data_O1T
#

_chem_comp.id                                   O1T
_chem_comp.name                                 "[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H24 Cl F N4 O9 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-21
_chem_comp.pdbx_modified_date                   2020-04-17
_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                       580.825
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O1T
_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       6XUQ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
O1T  N1   N1   N   0  1  Y  N  N  -13.896  20.223  -33.903   -0.767  -0.042   1.167  N1   O1T   1  
O1T  N3   N2   N   0  1  N  N  N  -11.203  23.444  -35.566   -4.763  -0.707  -0.393  N3   O1T   2  
O1T  C4   C1   C   0  1  N  N  N  -17.976  17.650  -29.479    6.264  -1.306  -1.210  C4   O1T   3  
O1T  C5   C2   C   0  1  N  N  R  -15.572  19.195  -35.414    0.637   1.965   0.451  C5   O1T   4  
O1T  C6   C3   C   0  1  Y  N  N  -13.012  21.197  -33.984   -1.948  -0.526   0.911  C6   O1T   5  
O1T  C7   C4   C   0  1  Y  N  N  -13.040  21.818  -35.258   -2.589   0.323  -0.020  C7   O1T   6  
O1T  C8   C5   C   0  1  Y  N  N  -14.040  21.131  -35.954   -1.695   1.369  -0.310  C8   O1T   7  
O1T  C10  C6   C   0  1  Y  N  N  -12.858  23.171  -37.264   -4.151   1.335  -1.533  C10  O1T   8  
O1T  C13  C7   C   0  1  Y  N  N  -11.279  25.379  -33.959   -7.062  -1.467  -0.223  C13  O1T   9  
O1T  C15  C8   C   0  1  Y  N  N  -12.759  26.878  -32.766   -9.267  -1.699   0.679  C15  O1T  10  
O1T  C17  C9   C   0  1  Y  N  N  -11.053  27.777  -34.210   -7.585  -3.329   1.188  C17  O1T  11  
O1T  F    F1   F   0  1  N  N  N  -12.566  29.198  -33.100   -9.771  -3.546   2.076  F    O1T  12  
O1T  C18  C10  C   0  1  Y  N  N  -10.646  26.488  -34.516   -6.676  -2.630   0.417  C18  O1T  13  
O1T  C16  C11  C   0  1  Y  N  N  -12.111  27.936  -33.350   -8.882  -2.864   1.321  C16  O1T  14  
O1T  C14  C12  C   0  1  Y  N  N  -12.336  25.596  -33.079   -8.357  -1.002  -0.092  C14  O1T  15  
O1T  C12  C13  C   0  1  N  N  S  -10.801  23.966  -34.259   -6.068  -0.702  -1.059  C12  O1T  16  
O1T  C19  C14  C   0  1  N  N  N   -9.284  23.841  -34.146   -5.941  -1.364  -2.433  C19  O1T  17  
O1T  C11  C15  C   0  1  Y  N  N  -12.404  22.861  -35.981   -3.850   0.307  -0.649  C11  O1T  18  
O1T  C9   C16  C   0  1  Y  N  N  -13.840  22.376  -37.816   -3.214   2.329  -1.765  C9   O1T  19  
O1T  CL   CL1  CL  0  0  N  N  N  -14.225  22.572  -39.502   -3.597   3.612  -2.871  CL   O1T  20  
O1T  N2   N3   N   0  1  Y  N  N  -14.449  21.373  -37.204   -2.041   2.325  -1.165  N2   O1T  21  
O1T  N    N4   N   0  1  Y  N  N  -14.527  20.180  -35.119   -0.569   1.133   0.431  N    O1T  22  
O1T  C1   C17  C   0  1  N  N  R  -15.033  17.806  -35.787    0.743   2.727   1.791  C1   O1T  23  
O1T  O1   O1   O   0  1  N  N  N  -15.793  17.232  -36.845    0.260   4.064   1.646  O1   O1T  24  
O1T  O8   O2   O   0  1  N  N  N  -16.479  19.017  -34.333    1.820   1.138   0.402  O8   O1T  25  
O1T  C2   C18  C   0  1  N  N  R  -16.596  17.606  -34.034    2.885   1.967   0.915  C2   O1T  26  
O1T  C    C19  C   0  1  N  N  S  -15.268  17.035  -34.491    2.256   2.728   2.103  C    O1T  27  
O1T  O    O3   O   0  1  N  N  N  -15.376  15.622  -34.591    2.754   4.066   2.161  O    O1T  28  
O1T  C3   C20  C   0  1  N  N  N  -16.825  17.378  -32.562    4.051   1.100   1.395  C3   O1T  29  
O1T  O2   O4   O   0  1  N  N  N  -18.119  17.843  -32.172    4.645   0.439   0.276  O2   O1T  30  
O1T  P    P1   P   0  1  N  N  N  -18.875  17.175  -30.969    5.902  -0.558   0.413  P    O1T  31  
O1T  O7   O5   O   0  1  N  N  N  -19.107  15.680  -31.110    5.582  -1.625   1.388  O7   O1T  32  
O1T  O6   O6   O   0  1  N  N  N  -20.254  17.907  -30.899    7.188   0.267   0.922  O6   O1T  33  
O1T  P1   P2   P   0  1  N  N  N  -17.508  19.385  -29.392    7.687  -2.434  -1.055  P1   O1T  34  
O1T  O5   O7   O   0  1  N  N  N  -16.949  19.943  -30.663    7.367  -3.501  -0.080  O5   O1T  35  
O1T  O4   O8   O   0  1  N  N  N  -18.802  20.123  -28.997    8.006  -3.095  -2.488  O4   O1T  36  
O1T  O3   O9   O   0  1  N  N  N  -16.505  19.539  -28.243    8.973  -1.610  -0.546  O3   O1T  37  
O1T  H1   H1   H   0  1  N  N  N  -10.514  22.749  -35.771   -4.538  -1.418   0.228  H1   O1T  38  
O1T  H2   H2   H   0  1  N  N  N  -18.612  17.424  -28.610    5.393  -1.864  -1.554  H2   O1T  39  
O1T  H3   H3   H   0  1  N  N  N  -17.058  17.046  -29.428    6.499  -0.520  -1.928  H3   O1T  40  
O1T  H4   H4   H   0  1  N  N  N  -16.139  19.560  -36.283    0.628   2.664  -0.385  H4   O1T  41  
O1T  H5   H5   H   0  1  N  N  N  -12.350  21.486  -33.181   -2.367  -1.425   1.337  H5   O1T  42  
O1T  H6   H6   H   0  1  N  N  N  -12.451  24.010  -37.809   -5.106   1.359  -2.035  H6   O1T  43  
O1T  H7   H7   H   0  1  N  N  N  -13.577  27.040  -32.080  -10.279  -1.335   0.782  H7   O1T  44  
O1T  H8   H8   H   0  1  N  N  N  -10.551  28.633  -34.637   -7.283  -4.238   1.688  H8   O1T  45  
O1T  H9   H9   H   0  1  N  N  N   -9.823  26.340  -35.199   -5.664  -2.993   0.314  H9   O1T  46  
O1T  H10  H10  H   0  1  N  N  N  -12.836  24.749  -32.632   -8.657  -0.093  -0.592  H10  O1T  47  
O1T  H11  H11  H   0  1  N  N  N  -11.235  23.310  -33.490   -6.410   0.325  -1.181  H11  O1T  48  
O1T  H12  H12  H   0  1  N  N  N   -8.955  24.228  -33.170   -6.912  -1.361  -2.929  H12  O1T  49  
O1T  H13  H13  H   0  1  N  N  N   -8.996  22.783  -34.237   -5.222  -0.811  -3.037  H13  O1T  50  
O1T  H14  H14  H   0  1  N  N  N   -8.808  24.422  -34.950   -5.599  -2.392  -2.311  H14  O1T  51  
O1T  H15  H15  H   0  1  N  N  N  -13.960  17.857  -36.022    0.192   2.203   2.572  H15  O1T  52  
O1T  H16  H16  H   0  1  N  N  N  -15.443  16.375  -37.059    0.304   4.588   2.458  H16  O1T  53  
O1T  H17  H17  H   0  1  N  N  N  -17.414  17.153  -34.613    3.223   2.667   0.151  H17  O1T  54  
O1T  H18  H18  H   0  1  N  N  N  -14.489  17.310  -33.765    2.453   2.205   3.039  H18  O1T  55  
O1T  H19  H19  H   0  1  N  N  N  -15.520  15.253  -33.728    2.348   4.607   2.852  H19  O1T  56  
O1T  H20  H20  H   0  1  N  N  N  -16.749  16.302  -32.348    4.795   1.729   1.883  H20  O1T  57  
O1T  H21  H21  H   0  1  N  N  N  -16.059  17.921  -31.989    3.683   0.357   2.103  H21  O1T  58  
O1T  H22  H22  H   0  1  N  N  N  -20.955  17.269  -30.959    7.455   0.984   0.331  H22  O1T  59  
O1T  H23  H23  H   0  1  N  N  N  -18.994  20.793  -29.642    8.754  -3.708  -2.481  H23  O1T  60  
O1T  H24  H24  H   0  1  N  N  N  -15.717  19.962  -28.564    9.240  -0.893  -1.137  H24  O1T  61  
#   #
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
O1T  CL   C9   SING  N  N   1  
O1T  C9   C10  DOUB  Y  N   2  
O1T  C9   N2   SING  Y  N   3  
O1T  C10  C11  SING  Y  N   4  
O1T  N2   C8   DOUB  Y  N   5  
O1T  O1   C1   SING  N  N   6  
O1T  C11  N3   SING  N  N   7  
O1T  C11  C7   DOUB  Y  N   8  
O1T  C8   C7   SING  Y  N   9  
O1T  C8   N    SING  Y  N  10  
O1T  C1   C5   SING  N  N  11  
O1T  C1   C    SING  N  N  12  
O1T  N3   C12  SING  N  N  13  
O1T  C5   N    SING  N  N  14  
O1T  C5   O8   SING  N  N  15  
O1T  C7   C6   SING  Y  N  16  
O1T  N    N1   SING  Y  N  17  
O1T  O    C    SING  N  N  18  
O1T  C18  C17  DOUB  Y  N  19  
O1T  C18  C13  SING  Y  N  20  
O1T  C    C2   SING  N  N  21  
O1T  O8   C2   SING  N  N  22  
O1T  C12  C19  SING  N  N  23  
O1T  C12  C13  SING  N  N  24  
O1T  C17  C16  SING  Y  N  25  
O1T  C2   C3   SING  N  N  26  
O1T  C6   N1   DOUB  Y  N  27  
O1T  C13  C14  DOUB  Y  N  28  
O1T  C16  F    SING  N  N  29  
O1T  C16  C15  DOUB  Y  N  30  
O1T  C14  C15  SING  Y  N  31  
O1T  C3   O2   SING  N  N  32  
O1T  O2   P    SING  N  N  33  
O1T  O7   P    DOUB  N  N  34  
O1T  P    O6   SING  N  N  35  
O1T  P    C4   SING  N  N  36  
O1T  O5   P1   DOUB  N  N  37  
O1T  C4   P1   SING  N  N  38  
O1T  P1   O4   SING  N  N  39  
O1T  P1   O3   SING  N  N  40  
O1T  N3   H1   SING  N  N  41  
O1T  C4   H2   SING  N  N  42  
O1T  C4   H3   SING  N  N  43  
O1T  C5   H4   SING  N  N  44  
O1T  C6   H5   SING  N  N  45  
O1T  C10  H6   SING  N  N  46  
O1T  C15  H7   SING  N  N  47  
O1T  C17  H8   SING  N  N  48  
O1T  C18  H9   SING  N  N  49  
O1T  C14  H10  SING  N  N  50  
O1T  C12  H11  SING  N  N  51  
O1T  C19  H12  SING  N  N  52  
O1T  C19  H13  SING  N  N  53  
O1T  C19  H14  SING  N  N  54  
O1T  C1   H15  SING  N  N  55  
O1T  O1   H16  SING  N  N  56  
O1T  C2   H17  SING  N  N  57  
O1T  C    H18  SING  N  N  58  
O1T  O    H19  SING  N  N  59  
O1T  C3   H20  SING  N  N  60  
O1T  C3   H21  SING  N  N  61  
O1T  O6   H22  SING  N  N  62  
O1T  O4   H23  SING  N  N  63  
O1T  O3   H24  SING  N  N  64  
#   #
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
O1T  InChI             InChI                 1.03   "InChI=1S/C20H24ClFN4O9P2/c1-10(11-2-4-12(22)5-3-11)24-14-6-16(21)25-19-13(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1"  
O1T  InChIKey          InChI                 1.03   ZOJVDXWVVGFWSE-KCVUFLITSA-N  
O1T  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccc(F)cc4"  
O1T  SMILES            CACTVS                3.385  "C[CH](Nc1cc(Cl)nc2n(ncc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c4ccc(F)cc4"  
O1T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](c1ccc(cc1)F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl"  
O1T  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1ccc(cc1)F)Nc2cc(nc3c2cnn3C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          O1T
_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-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O1T  "Create component"  2020-01-21  PDBE  
O1T  "Initial release"   2020-04-22  RCSB  
##
