data_EDU # _chem_comp.id EDU _chem_comp.name "2'-deoxy-5-ethynyluridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-12 _chem_comp.pdbx_modified_date 2014-08-08 _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 252.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EDU _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 4OQN _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 EDU O01 O01 O 0 1 N N N 50.148 23.437 53.216 -4.072 -1.243 2.012 O01 EDU 1 EDU C03 C03 C 0 1 N N N 50.638 24.740 52.945 -3.928 -0.914 0.629 C03 EDU 2 EDU C06 C06 C 0 1 N N R 50.156 25.740 53.999 -2.951 0.254 0.481 C06 EDU 3 EDU O08 O08 O 0 1 N N N 48.827 26.154 53.623 -1.609 -0.170 0.806 O08 EDU 4 EDU C09 C09 C 0 1 N N S 50.049 25.182 55.423 -2.875 0.708 -0.994 C09 EDU 5 EDU O10 O10 O 0 1 N N N 50.312 26.247 56.320 -3.707 1.849 -1.209 O10 EDU 6 EDU C13 C13 C 0 1 N N N 48.591 24.777 55.562 -1.388 1.075 -1.198 C13 EDU 7 EDU C16 C16 C 0 1 N N R 47.897 25.805 54.676 -0.741 0.799 0.178 C16 EDU 8 EDU N18 N18 N 0 1 N N N 46.633 25.431 54.032 0.604 0.245 0.007 N18 EDU 9 EDU C19 C19 C 0 1 N N N 45.526 26.142 54.448 0.755 -0.930 -0.625 C19 EDU 10 EDU O20 O20 O 0 1 N N N 45.556 26.991 55.341 -0.231 -1.508 -1.040 O20 EDU 11 EDU N21 N21 N 0 1 N N N 44.356 25.815 53.812 1.965 -1.486 -0.811 N21 EDU 12 EDU C23 C23 C 0 1 N N N 44.184 24.888 52.808 3.076 -0.867 -0.360 C23 EDU 13 EDU O24 O24 O 0 1 N N N 43.089 24.665 52.286 4.175 -1.365 -0.526 O24 EDU 14 EDU C25 C25 C 0 1 N N N 45.406 24.169 52.400 2.933 0.421 0.335 C25 EDU 15 EDU C26 C26 C 0 1 N N N 46.549 24.484 53.030 1.678 0.937 0.488 C26 EDU 16 EDU C28 C28 C 0 1 N N N 45.336 23.188 51.362 4.080 1.118 0.832 C28 EDU 17 EDU C29 C29 C 0 1 N N N 45.268 22.362 50.485 5.021 1.690 1.240 C29 EDU 18 EDU H1 H1 H 0 1 N N N 50.460 22.836 52.550 -4.678 -1.976 2.181 H1 EDU 19 EDU H2 H2 H 0 1 N N N 51.738 24.718 52.947 -3.545 -1.780 0.088 H2 EDU 20 EDU H3 H3 H 0 1 N N N 50.280 25.060 51.956 -4.898 -0.631 0.220 H3 EDU 21 EDU H4 H4 H 0 1 N N N 50.835 26.606 54.006 -3.253 1.084 1.119 H4 EDU 22 EDU H5 H5 H 0 1 N N N 50.720 24.322 55.566 -3.162 -0.106 -1.659 H5 EDU 23 EDU H6 H6 H 0 1 N N N 50.253 25.931 57.214 -3.697 2.177 -2.119 H6 EDU 24 EDU H7 H7 H 0 1 N N N 48.252 24.853 56.606 -0.940 0.443 -1.964 H7 EDU 25 EDU H8 H8 H 0 1 N N N 48.423 23.754 55.196 -1.288 2.127 -1.465 H8 EDU 26 EDU H9 H9 H 0 1 N N N 47.716 26.700 55.290 -0.703 1.714 0.769 H9 EDU 27 EDU H10 H10 H 0 1 N N N 43.536 26.304 54.110 2.039 -2.337 -1.271 H10 EDU 28 EDU H11 H11 H 0 1 N N N 47.452 23.969 52.737 1.535 1.881 0.993 H11 EDU 29 EDU H12 H12 H 0 1 N N N 45.208 21.636 49.715 5.862 2.202 1.605 H12 EDU 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 EDU C29 C28 TRIP N N 1 EDU C28 C25 SING N N 2 EDU O24 C23 DOUB N N 3 EDU C25 C23 SING N N 4 EDU C25 C26 DOUB N N 5 EDU C23 N21 SING N N 6 EDU C03 O01 SING N N 7 EDU C03 C06 SING N N 8 EDU C26 N18 SING N N 9 EDU O08 C06 SING N N 10 EDU O08 C16 SING N N 11 EDU N21 C19 SING N N 12 EDU C06 C09 SING N N 13 EDU N18 C19 SING N N 14 EDU N18 C16 SING N N 15 EDU C19 O20 DOUB N N 16 EDU C16 C13 SING N N 17 EDU C09 C13 SING N N 18 EDU C09 O10 SING N N 19 EDU O01 H1 SING N N 20 EDU C03 H2 SING N N 21 EDU C03 H3 SING N N 22 EDU C06 H4 SING N N 23 EDU C09 H5 SING N N 24 EDU O10 H6 SING N N 25 EDU C13 H7 SING N N 26 EDU C13 H8 SING N N 27 EDU C16 H9 SING N N 28 EDU N21 H10 SING N N 29 EDU C26 H11 SING N N 30 EDU C29 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 EDU SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2)CO" EDU InChI InChI 1.03 "InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1" EDU InChIKey InChI 1.03 CDEURGJCGCHYFH-DJLDLDEBSA-N EDU SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#C)C(=O)NC2=O" EDU SMILES CACTVS 3.385 "OC[CH]1O[CH](C[CH]1O)N2C=C(C#C)C(=O)NC2=O" EDU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O" EDU SMILES "OpenEye OEToolkits" 1.7.6 "C#CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O" # 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 EDU "SYSTEMATIC NAME" ACDLabs 12.01 "2'-deoxy-5-ethynyluridine" EDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-ethynyl-1-[(2R,4S,5R)-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 EDU "Create component" 2014-02-12 RCSB EDU "Initial release" 2014-08-13 RCSB #