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 #