data_UFR # _chem_comp.id UFR _chem_comp.name ;2'-DEOXY-5-FORMYLURIDINE 5'-(DIHYDROGEN PHOSPHATE) ; _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H13 N2 O9 P" _chem_comp.mon_nstd_parent_comp_id DU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-19 _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 336.192 _chem_comp.one_letter_code U _chem_comp.three_letter_code UFR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1G75 _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 UFR O3P O3P O 0 1 N Y N 19.164 -1.935 23.268 -5.439 -0.029 -0.171 O3P UFR 1 UFR P P P 0 1 N N N 20.071 -1.966 24.585 -4.443 -1.054 0.213 P UFR 2 UFR O1P O1P O 0 1 N N N 21.393 -1.408 24.197 -4.014 -1.899 -1.088 O1P UFR 3 UFR O2P O2P O 0 1 N N N 19.987 -3.294 25.238 -5.086 -2.044 1.308 O2P UFR 4 UFR "O5'" O5* O 0 1 N N N 19.370 -0.905 25.533 -3.145 -0.334 0.837 "O5'" UFR 5 UFR "C5'" C5* C 0 1 N N N 19.143 0.421 25.079 -2.692 0.613 -0.132 "C5'" UFR 6 UFR "C4'" C4* C 0 1 N N R 18.266 1.149 26.065 -1.454 1.336 0.401 "C4'" UFR 7 UFR "O4'" O4* O 0 1 N N N 16.962 0.541 26.078 -0.346 0.415 0.524 "O4'" UFR 8 UFR "C3'" C3* C 0 1 N N S 18.770 1.097 27.507 -0.968 2.401 -0.607 "C3'" UFR 9 UFR "O3'" O3* O 0 1 N N N 19.204 2.403 27.879 -1.438 3.697 -0.233 "O3'" UFR 10 UFR "C2'" C2* C 0 1 N N N 17.573 0.615 28.320 0.573 2.336 -0.513 "C2'" UFR 11 UFR "C1'" C1* C 0 1 N N R 16.407 0.739 27.356 0.839 1.240 0.543 "C1'" UFR 12 UFR N1 N1 N 0 1 N N N 15.344 -0.258 27.532 2.018 0.453 0.175 N1 UFR 13 UFR C2 C2 C 0 1 N N N 14.112 0.184 27.954 1.983 -0.300 -0.935 C2 UFR 14 UFR O2 O2 O 0 1 N N N 13.894 1.343 28.234 0.972 -0.305 -1.610 O2 UFR 15 UFR N3 N3 N 0 1 N N N 13.145 -0.787 28.039 3.031 -1.042 -1.332 N3 UFR 16 UFR C4 C4 C 0 1 N N N 13.291 -2.130 27.761 4.169 -1.061 -0.606 C4 UFR 17 UFR O4 O4 O 0 1 N N N 12.304 -2.868 27.817 5.120 -1.735 -0.957 O4 UFR 18 UFR C5 C5 C 0 1 N N N 14.613 -2.515 27.360 4.234 -0.248 0.621 C5 UFR 19 UFR C6 C6 C 0 1 N N N 15.567 -1.584 27.266 3.118 0.497 0.968 C6 UFR 20 UFR C7 C7 C 0 1 N N N 14.898 -3.963 27.120 5.439 -0.228 1.449 C7 UFR 21 UFR O5 O5 O 0 1 N N N 14.006 -4.807 27.207 6.406 -0.887 1.128 O5 UFR 22 UFR HO1P HO1P H 0 0 N N N 21.423 -1.289 23.255 -3.365 -2.554 -0.795 HO1P UFR 23 UFR HO2P HO2P H 0 0 N N N 19.969 -3.973 24.574 -5.858 -2.454 0.895 HO2P UFR 24 UFR "H5'1" 1H5* H 0 0 N N N 20.105 0.946 24.987 -3.481 1.339 -0.328 "H5'1" UFR 25 UFR "H5'2" 2H5* H 0 0 N N N 18.645 0.392 24.099 -2.439 0.094 -1.057 "H5'2" UFR 26 UFR "H4'" H4* H 0 1 N N N 18.260 2.197 25.732 -1.671 1.799 1.364 "H4'" UFR 27 UFR "H3'" H3* H 0 1 N N N 19.627 0.426 27.665 -1.300 2.152 -1.615 "H3'" UFR 28 UFR "HO3'" HO3* H 0 0 N N N 19.301 2.448 28.823 -1.080 4.322 -0.878 "HO3'" UFR 29 UFR "H2'1" 1H2* H 0 0 N N N 17.421 1.234 29.216 1.003 2.052 -1.474 "H2'1" UFR 30 UFR "H2'2" 2H2* H 0 0 N N N 17.703 -0.410 28.697 0.976 3.293 -0.181 "H2'2" UFR 31 UFR "H1'" H1* H 0 1 N N N 15.931 1.717 27.522 0.974 1.688 1.528 "H1'" UFR 32 UFR HN3 HN3 H 0 1 N N N 12.237 -0.488 28.334 2.968 -1.570 -2.143 HN3 UFR 33 UFR H6 H6 H 0 1 N N N 16.559 -1.890 26.967 3.124 1.107 1.859 H6 UFR 34 UFR H7 H7 H 0 1 N N N 15.901 -4.273 26.867 5.469 0.374 2.345 H7 UFR 35 # 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 UFR O3P P DOUB N N 1 UFR P O1P SING N N 2 UFR P O2P SING N N 3 UFR P "O5'" SING N N 4 UFR O1P HO1P SING N N 5 UFR O2P HO2P SING N N 6 UFR "O5'" "C5'" SING N N 7 UFR "C5'" "C4'" SING N N 8 UFR "C5'" "H5'1" SING N N 9 UFR "C5'" "H5'2" SING N N 10 UFR "C4'" "O4'" SING N N 11 UFR "C4'" "C3'" SING N N 12 UFR "C4'" "H4'" SING N N 13 UFR "O4'" "C1'" SING N N 14 UFR "C3'" "O3'" SING N N 15 UFR "C3'" "C2'" SING N N 16 UFR "C3'" "H3'" SING N N 17 UFR "O3'" "HO3'" SING N N 18 UFR "C2'" "C1'" SING N N 19 UFR "C2'" "H2'1" SING N N 20 UFR "C2'" "H2'2" SING N N 21 UFR "C1'" N1 SING N N 22 UFR "C1'" "H1'" SING N N 23 UFR N1 C2 SING N N 24 UFR N1 C6 SING N N 25 UFR C2 O2 DOUB N N 26 UFR C2 N3 SING N N 27 UFR N3 C4 SING N N 28 UFR N3 HN3 SING N N 29 UFR C4 O4 DOUB N N 30 UFR C4 C5 SING N N 31 UFR C5 C6 DOUB N N 32 UFR C5 C7 SING N N 33 UFR C6 H6 SING N N 34 UFR C7 O5 DOUB N N 35 UFR C7 H7 SING N N 36 # 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 UFR SMILES ACDLabs 10.04 "O=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O" UFR SMILES_CANONICAL CACTVS 3.341 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C=O)C(=O)NC2=O" UFR SMILES CACTVS 3.341 "O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=O)C(=O)NC2=O" UFR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C=O)COP(=O)(O)O)O" UFR SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1N2C=C(C(=O)NC2=O)C=O)COP(=O)(O)O)O" UFR InChI InChI 1.03 "InChI=1S/C10H13N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2-3,6-8,14H,1,4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1" UFR InChIKey InChI 1.03 LVYWYEBCBRVIEG-XLPZGREQSA-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 UFR "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-5-formyluridine 5'-(dihydrogen phosphate) ; UFR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(5-methanoyl-2,4-dioxo-pyrimidin-1-yl)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 UFR "Create component" 2006-10-19 RCSB UFR "Modify descriptor" 2011-06-04 RCSB #