data_QCE
#

_chem_comp.id                                   QCE
_chem_comp.name                                 "N3-(N-(1-amino-4-methyl-1-oxopentan-2-yl)-2-amino-2-oxo-ethyl)-2'-deoxythymidine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H20 N3 O8 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "[(2~{R},3~{S},5~{R})-5-[5-methyl-3-[2-(methylamino)-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-04
_chem_comp.pdbx_modified_date                   2021-01-22
_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                       377.287
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QCE
_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       6Z8X
_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
QCE  N      N1   N  0  1  N  N  N  -30.202  30.481  15.111  -6.226  -0.426   1.352  N      QCE   1  
QCE  O4     O1   O  0  1  N  N  N  -29.095  33.618  14.033  -3.678   2.507  -0.627  O4     QCE   2  
QCE  C4     C1   C  0  1  N  N  N  -28.827  33.386  12.831  -2.773   1.704  -0.492  C4     QCE   3  
QCE  N3     N2   N  0  1  N  N  N  -29.397  32.267  12.164  -2.844   0.753   0.461  N3     QCE   4  
QCE  C2     C2   C  0  1  N  N  N  -29.067  32.047  10.804  -1.842  -0.134   0.611  C2     QCE   5  
QCE  O2     O2   O  0  1  N  N  N  -29.553  31.071  10.186  -1.921  -0.987   1.474  O2     QCE   6  
QCE  C5     C3   C  0  1  N  N  N  -27.960  34.230  12.141  -1.638   1.757  -1.337  C5     QCE   7  
QCE  C7     C4   C  0  1  N  N  N  -27.334  35.424  12.821  -1.537   2.807  -2.413  C7     QCE   8  
QCE  C6     C5   C  0  1  N  N  N  -27.654  33.979  10.805  -0.648   0.855  -1.165  C6     QCE   9  
QCE  N1     N3   N  0  1  N  N  N  -28.181  32.934  10.145  -0.757  -0.091  -0.183  N1     QCE  10  
QCE  "C1'"  C6   C  0  1  N  N  R  -27.839  32.703   8.737   0.317  -1.070   0.004  "C1'"  QCE  11  
QCE  "O4'"  O3   O  0  1  N  N  N  -26.423  32.584   8.574   1.591  -0.400   0.134  "O4'"  QCE  12  
QCE  "C2'"  C7   C  0  1  N  N  N  -28.320  33.864   7.875   0.461  -1.956  -1.253  "C2'"  QCE  13  
QCE  "C3'"  C8   C  0  1  N  N  S  -27.083  34.373   7.165   1.985  -2.180  -1.382  "C3'"  QCE  14  
QCE  "O3'"  O4   O  0  1  N  N  N  -27.319  34.438   5.758   2.297  -3.571  -1.281  "O3'"  QCE  15  
QCE  "C4'"  C9   C  0  1  N  N  R  -25.978  33.373   7.469   2.581  -1.402  -0.185  "C4'"  QCE  16  
QCE  "C5'"  C10  C  0  1  N  N  N  -24.674  34.076   7.815   3.900  -0.738  -0.586  "C5'"  QCE  17  
QCE  "O5'"  O5   O  0  1  N  N  N  -24.834  34.772   9.048   4.492  -0.124   0.561  "O5'"  QCE  18  
QCE  P      P1   P  0  1  N  N  N  -23.613  35.589   9.702   5.892   0.669   0.507  P      QCE  19  
QCE  OP1    O6   O  0  1  N  N  N  -23.600  35.333  11.290   5.414   2.170   0.170  OP1    QCE  20  
QCE  OP2    O7   O  0  1  N  N  N  -22.215  35.125   9.049   6.274   0.781   2.067  OP2    QCE  21  
QCE  "CA'"  C11  C  0  1  N  N  N  -29.646  31.130  16.287  -7.236  -1.299   0.749  "CA'"  QCE  22  
QCE  C1     C12  C  0  1  N  N  N  -29.622  30.524  13.908  -5.055  -0.213   0.718  C1     QCE  23  
QCE  O21    O8   O  0  1  N  N  N  -28.590  29.929  13.636  -4.839  -0.744  -0.350  O21    QCE  24  
QCE  C3     C13  C  0  1  N  N  N  -30.323  31.349  12.852  -4.016   0.685   1.338  C3     QCE  25  
QCE  H1     H1   H  0  1  N  N  N  -31.061  29.978  15.207  -6.400   0.001   2.205  H1     QCE  26  
QCE  H2     H2   H  0  1  N  N  N  -27.679  35.475  13.864  -2.427   3.436  -2.393  H2     QCE  27  
QCE  H3     H3   H  0  1  N  N  N  -26.239  35.324  12.802  -0.653   3.421  -2.239  H3     QCE  28  
QCE  H4     H4   H  0  1  N  N  N  -27.628  36.343  12.292  -1.456   2.323  -3.386  H4     QCE  29  
QCE  H5     H5   H  0  1  N  N  N  -26.976  34.641  10.287   0.225   0.880  -1.800  H5     QCE  30  
QCE  H6     H6   H  0  1  N  N  N  -28.332  31.783   8.390   0.121  -1.685   0.882  H6     QCE  31  
QCE  H7     H7   H  0  1  N  N  N  -28.757  34.655   8.503  -0.054  -2.906  -1.112  H7     QCE  32  
QCE  H8     H8   H  0  1  N  N  N  -29.068  33.519   7.146   0.073  -1.439  -2.131  H8     QCE  33  
QCE  H9     H9   H  0  1  N  N  N  -26.807  35.360   7.563   2.352  -1.772  -2.324  H9     QCE  34  
QCE  H10    H10  H  0  1  N  N  N  -28.010  35.065   5.581   1.947  -4.106  -2.006  H10    QCE  35  
QCE  H11    H11  H  0  1  N  N  N  -25.818  32.737   6.586   2.735  -2.069   0.663  H11    QCE  36  
QCE  H12    H12  H  0  1  N  N  N  -23.869  33.333   7.913   4.579  -1.491  -0.985  H12    QCE  37  
QCE  H13    H13  H  0  1  N  N  N  -24.418  34.791   7.019   3.710   0.020  -1.346  H13    QCE  38  
QCE  H14    H14  H  0  1  N  N  N  -22.881  35.813  11.683   6.138   2.806   0.097  H14    QCE  39  
QCE  H15    H15  H  0  1  N  N  N  -21.503  35.615   9.443   7.108   1.240   2.236  H15    QCE  40  
QCE  H16    H16  H  0  1  N  N  N  -30.303  30.951  17.151  -6.823  -2.300   0.623  H16    QCE  41  
QCE  H17    H17  H  0  1  N  N  N  -28.647  30.719  16.495  -8.110  -1.346   1.399  H17    QCE  42  
QCE  H18    H18  H  0  1  N  N  N  -29.566  32.212  16.105  -7.528  -0.901  -0.222  H18    QCE  43  
QCE  H19    H19  H  0  1  N  N  N  -31.117  31.940  13.332  -3.721   0.284   2.308  H19    QCE  44  
QCE  H20    H20  H  0  1  N  N  N  -30.768  30.671  12.109  -4.430   1.684   1.469  H20    QCE  45  
#   #
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
QCE  "O3'"  "C3'"  SING  N  N   1  
QCE  "C3'"  "C4'"  SING  N  N   2  
QCE  "C3'"  "C2'"  SING  N  N   3  
QCE  "C4'"  "C5'"  SING  N  N   4  
QCE  "C4'"  "O4'"  SING  N  N   5  
QCE  "C5'"  "O5'"  SING  N  N   6  
QCE  "C2'"  "C1'"  SING  N  N   7  
QCE  "O4'"  "C1'"  SING  N  N   8  
QCE  "C1'"  N1     SING  N  N   9  
QCE  "O5'"  P      SING  N  N  10  
QCE  OP2    P      SING  N  N  11  
QCE  P      OP1    SING  N  N  12  
QCE  N1     C2     SING  N  N  13  
QCE  N1     C6     SING  N  N  14  
QCE  O2     C2     DOUB  N  N  15  
QCE  C2     N3     SING  N  N  16  
QCE  C6     C5     DOUB  N  N  17  
QCE  C5     C7     SING  N  N  18  
QCE  C5     C4     SING  N  N  19  
QCE  N3     C4     SING  N  N  20  
QCE  N3     C3     SING  N  N  21  
QCE  C4     O4     DOUB  N  N  22  
QCE  C3     C1     SING  N  N  23  
QCE  O21    C1     DOUB  N  N  24  
QCE  C1     N      SING  N  N  25  
QCE  N      "CA'"  SING  N  N  26  
QCE  N      H1     SING  N  N  27  
QCE  C7     H2     SING  N  N  28  
QCE  C7     H3     SING  N  N  29  
QCE  C7     H4     SING  N  N  30  
QCE  C6     H5     SING  N  N  31  
QCE  "C1'"  H6     SING  N  N  32  
QCE  "C2'"  H7     SING  N  N  33  
QCE  "C2'"  H8     SING  N  N  34  
QCE  "C3'"  H9     SING  N  N  35  
QCE  "O3'"  H10    SING  N  N  36  
QCE  "C4'"  H11    SING  N  N  37  
QCE  "C5'"  H12    SING  N  N  38  
QCE  "C5'"  H13    SING  N  N  39  
QCE  OP1    H14    SING  N  N  40  
QCE  OP2    H15    SING  N  N  41  
QCE  "CA'"  H16    SING  N  N  42  
QCE  "CA'"  H17    SING  N  N  43  
QCE  "CA'"  H18    SING  N  N  44  
QCE  C3     H19    SING  N  N  45  
QCE  C3     H20    SING  N  N  46  
#   #
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
QCE  InChI             InChI                 1.03   "InChI=1S/C13H20N3O8P/c1-7-4-15(13(20)16(12(7)19)5-10(18)14-2)11-3-8(17)9(24-11)6-23-25(21)22/h4,8-9,11,17,21-22H,3,5-6H2,1-2H3,(H,14,18)/t8-,9+,11+/m0/s1"  
QCE  InChIKey          InChI                 1.03   IFRBNITUSZIOEY-IQJOONFLSA-N  
QCE  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](COP(O)O)O2"  
QCE  SMILES            CACTVS                3.385  "CNC(=O)CN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](COP(O)O)O2"  
QCE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1=CN(C(=O)N(C1=O)CC(=O)NC)[C@H]2C[C@@H]([C@H](O2)COP(O)O)O"  
QCE  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1=CN(C(=O)N(C1=O)CC(=O)NC)C2CC(C(O2)COP(O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          QCE
_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},5~{R})-5-[5-methyl-3-[2-(methylamino)-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     QCE
_pdbx_chem_comp_synonyms.name        "[(2~{R},3~{S},5~{R})-5-[5-methyl-3-[2-(methylamino)-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QCE  "Create component"  2020-06-04  PDBE  
QCE  "Modify synonyms"   2020-10-23  PDBE  
QCE  "Initial release"   2021-01-27  RCSB  
##
