data_UFT # _chem_comp.id UFT _chem_comp.name ;2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate) ; _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H12 F N2 O8 P" _chem_comp.mon_nstd_parent_comp_id DU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 326.172 _chem_comp.one_letter_code U _chem_comp.three_letter_code UFT _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 3DD2 _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 UFT OP3 OP3 O 0 1 N Y N 1.791 -48.091 -34.440 4.622 -2.050 -1.261 OP3 UFT 1 UFT P P P 0 1 N N N 0.500 -47.894 -33.504 4.266 -1.014 -0.082 P UFT 2 UFT OP1 OP1 O 0 1 N N N -0.580 -48.564 -34.236 4.116 -1.750 1.194 OP1 UFT 3 UFT OP2 OP2 O 0 1 N N N 0.338 -46.469 -33.109 5.450 0.068 0.058 OP2 UFT 4 UFT "O5'" "O5'" O 0 1 N N N 0.864 -48.742 -32.203 2.888 -0.258 -0.430 "O5'" UFT 5 UFT N1 N1 N 0 1 N N N 0.588 -52.195 -30.324 -2.364 -0.139 -0.132 N1 UFT 6 UFT C6 C6 C 0 1 N N N -0.041 -51.722 -31.465 -2.320 -0.860 1.031 C6 UFT 7 UFT C2 C2 C 0 1 N N N 0.589 -53.561 -30.030 -3.401 -0.269 -0.979 C2 UFT 8 UFT O2 O2 O 0 1 N N N 1.144 -54.037 -29.042 -3.422 0.385 -2.004 O2 UFT 9 UFT N3 N3 N 0 1 N N N -0.082 -54.350 -30.938 -4.415 -1.112 -0.709 N3 UFT 10 UFT C4 C4 C 0 1 N N N -0.739 -53.936 -32.087 -4.406 -1.843 0.424 C4 UFT 11 UFT O4 O4 O 0 1 N N N -1.351 -54.767 -32.772 -5.323 -2.606 0.670 O4 UFT 12 UFT C5 C5 C 0 1 N N N -0.683 -52.522 -32.330 -3.326 -1.709 1.330 C5 UFT 13 UFT "F2'" "F2'" F 0 1 N N N 3.357 -51.041 -28.359 -1.867 3.074 0.073 "F2'" UFT 14 UFT "C2'" "C2'" C 0 1 N N R 2.793 -51.276 -29.586 -1.226 1.937 0.577 "C2'" UFT 15 UFT "C5'" "C5'" C 0 1 N N N 1.425 -48.104 -31.048 2.249 0.650 0.470 "C5'" UFT 16 UFT "C4'" "C4'" C 0 1 N N R 1.920 -49.126 -30.059 0.967 1.186 -0.170 "C4'" UFT 17 UFT "O4'" "O4'" O 0 1 N N N 0.815 -49.957 -29.612 0.001 0.124 -0.328 "O4'" UFT 18 UFT "C1'" "C1'" C 0 1 N N R 1.276 -51.283 -29.388 -1.276 0.787 -0.453 "C1'" UFT 19 UFT "C3'" "C3'" C 0 1 N N R 2.971 -50.109 -30.558 0.283 2.206 0.767 "C3'" UFT 20 UFT "O3'" "O3'" O 0 1 N N N 4.251 -49.482 -30.526 0.607 3.542 0.376 "O3'" UFT 21 UFT HOP3 HOP3 H 0 0 N Y N 1.520 -48.130 -35.350 5.442 -2.543 -1.118 HOP3 UFT 22 UFT HOP2 HOP2 H 0 0 N N N 0.303 -46.404 -32.162 5.605 0.588 -0.742 HOP2 UFT 23 UFT H6 H6 H 0 1 N N N -0.013 -50.661 -31.667 -1.484 -0.750 1.706 H6 UFT 24 UFT H5 H5 H 0 1 N N N -1.156 -52.104 -33.206 -3.304 -2.284 2.243 H5 UFT 25 UFT "H2'" "H2'" H 0 1 N N N 3.253 -52.198 -29.972 -1.683 1.628 1.517 "H2'" UFT 26 UFT "H5'" "H5'" H 0 1 N N N 2.268 -47.471 -31.362 2.002 0.130 1.396 "H5'" UFT 27 UFT "H5'A" "H5'A" H 0 0 N N N 0.645 -47.496 -30.567 2.922 1.480 0.688 "H5'A" UFT 28 UFT "H4'" "H4'" H 0 1 N N N 2.381 -48.504 -29.278 1.189 1.644 -1.134 "H4'" UFT 29 UFT "H1'" "H1'" H 0 1 N N N 1.053 -51.636 -28.370 -1.402 1.185 -1.460 "H1'" UFT 30 UFT "H3'" "H3'" H 0 1 N N N 2.874 -50.449 -31.600 0.575 2.029 1.802 "H3'" UFT 31 UFT "HO3'" "HO3'" H 0 0 N Y N 4.558 -49.343 -31.414 0.157 4.223 0.894 "HO3'" UFT 32 UFT HN3 HN3 H 0 1 N N N -0.097 -55.332 -30.747 -5.155 -1.193 -1.331 HN3 UFT 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 UFT OP3 P SING N N 1 UFT OP1 P DOUB N N 2 UFT P OP2 SING N N 3 UFT P "O5'" SING N N 4 UFT OP3 HOP3 SING N N 5 UFT OP2 HOP2 SING N N 6 UFT "O5'" "C5'" SING N N 7 UFT C6 N1 SING N N 8 UFT N1 C2 SING N N 9 UFT N1 "C1'" SING N N 10 UFT C5 C6 DOUB N N 11 UFT C6 H6 SING N N 12 UFT N3 C2 SING N N 13 UFT C2 O2 DOUB N N 14 UFT C4 N3 SING N N 15 UFT O4 C4 DOUB N N 16 UFT C5 C4 SING N N 17 UFT C5 H5 SING N N 18 UFT "C2'" "F2'" SING N N 19 UFT "C3'" "C2'" SING N N 20 UFT "C2'" "C1'" SING N N 21 UFT "C2'" "H2'" SING N N 22 UFT "C5'" "C4'" SING N N 23 UFT "C5'" "H5'" SING N N 24 UFT "C5'" "H5'A" SING N N 25 UFT "C3'" "C4'" SING N N 26 UFT "C4'" "O4'" SING N N 27 UFT "C4'" "H4'" SING N N 28 UFT "O4'" "C1'" SING N N 29 UFT "C1'" "H1'" SING N N 30 UFT "C3'" "O3'" SING N N 31 UFT "C3'" "H3'" SING N N 32 UFT "O3'" "HO3'" SING N N 33 UFT N3 HN3 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 UFT SMILES ACDLabs 10.04 "O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)C2O" UFT SMILES_CANONICAL CACTVS 3.341 "O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O" UFT SMILES CACTVS 3.341 "O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O" UFT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F" UFT SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F" UFT InChI InChI 1.03 "InChI=1S/C9H12FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" UFT InChIKey InChI 1.03 RTGGYPQTXNSBPD-XVFCMESISA-N # 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 UFT "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate) ; UFT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UFT "Create component" 2008-07-07 RCSB UFT "Modify descriptor" 2011-06-04 RCSB #