data_FZT # _chem_comp.id FZT _chem_comp.name "5'-O-(N-(L-seryl)-sulfamoyl)N3-methyluridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N4 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-20 _chem_comp.pdbx_modified_date 2019-11-29 _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 424.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FZT _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 6HE1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 FZT C3U C1 C 0 1 N N N -34.123 15.342 18.805 5.728 -2.001 1.195 C3U FZT 1 FZT N3 N1 N 0 1 N N N -33.109 16.395 18.666 4.464 -1.689 0.524 N3 FZT 2 FZT C4 C2 C 0 1 N N N -32.191 16.566 19.713 3.836 -2.638 -0.200 C4 FZT 3 FZT O4 O1 O 0 1 N N N -32.318 15.901 20.743 4.315 -3.753 -0.299 O4 FZT 4 FZT C5 C3 C 0 1 N N N -31.157 17.545 19.485 2.615 -2.325 -0.844 C5 FZT 5 FZT C6 C4 C 0 1 N N N -31.121 18.248 18.336 2.105 -1.081 -0.718 C6 FZT 6 FZT N1 N2 N 0 1 N N N -32.075 18.055 17.342 2.774 -0.147 0.026 N1 FZT 7 FZT "C1'" C5 C 0 1 N N R -32.074 18.863 16.107 2.218 1.201 0.168 "C1'" FZT 8 FZT "O4'" O2 O 0 1 N N N -30.864 18.638 15.415 0.822 1.139 0.533 "O4'" FZT 9 FZT "C4'" C6 C 0 1 N N R -30.587 19.822 14.652 0.236 2.399 0.163 "C4'" FZT 10 FZT "C5'" C7 C 0 1 N N N -29.149 19.823 14.196 -1.210 2.187 -0.291 "C5'" FZT 11 FZT "O5'" O3 O 0 1 N N N -28.297 19.762 15.389 -1.998 1.753 0.819 "O5'" FZT 12 FZT S S1 S 0 1 N N N -27.222 20.916 15.635 -3.462 1.509 0.480 S FZT 13 FZT O1S O4 O 0 1 N N N -26.342 20.407 16.626 -4.128 1.285 1.715 O1S FZT 14 FZT O2S O5 O 0 1 N N N -27.935 22.126 15.838 -3.839 2.533 -0.431 O2S FZT 15 FZT N3S N3 N 0 1 N N N -26.425 21.043 14.260 -3.541 0.084 -0.359 N3S FZT 16 FZT C C8 C 0 1 N N N -25.787 19.968 13.589 -3.206 -1.073 0.245 C FZT 17 FZT O O6 O 0 1 N N N -25.770 18.854 14.106 -2.847 -1.071 1.404 O FZT 18 FZT CA C9 C 0 1 N N S -25.136 20.274 12.255 -3.278 -2.370 -0.519 CA FZT 19 FZT N N4 N 0 1 N N N -24.380 19.123 11.741 -2.443 -3.378 0.148 N FZT 20 FZT CB C10 C 0 1 N N N -26.203 20.739 11.261 -4.728 -2.857 -0.562 CB FZT 21 FZT OG O7 O 0 1 N N N -27.269 19.801 11.157 -4.814 -4.023 -1.383 OG FZT 22 FZT "C3'" C11 C 0 1 N N S -30.981 20.943 15.599 1.072 2.970 -0.998 "C3'" FZT 23 FZT "O3'" O8 O 0 1 N N N -31.254 22.124 14.859 1.617 4.242 -0.644 "O3'" FZT 24 FZT "C2'" C12 C 0 1 N N R -32.232 20.386 16.284 2.203 1.932 -1.198 "C2'" FZT 25 FZT "O2'" O9 O 0 1 N N N -33.381 20.851 15.582 3.452 2.580 -1.444 "O2'" FZT 26 FZT C2 C13 C 0 1 N N N -33.087 17.119 17.464 3.931 -0.458 0.637 C2 FZT 27 FZT O2 O10 O 0 1 N N N -33.902 16.899 16.580 4.508 0.387 1.294 O2 FZT 28 FZT H1 H1 H 0 1 N N N -34.022 14.863 19.790 5.999 -3.038 0.996 H1 FZT 29 FZT H2 H2 H 0 1 N N N -35.126 15.785 18.714 6.511 -1.342 0.820 H2 FZT 30 FZT H3 H3 H 0 1 N N N -33.981 14.590 18.015 5.615 -1.856 2.270 H3 FZT 31 FZT H4 H4 H 0 1 N N N -30.405 17.716 20.241 2.098 -3.071 -1.429 H4 FZT 32 FZT H5 H5 H 0 1 N N N -30.337 18.975 18.184 1.175 -0.824 -1.202 H5 FZT 33 FZT H6 H6 H 0 1 N N N -32.910 18.521 15.479 2.784 1.773 0.903 H6 FZT 34 FZT H7 H7 H 0 1 N N N -31.241 19.859 13.768 0.264 3.083 1.011 H7 FZT 35 FZT H8 H8 H 0 1 N N N -28.959 18.949 13.556 -1.610 3.124 -0.676 H8 FZT 36 FZT H9 H9 H 0 1 N N N -28.937 20.743 13.632 -1.237 1.430 -1.074 H9 FZT 37 FZT H10 H10 H 0 1 N N N -26.371 21.948 13.839 -3.828 0.082 -1.286 H10 FZT 38 FZT H11 H11 H 0 1 N N N -24.436 21.109 12.406 -2.917 -2.214 -1.535 H11 FZT 39 FZT H12 H12 H 0 1 N N N -23.694 18.847 12.414 -2.758 -3.541 1.093 H12 FZT 40 FZT H13 H13 H 0 1 N N N -25.006 18.362 11.572 -2.423 -4.238 -0.379 H13 FZT 41 FZT H15 H15 H 0 1 N N N -25.739 20.863 10.271 -5.061 -3.098 0.447 H15 FZT 42 FZT H16 H16 H 0 1 N N N -26.609 21.704 11.599 -5.362 -2.073 -0.976 H16 FZT 43 FZT H17 H17 H 0 1 N N N -27.912 20.119 10.534 -5.707 -4.387 -1.457 H17 FZT 44 FZT H18 H18 H 0 1 N N N -30.187 21.106 16.343 0.465 3.052 -1.901 H18 FZT 45 FZT H19 H19 H 0 1 N N N -31.500 22.822 15.455 2.153 4.648 -1.339 H19 FZT 46 FZT H20 H20 H 0 1 N N N -32.250 20.656 17.350 1.959 1.242 -2.006 H20 FZT 47 FZT H21 H21 H 0 1 N N N -34.165 20.512 15.998 3.492 3.052 -2.287 H21 FZT 48 # # 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 FZT OG CB SING N N 1 FZT CB CA SING N N 2 FZT N CA SING N N 3 FZT CA C SING N N 4 FZT C O DOUB N N 5 FZT C N3S SING N N 6 FZT "C5'" "C4'" SING N N 7 FZT "C5'" "O5'" SING N N 8 FZT N3S S SING N N 9 FZT "C4'" "O4'" SING N N 10 FZT "C4'" "C3'" SING N N 11 FZT "O3'" "C3'" SING N N 12 FZT "O5'" S SING N N 13 FZT "O4'" "C1'" SING N N 14 FZT "O2'" "C2'" SING N N 15 FZT "C3'" "C2'" SING N N 16 FZT S O2S DOUB N N 17 FZT S O1S DOUB N N 18 FZT "C1'" "C2'" SING N N 19 FZT "C1'" N1 SING N N 20 FZT O2 C2 DOUB N N 21 FZT N1 C2 SING N N 22 FZT N1 C6 SING N N 23 FZT C2 N3 SING N N 24 FZT C6 C5 DOUB N N 25 FZT N3 C3U SING N N 26 FZT N3 C4 SING N N 27 FZT C5 C4 SING N N 28 FZT C4 O4 DOUB N N 29 FZT C3U H1 SING N N 30 FZT C3U H2 SING N N 31 FZT C3U H3 SING N N 32 FZT C5 H4 SING N N 33 FZT C6 H5 SING N N 34 FZT "C1'" H6 SING N N 35 FZT "C4'" H7 SING N N 36 FZT "C5'" H8 SING N N 37 FZT "C5'" H9 SING N N 38 FZT N3S H10 SING N N 39 FZT CA H11 SING N N 40 FZT N H12 SING N N 41 FZT N H13 SING N N 42 FZT CB H15 SING N N 43 FZT CB H16 SING N N 44 FZT OG H17 SING N N 45 FZT "C3'" H18 SING N N 46 FZT "O3'" H19 SING N N 47 FZT "C2'" H20 SING N N 48 FZT "O2'" H21 SING N N 49 # # 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 FZT InChI InChI 1.03 "InChI=1S/C13H20N4O10S/c1-16-8(19)2-3-17(13(16)23)12-10(21)9(20)7(27-12)5-26-28(24,25)15-11(22)6(14)4-18/h2-3,6-7,9-10,12,18,20-21H,4-5,14H2,1H3,(H,15,22)/t6-,7+,9+,10+,12+/m0/s1" FZT InChIKey InChI 1.03 FDYLXUQGMZNPQQ-IXKMEIRJSA-N FZT SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]2O)C1=O" FZT SMILES CACTVS 3.385 "CN1C(=O)C=CN([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)CO)[CH](O)[CH]2O)C1=O" FZT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C(=O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O" FZT SMILES "OpenEye OEToolkits" 2.0.6 "CN1C(=O)C=CN(C1=O)C2C(C(C(O2)COS(=O)(=O)NC(=O)C(CO)N)O)O" # _pdbx_chem_comp_identifier.comp_id FZT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FZT "Create component" 2018-08-20 EBI FZT "Initial release" 2019-12-04 RCSB ##