data_SFV
#

_chem_comp.id                                   SFV
_chem_comp.name                                 "[[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methylphosphonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H18 N3 O12 P3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-09
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       465.184
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SFV
_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       6W2M
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
SFV  C3B    C1   C  0  1  N  N  N   4.859  1.160  14.688  -4.572   1.114  -0.887  C3B    SFV   1  
SFV  O2B    O1   O  0  1  N  N  N   2.787  2.954  14.281  -4.601  -1.487   0.165  O2B    SFV   2  
SFV  PA     P1   P  0  1  N  N  N   5.095  5.266  14.700  -1.157  -1.045   0.868  PA     SFV   3  
SFV  O1A    O2   O  0  1  N  N  N   3.959  5.325  15.689  -0.812  -0.364   2.285  O1A    SFV   4  
SFV  O2A    O3   O  0  1  N  N  N   6.390  5.500  15.400  -1.628  -2.431   1.087  O2A    SFV   5  
SFV  O3A    O4   O  0  1  N  N  N   5.211  3.839  13.943  -2.310  -0.196   0.131  O3A    SFV   6  
SFV  "O5'"  O5   O  0  1  N  N  N   4.840  6.425  13.517   0.164  -1.067  -0.053  "O5'"  SFV   7  
SFV  PB     P2   P  0  1  N  N  N   4.146  2.593  13.762  -3.899  -0.049   0.345  PB     SFV   8  
SFV  O1B    O6   O  0  1  N  N  N   4.092  2.185  12.318  -4.168   0.464   1.706  O1B    SFV   9  
SFV  PG     P3   P  0  1  N  N  N   4.260  1.245  16.466  -6.371   1.281  -0.646  PG     SFV  10  
SFV  O1G    O7   O  0  1  N  N  N   5.390  0.786  17.393  -7.073  -0.157  -0.826  O1G    SFV  11  
SFV  O2G    O8   O  0  1  N  N  N   3.038  0.360  16.533  -6.641   1.794   0.716  O2G    SFV  12  
SFV  O3G    O9   O  0  1  N  N  N   3.960  2.685  16.802  -6.966   2.308  -1.734  O3G    SFV  13  
SFV  "C5'"  C2   C  0  1  N  N  N   3.598  6.374  12.813   1.329  -1.826   0.276  "C5'"  SFV  14  
SFV  "C4'"  C3   C  0  1  N  N  R   3.838  6.462  11.390   2.392  -1.622  -0.805  "C4'"  SFV  15  
SFV  "O4'"  O10  O  0  1  N  N  N   4.815  7.776  11.079   2.900  -0.271  -0.771  "O4'"  SFV  16  
SFV  "C1'"  C4   C  0  1  N  N  R   5.538  7.510  10.023   4.185  -0.289  -1.415  "C1'"  SFV  17  
SFV  N1     N1   N  0  1  N  N  N   6.983  7.527  10.266   5.077   0.681  -0.775  N1     SFV  18  
SFV  C6     C5   C  0  1  N  N  N   7.488  7.218  11.445   5.708   1.623  -1.531  C6     SFV  19  
SFV  C2     C6   C  0  1  N  N  N   7.770  7.838   9.242   5.264   0.642   0.557  C2     SFV  20  
SFV  O2     O11  O  0  1  N  N  N   7.267  8.089   8.212   4.687  -0.205   1.219  O2     SFV  21  
SFV  N3     N2   N  0  1  N  N  N   9.072  7.860   9.362   6.068   1.512   1.164  N3     SFV  22  
SFV  C4     C7   C  0  1  N  N  N   9.665  7.554  10.519   6.707   2.443   0.468  C4     SFV  23  
SFV  N4     N3   N  0  1  N  N  N  11.068  7.560  10.649   7.536   3.337   1.107  N4     SFV  24  
SFV  C5     C8   C  0  1  N  N  N   8.871  7.234  11.603   6.529   2.515  -0.928  C5     SFV  25  
SFV  "C2'"  C9   C  0  1  N  N  N   5.123  6.001   9.571   4.757  -1.711  -1.255  "C2'"  SFV  26  
SFV  "C3'"  C10  C  0  1  N  N  S   4.529  5.395  10.870   3.643  -2.490  -0.512  "C3'"  SFV  27  
SFV  "O3'"  O12  O  0  1  N  N  N   3.669  4.263  10.523   3.494  -3.806  -1.049  "O3'"  SFV  28  
SFV  H1     H1   H  0  1  N  N  N   4.526  0.218  14.228  -4.097   2.088  -0.766  H1     SFV  29  
SFV  H2     H2   H  0  1  N  N  N   5.958  1.211  14.663  -4.374   0.736  -1.890  H2     SFV  30  
SFV  H3     H3   H  0  1  N  N  N   2.146  2.854  13.587  -4.465  -1.884  -0.706  H3     SFV  31  
SFV  H4     H4   H  0  1  N  N  N   4.303  5.500  16.557  -0.496   0.547   2.218  H4     SFV  32  
SFV  H5     H5   H  0  1  N  N  N   5.119  0.005  17.861  -6.938  -0.554  -1.697  H5     SFV  33  
SFV  H6     H6   H  0  1  N  N  N   3.036  2.779  17.000  -7.921   2.446  -1.664  H6     SFV  34  
SFV  H7     H7   H  0  1  N  N  N   2.964  7.216  13.129   1.720  -1.493   1.237  H7     SFV  35  
SFV  H8     H8   H  0  1  N  N  N   3.088  5.426  13.040   1.069  -2.883   0.336  H8     SFV  36  
SFV  H9     H9   H  0  1  N  N  N   2.890  6.623  10.855   1.986  -1.855  -1.790  H9     SFV  37  
SFV  H10    H10  H  0  1  N  N  N   5.301  8.181   9.184   4.073  -0.049  -2.472  H10    SFV  38  
SFV  H11    H11  H  0  1  N  N  N   6.842  6.958  12.270   5.555   1.657  -2.600  H11    SFV  39  
SFV  H12    H12  H  0  1  N  N  N  11.642  7.797   9.865   7.654   3.287   2.068  H12    SFV  40  
SFV  H13    H13  H  0  1  N  N  N  11.490  7.327  11.525   8.002   4.017   0.595  H13    SFV  41  
SFV  H14    H14  H  0  1  N  N  N   9.316  7.000  12.559   7.039   3.270  -1.508  H14    SFV  42  
SFV  H15    H15  H  0  1  N  N  N   4.373  6.022   8.766   4.946  -2.158  -2.231  H15    SFV  43  
SFV  H16    H16  H  0  1  N  N  N   6.004  5.433   9.237   5.671  -1.690  -0.661  H16    SFV  44  
SFV  H17    H17  H  0  1  N  N  N   5.347  5.072  11.530   3.843  -2.529   0.559  H17    SFV  45  
SFV  H18    H18  H  0  1  N  N  N   3.815  3.554  11.138   4.286  -4.355  -0.968  H18    SFV  46  
#   #
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
SFV  O2     C2     DOUB  N  N   1  
SFV  C2     N3     SING  N  N   2  
SFV  C2     N1     SING  N  N   3  
SFV  N3     C4     DOUB  N  N   4  
SFV  "C2'"  "C1'"  SING  N  N   5  
SFV  "C2'"  "C3'"  SING  N  N   6  
SFV  "C1'"  N1     SING  N  N   7  
SFV  "C1'"  "O4'"  SING  N  N   8  
SFV  N1     C6     SING  N  N   9  
SFV  C4     N4     SING  N  N  10  
SFV  C4     C5     SING  N  N  11  
SFV  "O3'"  "C3'"  SING  N  N  12  
SFV  "C3'"  "C4'"  SING  N  N  13  
SFV  "O4'"  "C4'"  SING  N  N  14  
SFV  "C4'"  "C5'"  SING  N  N  15  
SFV  C6     C5     DOUB  N  N  16  
SFV  O1B    PB     DOUB  N  N  17  
SFV  "C5'"  "O5'"  SING  N  N  18  
SFV  "O5'"  PA     SING  N  N  19  
SFV  PB     O3A    SING  N  N  20  
SFV  PB     O2B    SING  N  N  21  
SFV  PB     C3B    SING  N  N  22  
SFV  O3A    PA     SING  N  N  23  
SFV  C3B    PG     SING  N  N  24  
SFV  PA     O2A    DOUB  N  N  25  
SFV  PA     O1A    SING  N  N  26  
SFV  PG     O2G    DOUB  N  N  27  
SFV  PG     O3G    SING  N  N  28  
SFV  PG     O1G    SING  N  N  29  
SFV  C3B    H1     SING  N  N  30  
SFV  C3B    H2     SING  N  N  31  
SFV  O2B    H3     SING  N  N  32  
SFV  O1A    H4     SING  N  N  33  
SFV  O1G    H5     SING  N  N  34  
SFV  O3G    H6     SING  N  N  35  
SFV  "C5'"  H7     SING  N  N  36  
SFV  "C5'"  H8     SING  N  N  37  
SFV  "C4'"  H9     SING  N  N  38  
SFV  "C1'"  H10    SING  N  N  39  
SFV  C6     H11    SING  N  N  40  
SFV  N4     H12    SING  N  N  41  
SFV  N4     H13    SING  N  N  42  
SFV  C5     H14    SING  N  N  43  
SFV  "C2'"  H15    SING  N  N  44  
SFV  "C2'"  H16    SING  N  N  45  
SFV  "C3'"  H17    SING  N  N  46  
SFV  "O3'"  H18    SING  N  N  47  
#   #
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
SFV  InChI             InChI                 1.03   "InChI=1S/C10H18N3O12P3/c11-8-1-2-13(10(15)12-8)9-3-6(14)7(24-9)4-23-28(21,22)25-27(19,20)5-26(16,17)18/h1-2,6-7,9,14H,3-5H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,7+,9+/m0/s1"  
SFV  InChIKey          InChI                 1.03   YHOBQJYELBYSJU-LKEWCRSYSA-N  
SFV  SMILES_CANONICAL  CACTVS                3.385  "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O2"  
SFV  SMILES            CACTVS                3.385  "NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O2"  
SFV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O"  
SFV  SMILES            "OpenEye OEToolkits"  2.0.7  "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          SFV
_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-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-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
SFV  "Create component"  2020-03-09  RCSB  
SFV  "Initial release"   2020-07-22  RCSB  
##
