data_U6K
#

_chem_comp.id                                   U6K
_chem_comp.name                                 "(2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H23 N5 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-25
_chem_comp.pdbx_modified_date                   2022-02-25
_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                       397.428
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U6K
_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       7BO7
_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
U6K  C1   C1   C  0  1  N  N  R  -37.277  -34.306   -3.552  -5.809  -0.866   0.761  C1   U6K   1  
U6K  C2   C2   C  0  1  N  N  N  -35.617  -33.308   -2.333  -5.781   0.133  -1.438  C2   U6K   2  
U6K  C3   C3   C  0  1  N  N  S  -34.881  -34.973   -3.772  -3.975  -1.434  -0.873  C3   U6K   3  
U6K  C4   C4   C  0  1  N  N  S  -36.320  -35.191   -4.323  -4.884  -1.972   0.249  C4   U6K   4  
U6K  C5   C5   C  0  1  N  N  N  -36.477  -36.696   -4.379  -3.855  -2.201   1.359  C5   U6K   5  
U6K  C6   C6   C  0  1  N  N  N  -35.235  -37.289   -4.249  -2.763  -1.528   1.059  C6   U6K   6  
U6K  C8   C7   C  0  1  N  N  R  -31.177  -37.539   -4.729  -0.006   1.322  -0.364  C8   U6K   7  
U6K  C11  C8   C  0  1  Y  N  N  -28.283  -40.050   -7.279   3.922   0.746   1.055  C11  U6K   8  
U6K  C12  C9   C  0  1  Y  N  N  -27.834  -41.022   -8.114   5.191   0.548   1.502  C12  U6K   9  
U6K  C13  C10  C  0  1  Y  N  N  -28.728  -41.759   -8.923   6.110  -0.152   0.700  C13  U6K  10  
U6K  C14  C11  C  0  1  Y  N  N  -28.291  -42.769   -9.806   7.431  -0.376   1.128  C14  U6K  11  
U6K  C15  C12  C  0  1  Y  N  N  -29.201  -43.453  -10.537   8.270  -1.064   0.297  C15  U6K  12  
U6K  C16  C13  C  0  1  Y  N  N  -30.560  -43.132  -10.385   7.808  -1.521  -0.934  C16  U6K  13  
U6K  C17  C14  C  0  1  Y  N  N  -30.110  -41.490   -8.841   5.704  -0.644  -0.566  C17  U6K  14  
U6K  C20  C15  C  0  1  N  N  R  -32.515  -37.686   -2.708  -2.311   1.538   0.393  C20  U6K  15  
U6K  N1   N1   N  0  1  N  N  N  -38.612  -34.414   -3.862  -6.942  -1.489   1.458  N1   U6K  16  
U6K  N2   N2   N  0  1  N  N  N  -36.928  -33.355   -2.709  -6.323  -0.010  -0.288  N2   U6K  17  
U6K  N3   N3   N  0  1  N  N  N  -34.689  -34.213   -2.519  -4.668  -0.574  -1.795  N3   U6K  18  
U6K  N4   N4   N  0  1  N  N  N  -34.347  -36.325   -3.795  -2.881  -0.809  -0.130  N4   U6K  19  
U6K  C7   C16  C  0  1  N  N  R  -32.932  -36.504   -3.575  -2.072   0.338  -0.550  C7   U6K  20  
U6K  O1   O1   O  0  1  N  N  N  -32.349  -36.694   -4.846  -0.665   0.038  -0.416  O1   U6K  21  
U6K  C9   C17  C  0  1  N  N  N  -31.253  -38.662   -5.739   1.379   1.186   0.273  C9   U6K  22  
U6K  O2   O2   O  0  1  N  N  N  -29.953  -38.769   -6.322   2.242   0.469  -0.611  O2   U6K  23  
U6K  C10  C18  C  0  1  Y  N  N  -29.663  -39.782   -7.191   3.518   0.261  -0.193  C10  U6K  24  
U6K  N5   N5   N  0  1  Y  N  N  -31.019  -42.197   -9.581   6.576  -1.311  -1.331  N5   U6K  25  
U6K  C18  C19  C  0  1  Y  N  N  -30.565  -40.483   -7.956   4.386  -0.422  -0.996  C18  U6K  26  
U6K  C19  C20  C  0  1  N  N  S  -31.120  -37.961   -3.252  -0.920   2.200   0.518  C19  U6K  27  
U6K  O3   O3   O  0  1  N  N  N  -30.111  -37.192   -2.608  -0.957   3.540   0.022  O3   U6K  28  
U6K  O4   O4   O  0  1  N  N  N  -32.497  -37.140   -1.380  -3.249   2.449  -0.184  O4   U6K  29  
U6K  H22  H1   H  0  1  N  N  N  -37.365  -35.046   -2.743  -5.257  -0.252   1.473  H22  U6K  30  
U6K  H3   H2   H  0  1  N  N  N  -35.306  -32.412   -1.817  -6.213   0.829  -2.143  H3   U6K  31  
U6K  H4   H3   H  0  1  N  N  N  -34.350  -34.413   -4.556  -3.568  -2.282  -1.424  H4   U6K  32  
U6K  H5   H4   H  0  1  N  N  N  -36.315  -34.830   -5.362  -5.425  -2.873  -0.040  H5   U6K  33  
U6K  H6   H5   H  0  1  N  N  N  -37.412  -37.223   -4.501  -4.000  -2.809   2.239  H6   U6K  34  
U6K  H7   H6   H  0  1  N  N  N  -34.998  -38.321   -4.463  -1.872  -1.533   1.668  H7   U6K  35  
U6K  H9   H7   H  0  1  N  N  N  -30.280  -36.941   -4.946   0.078   1.746  -1.365  H9   U6K  36  
U6K  H12  H8   H  0  1  N  N  N  -27.583  -39.483   -6.683   3.216   1.279   1.674  H12  U6K  37  
U6K  H13  H9   H  0  1  N  N  N  -26.776  -41.235   -8.161   5.492   0.927   2.467  H13  U6K  38  
U6K  H14  H10  H  0  1  N  N  N  -27.239  -42.994   -9.898   7.772  -0.014   2.086  H14  U6K  39  
U6K  H15  H11  H  0  1  N  N  N  -28.890  -44.228  -11.222   9.290  -1.253   0.596  H15  U6K  40  
U6K  H16  H12  H  0  1  N  N  N  -31.277  -43.691  -10.968   8.483  -2.063  -1.580  H16  U6K  41  
U6K  H20  H13  H  0  1  N  N  N  -33.188  -38.548   -2.825  -2.662   1.196   1.366  H20  U6K  42  
U6K  H23  H14  H  0  1  N  N  N  -39.139  -33.785   -3.291  -7.543  -0.790   1.867  H23  U6K  43  
U6K  H2   H15  H  0  1  N  N  N  -38.750  -34.185   -4.826  -7.460  -2.093   0.837  H2   U6K  44  
U6K  H24  H17  H  0  1  N  N  N  -33.934  -34.372   -1.883  -4.334  -0.493  -2.702  H24  U6K  45  
U6K  H8   H18  H  0  1  N  N  N  -32.523  -35.590   -3.119  -2.307   0.611  -1.579  H8   U6K  46  
U6K  H11  H19  H  0  1  N  N  N  -31.999  -38.428   -6.513   1.791   2.178   0.460  H11  U6K  47  
U6K  H10  H20  H  0  1  N  N  N  -31.525  -39.604   -5.241   1.293   0.645   1.216  H10  U6K  48  
U6K  H17  H21  H  0  1  N  N  N  -31.620  -40.266   -7.882   4.060  -0.790  -1.958  H17  U6K  49  
U6K  H18  H22  H  0  1  N  N  N  -30.902  -39.037   -3.186  -0.581   2.184   1.554  H18  U6K  50  
U6K  H19  H23  H  0  1  N  N  N  -30.060  -37.439   -1.692  -1.517   4.135   0.539  H19  U6K  51  
U6K  H21  H24  H  0  1  N  N  N  -32.244  -37.816   -0.763  -3.414   3.236   0.353  H21  U6K  52  
#   #
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
U6K  C15  C16  DOUB  Y  N   1  
U6K  C15  C14  SING  Y  N   2  
U6K  C16  N5   SING  Y  N   3  
U6K  C14  C13  DOUB  Y  N   4  
U6K  N5   C17  DOUB  Y  N   5  
U6K  C13  C17  SING  Y  N   6  
U6K  C13  C12  SING  Y  N   7  
U6K  C17  C18  SING  Y  N   8  
U6K  C12  C11  DOUB  Y  N   9  
U6K  C18  C10  DOUB  Y  N  10  
U6K  C11  C10  SING  Y  N  11  
U6K  C10  O2   SING  N  N  12  
U6K  O2   C9   SING  N  N  13  
U6K  C9   C8   SING  N  N  14  
U6K  O1   C8   SING  N  N  15  
U6K  O1   C7   SING  N  N  16  
U6K  C8   C19  SING  N  N  17  
U6K  C5   C4   SING  N  N  18  
U6K  C5   C6   DOUB  N  N  19  
U6K  C4   C3   SING  N  N  20  
U6K  C4   C1   SING  N  N  21  
U6K  C6   N4   SING  N  N  22  
U6K  N1   C1   SING  N  N  23  
U6K  N4   C3   SING  N  N  24  
U6K  N4   C7   SING  N  N  25  
U6K  C3   N3   SING  N  N  26  
U6K  C7   C20  SING  N  N  27  
U6K  C1   N2   SING  N  N  28  
U6K  C19  C20  SING  N  N  29  
U6K  C19  O3   SING  N  N  30  
U6K  N2   C2   DOUB  N  N  31  
U6K  C20  O4   SING  N  N  32  
U6K  N3   C2   SING  N  N  33  
U6K  C1   H22  SING  N  N  34  
U6K  C2   H3   SING  N  N  35  
U6K  C3   H4   SING  N  N  36  
U6K  C4   H5   SING  N  N  37  
U6K  C5   H6   SING  N  N  38  
U6K  C6   H7   SING  N  N  39  
U6K  C8   H9   SING  N  N  40  
U6K  C11  H12  SING  N  N  41  
U6K  C12  H13  SING  N  N  42  
U6K  C14  H14  SING  N  N  43  
U6K  C15  H15  SING  N  N  44  
U6K  C16  H16  SING  N  N  45  
U6K  C20  H20  SING  N  N  46  
U6K  N1   H23  SING  N  N  47  
U6K  N1   H2   SING  N  N  48  
U6K  N3   H24  SING  N  N  49  
U6K  C7   H8   SING  N  N  50  
U6K  C9   H11  SING  N  N  51  
U6K  C9   H10  SING  N  N  52  
U6K  C18  H17  SING  N  N  53  
U6K  C19  H18  SING  N  N  54  
U6K  O3   H19  SING  N  N  55  
U6K  O4   H21  SING  N  N  56  
#   #
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
U6K  InChI             InChI                 1.03   "InChI=1S/C20H23N5O4/c21-18-13-5-7-25(19(13)24-10-23-18)20-17(27)16(26)15(29-20)9-28-12-4-3-11-2-1-6-22-14(11)8-12/h1-8,10,13,15-20,26-27H,9,21H2,(H,23,24)/t13-,15+,16+,17+,18+,19-,20+/m0/s1"  
U6K  InChIKey          InChI                 1.03   ZIYBQKLKBCWPQZ-AUENAHFOSA-N  
U6K  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H]1N=CN[C@@H]2[C@H]1C=CN2[C@@H]3O[C@H](COc4ccc5cccnc5c4)[C@@H](O)[C@H]3O"  
U6K  SMILES            CACTVS                3.385  "N[CH]1N=CN[CH]2[CH]1C=CN2[CH]3O[CH](COc4ccc5cccnc5c4)[CH](O)[CH]3O"  
U6K  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2ccc(cc2nc1)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=C[C@@H]5[C@H]4NC=NC5N)O)O"  
U6K  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2ccc(cc2nc1)OCC3C(C(C(O3)N4C=CC5C4NC=NC5N)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          U6K
_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})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U6K  "Create component"  2021-01-25  PDBE  
U6K  "Initial release"   2022-03-02  RCSB  
##
