data_UZ0 # _chem_comp.id UZ0 _chem_comp.name "2'-azido-2'-deoxyuridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-21 _chem_comp.pdbx_modified_date 2019-11-22 _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 269.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UZ0 _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 6N55 _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 UZ0 N1 N1 N 0 1 N N N 157.673 -5.014 45.980 -1.254 0.097 0.505 N1 UZ0 1 UZ0 C2 C1 C 0 1 N N N 157.957 -4.768 44.671 -1.687 0.484 -0.709 C2 UZ0 2 UZ0 O2 O1 O 0 1 N N N 158.873 -4.053 44.315 -0.883 0.842 -1.546 O2 UZ0 3 UZ0 N3 N2 N 0 1 N N N 157.260 -5.413 43.694 -3.000 0.479 -1.008 N3 UZ0 4 UZ0 C4 C2 C 0 1 N N N 156.252 -6.287 43.947 -3.905 0.084 -0.090 C4 UZ0 5 UZ0 O4 O2 O 0 1 N N N 155.668 -6.835 43.031 -5.092 0.079 -0.361 O4 UZ0 6 UZ0 C5 C3 C 0 1 N N N 155.909 -6.541 45.287 -3.462 -0.324 1.191 C5 UZ0 7 UZ0 C6 C4 C 0 1 N N N 156.629 -5.881 46.221 -2.140 -0.310 1.465 C6 UZ0 8 UZ0 "C1'" C5 C 0 1 N N R 158.336 -4.330 47.140 0.181 0.107 0.800 "C1'" UZ0 9 UZ0 "C2'" C6 C 0 1 N N R 157.950 -4.713 48.611 0.931 -0.859 -0.144 "C2'" UZ0 10 UZ0 "C3'" C7 C 0 1 N N S 158.889 -3.895 49.531 2.263 -0.134 -0.441 "C3'" UZ0 11 UZ0 "N3'" N3 N 0 1 N N N 156.668 -5.268 49.080 1.180 -2.139 0.523 "N3'" UZ0 12 UZ0 "O3'" O3 O 0 1 N N N 158.215 -2.771 50.097 3.370 -0.914 0.017 "O3'" UZ0 13 UZ0 "C4'" C8 C 0 1 N N R 159.899 -3.427 48.474 2.161 1.183 0.359 "C4'" UZ0 14 UZ0 "N4'" N4 N 1 1 N N N 156.402 -5.428 50.168 1.642 -2.990 -0.048 "N4'" UZ0 15 UZ0 "O4'" O4 O 0 1 N N N 159.780 -4.348 47.345 0.743 1.408 0.520 "O4'" UZ0 16 UZ0 "C5'" C9 C 0 1 N N N 161.228 -3.359 49.211 2.797 2.333 -0.425 "C5'" UZ0 17 UZ0 "N5'" N5 N -1 1 N N N 156.061 -5.600 51.230 2.104 -3.840 -0.619 "N5'" UZ0 18 UZ0 "O5'" O5 O 0 1 N N N 161.032 -2.486 50.333 2.796 3.515 0.378 "O5'" UZ0 19 UZ0 H1 H1 H 0 1 N N N 157.503 -5.233 42.741 -3.295 0.761 -1.888 H1 UZ0 20 UZ0 H2 H2 H 0 1 N N N 155.116 -7.224 45.554 -4.173 -0.643 1.939 H2 UZ0 21 UZ0 H3 H3 H 0 1 N N N 156.361 -6.049 47.254 -1.784 -0.623 2.435 H3 UZ0 22 UZ0 H4 H4 H 0 1 N N N 158.060 -3.269 47.048 0.356 -0.165 1.841 H4 UZ0 23 UZ0 H5 H5 H 0 1 N N N 158.522 -5.652 48.649 0.364 -1.012 -1.063 H5 UZ0 24 UZ0 H6 H6 H 0 1 N N N 159.366 -4.538 50.286 2.357 0.070 -1.508 H6 UZ0 25 UZ0 H7 H7 H 0 1 N N N 157.593 -3.070 50.749 4.232 -0.506 -0.144 H7 UZ0 26 UZ0 H8 H8 H 0 1 N N N 159.622 -2.413 48.151 2.642 1.075 1.331 H8 UZ0 27 UZ0 H9 H9 H 0 1 N N N 161.522 -4.361 49.557 3.822 2.071 -0.686 H9 UZ0 28 UZ0 H10 H10 H 0 1 N N N 162.009 -2.956 48.549 2.224 2.512 -1.336 H10 UZ0 29 UZ0 H12 H12 H 0 1 N N N 161.842 -2.414 50.824 3.185 4.286 -0.056 H12 UZ0 30 # # 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 UZ0 O4 C4 DOUB N N 1 UZ0 N3 C4 SING N N 2 UZ0 N3 C2 SING N N 3 UZ0 C4 C5 SING N N 4 UZ0 O2 C2 DOUB N N 5 UZ0 C2 N1 SING N N 6 UZ0 C5 C6 DOUB N N 7 UZ0 N1 C6 SING N N 8 UZ0 N1 "C1'" SING N N 9 UZ0 "C1'" "O4'" SING N N 10 UZ0 "C1'" "C2'" SING N N 11 UZ0 "O4'" "C4'" SING N N 12 UZ0 "C4'" "C5'" SING N N 13 UZ0 "C4'" "C3'" SING N N 14 UZ0 "C2'" "N3'" SING N N 15 UZ0 "C2'" "C3'" SING N N 16 UZ0 "N3'" "N4'" DOUB N N 17 UZ0 "C5'" "O5'" SING N N 18 UZ0 "C3'" "O3'" SING N N 19 UZ0 "N4'" "N5'" DOUB N N 20 UZ0 N3 H1 SING N N 21 UZ0 C5 H2 SING N N 22 UZ0 C6 H3 SING N N 23 UZ0 "C1'" H4 SING N N 24 UZ0 "C2'" H5 SING N N 25 UZ0 "C3'" H6 SING N N 26 UZ0 "O3'" H7 SING N N 27 UZ0 "C4'" H8 SING N N 28 UZ0 "C5'" H9 SING N N 29 UZ0 "C5'" H10 SING N N 30 UZ0 "O5'" H12 SING N N 31 # # 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 UZ0 SMILES ACDLabs 12.01 "N1(C=CC(NC1=O)=O)C2OC(C(C2N=[N+]=[N-])O)CO" UZ0 InChI InChI 1.03 "InChI=1S/C9H11N5O5/c10-13-12-6-7(17)4(3-15)19-8(6)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6-,7-,8-/m1/s1" UZ0 InChIKey InChI 1.03 MRUKYOQQKHNMFI-XVFCMESISA-N UZ0 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](N=[N+]=[N-])[C@@H]1O)N2C=CC(=O)NC2=O" UZ0 SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](N=[N+]=[N-])[CH]1O)N2C=CC(=O)NC2=O" UZ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)N=[N+]=[N-]" UZ0 SMILES "OpenEye OEToolkits" 2.0.7 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)N=[N+]=[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 UZ0 "SYSTEMATIC NAME" ACDLabs 12.01 "2'-azido-2'-deoxyuridine" UZ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(2~{R},3~{R},4~{S},5~{R})-3-azido-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UZ0 "Create component" 2019-01-21 RCSB UZ0 "Initial release" 2019-11-27 RCSB ##