data_UFQ
#

_chem_comp.id                                   UFQ
_chem_comp.name                                 "Cytosine 5'-[gamma-thio]triphosphate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H16 N3 O13 P3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-13
_chem_comp.pdbx_modified_date                   2021-09-03
_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                       499.222
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UFQ
_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       7BNR
_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
UFQ  N1   N1   N  0  1  N  N  N  -11.463  17.066  -31.497  -4.943  -0.802  -0.578  N1   UFQ   1  
UFQ  N3   N2   N  0  1  N  N  N  -10.454  14.200  -34.240  -6.543  -4.333   0.691  N3   UFQ   2  
UFQ  C4   C1   C  0  1  N  N  N  -10.283  16.382  -31.323  -5.742  -1.493  -1.438  C4   UFQ   3  
UFQ  C5   C2   C  0  1  N  N  R  -12.044  18.143  -30.687  -4.350   0.471  -0.998  C5   UFQ   4  
UFQ  C6   C3   C  0  1  N  N  R  -11.702  17.905  -29.197  -4.908   1.640  -0.146  C6   UFQ   5  
UFQ  C7   C4   C  0  1  N  N  S  -11.836  19.374  -28.669  -3.778   2.692  -0.260  C7   UFQ   6  
UFQ  C8   C5   C  0  1  N  N  R  -11.345  20.203  -29.930  -2.537   1.872  -0.661  C8   UFQ   7  
UFQ  C1   C6   C  0  1  N  N  N  -12.314  16.810  -32.618  -4.700  -1.279   0.656  C1   UFQ   8  
UFQ  C2   C7   C  0  1  N  N  N  -10.793  15.177  -33.308  -6.006  -3.143   0.259  C2   UFQ   9  
UFQ  C3   C8   C  0  1  N  N  N   -9.922  15.429  -32.190  -6.284  -2.668  -1.039  C3   UFQ  10  
UFQ  C9   C9   C  0  1  N  N  N   -9.916  20.731  -29.681  -1.432   2.057   0.381  C9   UFQ  11  
UFQ  N2   N3   N  0  1  N  N  N  -11.945  15.790  -33.561  -5.230  -2.430   1.066  N2   UFQ  12  
UFQ  O1   O1   O  0  1  N  N  N  -13.385  17.386  -32.880  -3.982  -0.646   1.413  O1   UFQ  13  
UFQ  O10  O2   O  0  1  N  N  N  -10.190  23.468  -32.309   4.290   0.556   1.471  O10  UFQ  14  
UFQ  O11  O3   O  0  1  N  N  N   -9.198  25.574  -31.499   4.442  -0.689  -0.719  O11  UFQ  15  
UFQ  O12  O4   O  0  1  N  N  N   -9.278  26.804  -29.300   6.284  -1.354  -2.474  O12  UFQ  16  
UFQ  O13  O5   O  0  1  N  N  N  -10.292  27.996  -31.303   6.208  -2.411  -0.183  O13  UFQ  17  
UFQ  O2   O6   O  0  1  N  N  N  -12.658  17.017  -28.643  -6.127   2.138  -0.701  O2   UFQ  18  
UFQ  O3   O7   O  0  1  N  N  N  -11.357  19.312  -31.020  -2.935   0.491  -0.711  O3   UFQ  19  
UFQ  O4   O8   O  0  1  N  N  N  -13.174  19.700  -28.442  -4.090   3.653  -1.271  O4   UFQ  20  
UFQ  O5   O9   O  0  1  N  N  N   -9.951  21.682  -28.685  -0.248   1.388  -0.056  O5   UFQ  21  
UFQ  O6   O10  O  0  1  N  N  N   -7.430  22.182  -28.547   0.844   0.860   2.157  O6   UFQ  22  
UFQ  O7   O11  O  0  1  N  N  N   -9.195  23.892  -27.785   1.703   2.871   0.896  O7   UFQ  23  
UFQ  O8   O12  O  0  1  N  N  N   -8.729  23.362  -30.217   2.195   0.424   0.070  O8   UFQ  24  
UFQ  O9   O13  O  0  1  N  N  N  -10.920  24.450  -30.189   3.133  -1.683   1.333  O9   UFQ  25  
UFQ  P1   P1   P  0  1  N  N  N   -8.790  22.784  -28.670   1.117   1.374   0.797  P1   UFQ  26  
UFQ  P2   P2   P  0  1  N  N  N   -9.702  24.168  -31.080   3.532  -0.329   0.559  P2   UFQ  27  
UFQ  P3   P3   P  0  1  N  N  N   -9.323  27.019  -30.799   5.976  -1.142  -0.908  P3   UFQ  28  
UFQ  S1   S1   S  0  1  N  N  N   -7.502  27.905  -30.811   7.256   0.359  -0.132  S1   UFQ  29  
UFQ  H1   H1   H  0  1  N  N  N  -11.060  14.015  -35.014  -7.116  -4.848   0.102  H1   UFQ  30  
UFQ  H2   H2   H  0  1  N  N  N   -9.604  13.683  -34.136  -6.350  -4.657   1.585  H2   UFQ  31  
UFQ  H3   H3   H  0  1  N  N  N   -9.645  16.615  -30.483  -5.941  -1.109  -2.428  H3   UFQ  32  
UFQ  H4   H4   H  0  1  N  N  N  -13.132  18.225  -30.830  -4.532   0.647  -2.058  H4   UFQ  33  
UFQ  H5   H5   H  0  1  N  N  N  -10.668  17.546  -29.084  -5.051   1.333   0.890  H5   UFQ  34  
UFQ  H6   H6   H  0  1  N  N  N  -11.180  19.548  -27.804  -3.619   3.186   0.698  H6   UFQ  35  
UFQ  H7   H7   H  0  1  N  N  N  -12.029  21.050  -30.092  -2.181   2.193  -1.640  H7   UFQ  36  
UFQ  H8   H8   H  0  1  N  N  N   -9.009  14.868  -32.056  -6.914  -3.237  -1.707  H8   UFQ  37  
UFQ  H9   H9   H  0  1  N  N  N   -9.265  19.899  -29.373  -1.225   3.120   0.505  H9   UFQ  38  
UFQ  H10  H10  H  0  1  N  N  N   -9.524  21.181  -30.605  -1.757   1.636   1.333  H10  UFQ  39  
UFQ  H11  H11  H  0  1  N  N  N   -9.920  27.364  -28.880   7.192  -1.628  -2.662  H11  UFQ  40  
UFQ  H12  H12  H  0  1  N  N  N  -12.456  16.865  -27.727  -6.515   2.871  -0.204  H12  UFQ  41  
UFQ  H13  H13  H  0  1  N  N  N  -13.495  19.216  -27.690  -4.897   4.158  -1.098  H13  UFQ  42  
UFQ  H14  H14  H  0  1  N  N  N   -8.481  24.105  -27.196   1.906   3.272   0.040  H14  UFQ  43  
UFQ  H15  H15  H  0  1  N  N  N  -11.705  24.121  -30.611   2.632  -2.311   0.794  H15  UFQ  44  
UFQ  H16  H16  H  0  1  N  N  N   -7.780  29.088  -31.274   6.940   1.438  -0.871  H16  UFQ  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
UFQ  N3   C2   SING  N  N   1  
UFQ  N2   C2   DOUB  N  N   2  
UFQ  N2   C1   SING  N  N   3  
UFQ  C2   C3   SING  N  N   4  
UFQ  O1   C1   DOUB  N  N   5  
UFQ  C1   N1   SING  N  N   6  
UFQ  O10  P2   DOUB  N  N   7  
UFQ  C3   C4   DOUB  N  N   8  
UFQ  O11  P2   SING  N  N   9  
UFQ  O11  P3   SING  N  N  10  
UFQ  N1   C4   SING  N  N  11  
UFQ  N1   C5   SING  N  N  12  
UFQ  O13  P3   DOUB  N  N  13  
UFQ  P2   O8   SING  N  N  14  
UFQ  P2   O9   SING  N  N  15  
UFQ  O3   C5   SING  N  N  16  
UFQ  O3   C8   SING  N  N  17  
UFQ  S1   P3   SING  N  N  18  
UFQ  P3   O12  SING  N  N  19  
UFQ  C5   C6   SING  N  N  20  
UFQ  O8   P1   SING  N  N  21  
UFQ  C8   C9   SING  N  N  22  
UFQ  C8   C7   SING  N  N  23  
UFQ  C9   O5   SING  N  N  24  
UFQ  C6   C7   SING  N  N  25  
UFQ  C6   O2   SING  N  N  26  
UFQ  O5   P1   SING  N  N  27  
UFQ  P1   O6   DOUB  N  N  28  
UFQ  P1   O7   SING  N  N  29  
UFQ  C7   O4   SING  N  N  30  
UFQ  N3   H1   SING  N  N  31  
UFQ  N3   H2   SING  N  N  32  
UFQ  C4   H3   SING  N  N  33  
UFQ  C5   H4   SING  N  N  34  
UFQ  C6   H5   SING  N  N  35  
UFQ  C7   H6   SING  N  N  36  
UFQ  C8   H7   SING  N  N  37  
UFQ  C3   H8   SING  N  N  38  
UFQ  C9   H9   SING  N  N  39  
UFQ  C9   H10  SING  N  N  40  
UFQ  O12  H11  SING  N  N  41  
UFQ  O2   H12  SING  N  N  42  
UFQ  O4   H13  SING  N  N  43  
UFQ  O7   H14  SING  N  N  44  
UFQ  O9   H15  SING  N  N  45  
UFQ  S1   H16  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
UFQ  InChI             InChI                 1.03   "InChI=1S/C9H16N3O13P3S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(23-8)3-22-26(16,17)24-27(18,19)25-28(20,21)29/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,18,19)(H2,10,11,15)(H2,20,21,29)/t4-,6-,7-,8-/m1/s1"  
UFQ  InChIKey          InChI                 1.03   BMMOFBYKCSBIJP-XVFCMESISA-N  
UFQ  SMILES_CANONICAL  CACTVS                3.385  "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)[C@@H](O)[C@H]2O"  
UFQ  SMILES            CACTVS                3.385  "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)[CH](O)[CH]2O"  
UFQ  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)OP(=O)(O)OP(=O)(O)S)O)O"  
UFQ  SMILES            "OpenEye OEToolkits"  2.0.7  "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)S)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          UFQ
_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-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UFQ
_pdbx_chem_comp_synonyms.name        "[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_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
UFQ  "Create component"  2021-02-13  PDBE  
UFQ  "Modify synonyms"   2021-02-14  PDBE  
UFQ  "Initial release"   2021-09-08  RCSB  
##
