data_F2T
# 
_chem_comp.id                                    F2T 
_chem_comp.name                                  "2'-deoxy-2'-fluoro-5'-O-thiophosphonouridine" 
_chem_comp.type                                  "RNA linking" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C9 H12 F N2 O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               U 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-13 
_chem_comp.pdbx_modified_date                    2016-07-15 
_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                        342.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F2T 
_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        5JS2 
_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 
F2T P      P1  P 0 1 N N N -25.146 32.037 28.157 -4.096 -0.541 0.367  P     F2T 1  
F2T SP1    S1  S 0 1 N N N -26.552 32.169 27.596 -3.828 -2.231 -0.885 SP1   F2T 2  
F2T OP2    O1  O 0 1 N N N -25.316 30.874 29.146 -5.043 0.400  -0.272 OP2   F2T 3  
F2T "O5'"  O2  O 0 1 N N N -24.851 33.376 28.852 -2.680 0.192  0.589  "O5'" F2T 4  
F2T "C5'"  C1  C 0 1 N N N -23.627 33.410 29.501 -1.952 0.818  -0.470 "C5'" F2T 5  
F2T "C4'"  C2  C 0 1 N N R -23.782 34.102 30.882 -0.657 1.414  0.084  "C4'" F2T 6  
F2T "O4'"  O3  O 0 1 N N N -24.754 34.923 30.865 0.232  0.369  0.535  "O4'" F2T 7  
F2T "C3'"  C3  C 0 1 N N R -24.269 33.110 31.883 0.148  2.112  -1.042 "C3'" F2T 8  
F2T "O3'"  O4  O 0 1 N N N -23.254 32.445 32.415 -0.283 3.463  -1.215 "O3'" F2T 9  
F2T "C2'"  C4  C 0 1 N N R -24.783 34.005 32.970 1.593  2.060  -0.488 "C2'" F2T 10 
F2T "F2'"  F1  F 0 1 N N N -23.606 34.515 33.506 1.927  3.273  0.123  "F2'" F2T 11 
F2T "C1'"  C5  C 0 1 N N R -25.344 34.931 32.354 1.558  0.924  0.553  "C1'" F2T 12 
F2T N1     N1  N 0 1 N N N -26.759 34.723 32.332 2.535  -0.108 0.198  N1    F2T 13 
F2T C2     C6  C 0 1 N N N -27.506 35.195 33.354 3.578  -0.348 1.013  C2    F2T 14 
F2T O2     O5  O 0 1 N N N -27.025 35.773 34.293 3.697  0.296  2.038  O2    F2T 15 
F2T N3     N2  N 0 1 N N N -28.827 34.992 33.293 4.490  -1.290 0.711  N3    F2T 16 
F2T C4     C7  C 0 1 N N N -29.391 34.339 32.248 4.371  -2.013 -0.421 C4    F2T 17 
F2T O4     O6  O 0 1 N N N -30.783 34.169 32.252 5.196  -2.866 -0.696 O4    F2T 18 
F2T C5     C8  C 0 1 N N N -28.656 33.831 31.174 3.278  -1.771 -1.288 C5    F2T 19 
F2T C6     C9  C 0 1 N N N -27.274 34.061 31.272 2.375  -0.823 -0.958 C6    F2T 20 
F2T "H5'"  H1  H 0 1 N N N -23.262 32.382 29.646 -1.714 0.078  -1.234 H1    F2T 21 
F2T "H5''" H2  H 0 0 N N N -22.905 33.972 28.890 -2.558 1.610  -0.908 H2    F2T 22 
F2T "H4'"  H3  H 0 1 N N N -22.821 34.535 31.196 -0.872 2.111  0.894  H3    F2T 23 
F2T "H3'"  H4  H 0 1 N N N -25.067 32.475 31.471 0.070  1.558  -1.977 H4    F2T 24 
F2T "HO3'" H5  H 0 0 N Y N -23.583 31.819 33.049 0.191  3.942  -1.908 H5    F2T 25 
F2T "H2'"  H6  H 0 1 N N N -25.397 33.454 33.698 2.299  1.828  -1.285 H6    F2T 26 
F2T "H1'"  H7  H 0 1 N N N -25.125 35.918 32.787 1.780  1.322  1.544  H7    F2T 27 
F2T H3     H8  H 0 1 N N N -29.409 35.329 34.033 5.236  -1.450 1.310  H8    F2T 28 
F2T H5     H9  H 0 1 N N N -29.109 33.309 30.344 3.167  -2.339 -2.200 H9    F2T 29 
F2T H6     H10 H 0 1 N N N -26.616 33.705 30.493 1.532  -0.628 -1.605 H10   F2T 30 
F2T OP3    O7  O 0 1 N Y N -23.854 31.754 27.351 -4.685 -1.013 1.788  O1    F2T 31 
F2T H11    H11 H 0 1 N N N -27.187 31.232 28.236 -5.071 -2.736 -0.982 H11   F2T 32 
F2T HOP3   H12 H 0 0 N Y N -23.467 30.938 27.648 -4.115 -1.633 2.264  H12   F2T 33 
# 
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 
F2T P     SP1    SING N N 1  
F2T P     OP2    DOUB N N 2  
F2T P     "O5'"  SING N N 3  
F2T "O5'" "C5'"  SING N N 4  
F2T "C5'" "C4'"  SING N N 5  
F2T "C4'" "O4'"  SING N N 6  
F2T "C4'" "C3'"  SING N N 7  
F2T "O4'" "C1'"  SING N N 8  
F2T "C3'" "O3'"  SING N N 9  
F2T "C3'" "C2'"  SING N N 10 
F2T "C2'" "F2'"  SING N N 11 
F2T "C2'" "C1'"  SING N N 12 
F2T "C1'" N1     SING N N 13 
F2T N1    C2     SING N N 14 
F2T N1    C6     SING N N 15 
F2T C2    O2     DOUB N N 16 
F2T C2    N3     SING N N 17 
F2T N3    C4     SING N N 18 
F2T C4    O4     DOUB N N 19 
F2T C4    C5     SING N N 20 
F2T C5    C6     DOUB N N 21 
F2T "C5'" "H5'"  SING N N 22 
F2T "C5'" "H5''" SING N N 23 
F2T "C4'" "H4'"  SING N N 24 
F2T "C3'" "H3'"  SING N N 25 
F2T "O3'" "HO3'" SING N N 26 
F2T "C2'" "H2'"  SING N N 27 
F2T "C1'" "H1'"  SING N N 28 
F2T N3    H3     SING N N 29 
F2T C5    H5     SING N N 30 
F2T C6    H6     SING N N 31 
F2T P     OP3    SING N N 32 
F2T SP1   H11    SING N N 33 
F2T OP3   HOP3   SING N N 34 
# 
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 
F2T SMILES           ACDLabs              12.01 "P(S)(=O)(OCC1OC(C(C1O)F)N2C(=O)NC(=O)C=C2)O"                                                                                                       
F2T InChI            InChI                1.03  "InChI=1S/C9H12FN2O7PS/c10-6-7(14)4(3-18-20(16,17)21)19-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1" 
F2T InChIKey         InChI                1.03  GAVMOIRMDKJPDM-XVFCMESISA-N                                                                                                                         
F2T SMILES_CANONICAL CACTVS               3.385 "O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(S)=O)N2C=CC(=O)NC2=O"                                                                                      
F2T SMILES           CACTVS               3.385 "O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(S)=O)N2C=CC(=O)NC2=O"                                                                                             
F2T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)S)O)F"                                                                                     
F2T SMILES           "OpenEye OEToolkits" 2.0.4 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)S)O)F"                                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
F2T "SYSTEMATIC NAME" ACDLabs              12.01 "2'-deoxy-2'-fluoro-5'-O-thiophosphonouridine"                                                                                            
F2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic 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 
F2T "Create component" 2016-05-13 RCSB 
F2T "Initial release"  2016-07-20 RCSB 
# 
