169  C4   H5O  32  
H5O  O2   O3   O  0  1  N  N  N   -3.644   5.721  61.374    0.306  -4.940   1.259  O2   H5O  33  
H5O  O1   O4   O  0  1  N  N  N   -2.224   8.179  61.252    0.407  -2.226   0.318  O1   H5O  34  
H5O  C2   C25  C  0  1  N  N  S   -1.755   9.259  60.448    0.210  -1.250  -0.707  C2   H5O  35  
H5O  S    S1   S  0  1  N  N  N   -2.643  10.747  61.027   -1.118  -0.116  -0.216  S    H5O  36  
H5O  O5   O5   O  0  1  N  N  N   -4.848   9.875  63.085   -3.538   0.017   1.691  O5   H5O  37  
H5O  O4   O6   O  0  1  N  N  N   -6.213  10.782  59.240   -4.064  -2.504  -1.554  O4   H5O  38  
H5O  N3   N4   N  0  1  Y  N  N   -7.462  10.674  62.799   -6.197  -0.528   0.729  N3   H5O  39  
H5O  N5   N5   N  0  1  Y  N  N   -8.266   9.667  63.228   -6.680  -0.488   1.921  N5   H5O  40  
H5O  N4   N6   N  0  1  Y  N  N   -8.847  10.057  64.274   -7.709   0.283   1.963  N4   H5O  41  
H5O  C25  C26  C  0  1  Y  N  N   -9.680  10.702  66.465   -9.128   2.146  -0.994  C25  H5O  42  
H5O  N7   N7   N  0  1  Y  N  N   -9.988  10.950  67.766  -10.112   2.969  -1.313  N7   H5O  43  
H5O  N6   N8   N  0  1  Y  N  N   -8.692  13.181  67.580  -10.910   2.981   0.851  N6   H5O  44  
H5O  H6   H1   H  0  1  N  N  N   -6.758   9.238  61.438   -4.883  -2.145   0.977  H6   H5O  45  
H5O  H21  H2   H  0  1  N  N  N   -6.969  12.189  60.586   -6.090  -2.476  -1.149  H21  H5O  46  
H5O  H20  H3   H  0  1  N  N  N   -8.103  10.875  60.123   -5.414  -0.958  -1.786  H20  H5O  47  
H5O  H18  H4   H  0  1  N  N  N   -4.242  10.687  58.542   -3.031  -0.856  -2.251  H18  H5O  48  
H5O  H19  H5   H  0  1  N  N  N   -4.639  12.129  59.536   -2.043  -2.304  -1.939  H19  H5O  49  
H5O  H5   H6   H  0  1  N  N  N   -4.364   9.205  60.507   -2.386  -2.039   0.489  H5   H5O  50  
H5O  H7   H7   H  0  1  N  N  N   -5.035  11.685  62.163   -3.943   0.473  -0.285  H7   H5O  51  
H5O  H23  H8   H  0  1  N  N  N   -7.050  12.740  63.474   -6.817   0.439  -1.124  H23  H5O  52  
H5O  H24  H9   H  0  1  N  N  N   -7.783  13.623  65.747   -9.906   1.844   2.287  H24  H5O  53  
H5O  H25  H10  H  0  1  N  N  N   -9.645  12.398  69.279  -11.773   4.043  -0.702  H25  H5O  54  
H5O  H16  H11  H  0  1  N  N  N    6.350   9.018  60.196    7.836   1.657  -2.032  H16  H5O  55  
H5O  H17  H12  H  0  1  N  N  N    4.150   8.699  63.828    6.297   0.239   1.706  H17  H5O  56  
H5O  H15  H13  H  0  1  N  N  N    2.208   8.833  62.578    4.585  -0.588   0.672  H15  H5O  57  
H5O  H4   H14  H  0  1  N  N  N    0.259   7.936  59.212    2.408  -1.926  -2.212  H4   H5O  58  
H5O  H    H15  H  0  1  N  N  N   -0.081   9.767  61.661    1.757   0.072   0.004  H    H5O  59  
H5O  H8   H16  H  0  1  N  N  N    1.002  12.366  59.508    0.748   2.411  -2.416  H8   H5O  60  
H5O  H10  H17  H  0  1  N  N  N   -0.079  12.161  60.928   -0.112   1.641  -1.062  H10  H5O  61  
H5O  H9   H18  H  0  1  N  N  N    1.558  11.421  60.931    1.566   2.194  -0.850  H9   H5O  62  
H5O  H3   H19  H  0  1  N  N  N    0.379   6.086  60.848    3.529  -3.204  -0.427  H3   H5O  63  
H5O  H14  H20  H  0  1  N  N  N   -0.229   6.569  63.040    3.225  -2.437   1.815  H14  H5O  64  
H5O  H2   H21  H  0  1  N  N  N   -1.755   6.731  59.818    1.162  -3.714  -0.900  H2   H5O  65  
H5O  H11  H22  H  0  1  N  N  N   -1.718   4.898  61.487    2.353  -4.874   0.984  H11  H5O  66  
H5O  H12  H23  H  0  1  N  N  N   -2.121   6.093  62.767    1.691  -3.660   2.105  H12  H5O  67  
H5O  H13  H24  H  0  1  N  N  N   -4.028   5.029  61.899    0.300  -5.598   1.968  H13  H5O  68  
H5O  H1   H25  H  0  1  N  N  N   -2.013   9.124  59.387   -0.063  -1.749  -1.637  H1   H5O  69  
H5O  H22  H26  H  0  1  N  N  N   -5.398  10.169  63.802   -2.764   0.589   1.790  H22  H5O  70  
H5O  H26  H27  H  0  1  N  N  N  -10.050   9.812  65.977   -8.420   1.821  -1.742  H26  H5O  71  
#   #
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
H5O  O4   C16  SING  N  N   1  
H5O  O4   C17  SING  N  N   2  
H5O  C16  C15  SING  N  N   3  
H5O  N2   N1   DOUB  Y  N   4  
H5O  N2   N    SING  Y  N   5  
H5O  O    C    SING  N  N   6  
H5O  O    C1   SING  N  N   7  
H5O  N1   C8   SING  Y  N   8  
H5O  C6   N    SING  N  N   9  
H5O  C6   C1   SING  N  N  10  
H5O  C6   C5   SING  N  N  11  
H5O  C17  C18  SING  N  N  12  
H5O  C2   C1   SING  N  N  13  
H5O  C2   S    SING  N  N  14  
H5O  C2   O1   SING  N  N  15  
H5O  N    C7   SING  Y  N  16  
H5O  C15  S    SING  N  N  17  
H5O  C15  C19  SING  N  N  18  
H5O  C3   C5   SING  N  N  19  
H5O  C3   O1   SING  N  N  20  
H5O  C3   C4   SING  N  N  21  
H5O  C5   O3   SING  N  N  22  
H5O  C8   C7   DOUB  Y  N  23  
H5O  C8   C9   SING  N  N  24  
H5O  C10  C9   DOUB  Y  N  25  
H5O  C10  C11  SING  Y  N  26  
H5O  O2   C4   SING  N  N  27  
H5O  F    C11  SING  N  N  28  
H5O  C18  C19  SING  N  N  29  
H5O  C18  N3   SING  N  N  30  
H5O  C19  O5   SING  N  N  31  
H5O  C9   C14  SING  Y  N  32  
H5O  C11  C12  DOUB  Y  N  33  
H5O  N3   N5   SING  Y  N  34  
H5O  N3   C20  SING  Y  N  35  
H5O  N5   N4   DOUB  Y  N  36  
H5O  C14  C13  DOUB  Y  N  37  
H5O  C12  C13  SING  Y  N  38  
H5O  C12  F1   SING  N  N  39  
H5O  C20  C21  DOUB  Y  N  40  
H5O  C13  F2   SING  N  N  41  
H5O  N4   C21  SING  Y  N  42  
H5O  C21  C22  SING  N  N  43  
H5O  C22  C23  DOUB  Y  N  44  
H5O  C22  C25  SING  Y  N  45  
H5O  C23  N6   SING  Y  N  46  
H5O  C25  N7   DOUB  Y  N  47  
H5O  N6   C24  DOUB  Y  N  48  
H5O  N7   C24  SING  Y  N  49  
H5O  C18  H6   SING  N  N  50  
H5O  C17  H21  SING  N  N  51  
H5O  C17  H20  SING  N  N  52  
H5O  C16  H18  SING  N  N  53  
H5O  C16  H19  SING  N  N  54  
H5O  C15  H5   SING  N  N  55  
H5O  C19  H7   SING  N  N  56  
H5O  C20  H23  SING  N  N  57  
H5O  C23  H24  SING  N  N  58  
H5O  C24  H25  SING  N  N  59  
H5O  C10  H16  SING  N  N  60  
H5O  C14  H17  SING  N  N  61  
H5O  C7   H15  SING  N  N  62  
H5O  C6   H4   SING  N  N  63  
H5O  C1   H    SING  N  N  64  
H5O  C    H8   SING  N  N  65  
H5O  C    H10  SING  N  N  66  
H5O  C    H9   SING  N  N  67  
H5O  C5   H3   SING  N  N  68  
H5O  O3   H14  SING  N  N  69  
H5O  C3   H2   SING  N  N  70  
H5O  C4   H11  SING  N  N  71  
H5O  C4   H12  SING  N  N  72  
H5O  O2   H13  SING  N  N  73  
H5O  C2   H1   SING  N  N  74  
H5O  O5   H22  SING  N  N  75  
H5O  C25  H26  SING  N  N  76  
#   #
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
H5O  InChI             InChI                 1.03   "InChI=1S/C26H27F3N8O6S/c1-41-25-22(37-7-16(32-35-37)12-2-14(27)21(29)15(28)3-12)24(40)19(8-38)43-26(25)44-20-10-42-9-18(23(20)39)36-6-17(33-34-36)13-4-30-11-31-5-13/h2-7,11,18-20,22-26,38-40H,8-10H2,1H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1"  
H5O  InChIKey          InChI                 1.03   XUWUKOCAMCFANQ-COQUQQDQSA-N  
H5O  SMILES_CANONICAL  CACTVS                3.385  "CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@@H]4COC[C@@H]([C@H]4O)n5cc(nn5)c6cncnc6"  
H5O  SMILES            CACTVS                3.385  "CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH]4COC[CH]([CH]4O)n5cc(nn5)c6cncnc6"  
H5O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1S[C@@H]2COC[C@@H]([C@H]2O)n3cc(nn3)c4cncnc4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F"  
H5O  SMILES            "OpenEye OEToolkits"  2.0.7  "COC1C(C(C(OC1SC2COCC(C2O)n3cc(nn3)c4cncnc4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F"  
#
_pdbx_chem_comp_identifier.comp_id          H5O
_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~{S},5~{R},6~{S})-2-(hydroxymethyl)-5-methoxy-6-[(3~{R},4~{R},5~{S})-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H5O  "Create component"  2020-11-13  PDBJ  
H5O  "Initial release"   2021-06-23  RCSB  
##
