data_QSK
#

_chem_comp.id                                   QSK
_chem_comp.name                                 "[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid"
_chem_comp.type                                 "RNA linking"
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H13 F3 N3 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-31
_chem_comp.pdbx_modified_date                   2020-12-11
_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                       375.195
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QSK
_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       6ZYB
_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
QSK  P       P1   P  0  1  N  N  N  -14.210  7.615   -6.918   5.125   0.534  -0.270  P       QSK   1  
QSK  OP1     O1   O  0  1  N  N  N  -15.537  7.919   -7.442   5.792   1.702   0.613  OP1     QSK   2  
QSK  "O5'"   O2   O  0  1  N  N  N  -13.249  6.561   -7.723   3.662   0.191   0.310  "O5'"   QSK   3  
QSK  "C5'"   C1   C  0  1  N  N  N  -13.366  6.401   -9.087   2.694  -0.565  -0.419  "C5'"   QSK   4  
QSK  "C4'"   C2   C  0  1  N  N  R  -12.123  5.614   -9.495   1.421  -0.705   0.419  "C4'"   QSK   5  
QSK  "C3'"   C3   C  0  1  N  N  R  -12.101  4.195   -8.965   0.405  -1.624  -0.296  "C3'"   QSK   6  
QSK  "O3'"   O3   O  0  1  N  N  N  -12.686  3.396   -9.684   0.470  -2.949   0.235  "O3'"   QSK   7  
QSK  "C7'"   C4   C  0  1  N  N  N   -9.045  3.108  -10.824  -2.625  -2.707  -0.077  "C7'"   QSK   8  
QSK  "F1'"   F1   F  0  1  N  N  N   -8.934  1.908  -10.211  -3.389  -3.555   0.733  "F1'"   QSK   9  
QSK  "F2'"   F2   F  0  1  N  N  N   -8.028  3.947  -10.485  -1.828  -3.474  -0.933  "F2'"   QSK  10  
QSK  "F3'"   F3   F  0  1  N  N  N   -9.007  2.910  -12.160  -3.476  -1.895  -0.835  "F3'"   QSK  11  
QSK  "C2'"   C5   C  0  1  N  N  R  -10.591  3.996   -9.193  -0.965  -0.980   0.012  "C2'"   QSK  12  
QSK  "C1'"   C6   C  0  1  N  N  R  -10.046  5.338   -8.624  -0.616   0.251   0.876  "C1'"   QSK  13  
QSK  "O4'"   O4   O  0  1  N  N  N  -11.018  6.303   -8.958   0.750   0.569   0.530  "O4'"   QSK  14  
QSK  N1      N1   N  0  1  N  N  N   -9.754  5.385   -7.236  -1.499   1.372   0.547  N1      QSK  15  
QSK  C6      C7   C  0  1  N  N  N  -10.551  6.110   -6.330  -2.366   1.850   1.484  C6      QSK  16  
QSK  C5      C8   C  0  1  N  N  N  -10.233  6.156   -5.069  -3.177   2.887   1.168  C5      QSK  17  
QSK  C4      C9   C  0  1  N  N  N   -8.983  5.401   -4.625  -3.102   3.444  -0.125  C4      QSK  18  
QSK  N4      N2   N  0  1  N  N  N   -8.685  5.454   -3.243  -3.914   4.498  -0.472  N4      QSK  19  
QSK  N3      N3   N  0  1  N  N  N   -8.251  4.732   -5.421  -2.243   2.946  -1.004  N3      QSK  20  
QSK  C2      C10  C  0  1  N  N  N   -8.599  4.707   -6.802  -1.447   1.929  -0.677  C2      QSK  21  
QSK  O2      O5   O  0  1  N  N  N   -7.823  4.017   -7.713  -0.662   1.492  -1.502  O2      QSK  22  
QSK  OP2     O6   O  0  1  N  N  N  -13.944  7.593   -5.490   5.975  -0.676  -0.211  OP2     QSK  23  
QSK  "O2'"   O7   O  0  1  N  N  N  -10.281  3.668  -10.515  -1.791  -1.888   0.745  "O2'"   QSK  24  
QSK  H1      H1   H  0  1  N  N  N  -13.539  8.817   -7.265   5.010   0.966  -1.618  H1      QSK  25  
QSK  H2      H2   H  0  1  N  N  N  -16.133  8.084   -6.721   6.677   1.960   0.320  H2      QSK  26  
QSK  "H5'2"  H3   H  0  0  N  N  N  -13.389  7.378   -9.591   2.460  -0.053  -1.352  "H5'2"  QSK  27  
QSK  "H5'1"  H4   H  0  0  N  N  N  -14.279  5.839   -9.334   3.095  -1.555  -0.638  "H5'1"  QSK  28  
QSK  "H4'1"  H5   H  0  0  N  N  N  -12.064  5.587  -10.593   1.659  -1.098   1.407  "H4'1"  QSK  29  
QSK  "H3'1"  H6   H  0  0  N  N  N  -12.344  4.165   -7.893   0.589  -1.634  -1.370  "H3'1"  QSK  30  
QSK  H3      H7   H  0  1  N  N  N  -12.637  2.529   -9.300   1.329  -3.377   0.121  H3      QSK  31  
QSK  H4      H8   H  0  1  N  N  N  -10.254  3.191   -8.524  -1.459  -0.673  -0.910  H4      QSK  32  
QSK  "H1'1"  H9   H  0  0  N  N  N   -9.124  5.565   -9.180  -0.693   0.006   1.936  "H1'1"  QSK  33  
QSK  H61     H10  H  0  1  N  N  N  -11.429  6.630   -6.683  -2.405   1.406   2.468  H61     QSK  34  
QSK  H51     H11  H  0  1  N  N  N  -10.833  6.709   -4.361  -3.872   3.282   1.896  H51     QSK  35  
QSK  H42     H12  H  0  1  N  N  N   -7.892  4.962   -2.883  -4.541   4.861   0.173  H42     QSK  36  
QSK  H41     H13  H  0  1  N  N  N   -9.267  5.983   -2.626  -3.860   4.879  -1.363  H41     QSK  37  
#   #
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
QSK  "F3'"  "C7'"   SING  N  N   1  
QSK  "C7'"  "O2'"   SING  N  N   2  
QSK  "C7'"  "F2'"   SING  N  N   3  
QSK  "C7'"  "F1'"   SING  N  N   4  
QSK  "O2'"  "C2'"   SING  N  N   5  
QSK  "O3'"  "C3'"   SING  N  N   6  
QSK  "C4'"  "C5'"   SING  N  N   7  
QSK  "C4'"  "C3'"   SING  N  N   8  
QSK  "C4'"  "O4'"   SING  N  N   9  
QSK  "C2'"  "C3'"   SING  N  N  10  
QSK  "C2'"  "C1'"   SING  N  N  11  
QSK  "C5'"  "O5'"   SING  N  N  12  
QSK  "O4'"  "C1'"   SING  N  N  13  
QSK  "C1'"  N1      SING  N  N  14  
QSK  "O5'"  P       SING  N  N  15  
QSK  O2     C2      DOUB  N  N  16  
QSK  OP1    P       SING  N  N  17  
QSK  N1     C2      SING  N  N  18  
QSK  N1     C6      SING  N  N  19  
QSK  P      OP2     DOUB  N  N  20  
QSK  C2     N3      SING  N  N  21  
QSK  C6     C5      DOUB  N  N  22  
QSK  N3     C4      DOUB  N  N  23  
QSK  C5     C4      SING  N  N  24  
QSK  C4     N4      SING  N  N  25  
QSK  P      H1      SING  N  N  26  
QSK  OP1    H2      SING  N  N  27  
QSK  "C5'"  "H5'2"  SING  N  N  28  
QSK  "C5'"  "H5'1"  SING  N  N  29  
QSK  "C4'"  "H4'1"  SING  N  N  30  
QSK  "C3'"  "H3'1"  SING  N  N  31  
QSK  "O3'"  H3      SING  N  N  32  
QSK  "C2'"  H4      SING  N  N  33  
QSK  "C1'"  "H1'1"  SING  N  N  34  
QSK  C6     H61     SING  N  N  35  
QSK  C5     H51     SING  N  N  36  
QSK  N4     H42     SING  N  N  37  
QSK  N4     H41     SING  N  N  38  
#   #
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
QSK  InChI             InChI                 1.03   "InChI=1S/C10H13F3N3O7P/c11-10(12,13)23-7-6(17)4(3-21-24(19)20)22-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,24H,3H2,(H,19,20)(H2,14,15,18)/t4-,6-,7-,8-/m1/s1"  
QSK  InChIKey          InChI                 1.03   IPIXNCWZLCXCPY-XVFCMESISA-N  
QSK  SMILES_CANONICAL  CACTVS                3.385  "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[PH](O)=O)[C@@H](O)[C@H]2OC(F)(F)F"  
QSK  SMILES            CACTVS                3.385  "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[PH](O)=O)[CH](O)[CH]2OC(F)(F)F"  
QSK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)O)O)OC(F)(F)F"  
QSK  SMILES            "OpenEye OEToolkits"  2.0.7  "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)O)O)OC(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          QSK
_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-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic 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
QSK  "Create component"  2020-07-31  PDBE  
QSK  "Initial release"   2020-12-16  RCSB  
##
