data_O7E # _chem_comp.id O7E _chem_comp.name ;6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N2 O11 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-31 _chem_comp.pdbx_modified_date 2013-11-29 _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 396.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O7E _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 3WK1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 O7E O3P O3P O 0 1 N N N 18.899 33.524 37.431 -5.837 0.278 -0.112 O3P O7E 1 O7E P P P 0 1 N N N 19.013 34.650 38.403 -4.813 0.062 0.935 P O7E 2 O7E O1P O1P O 0 1 N N N 17.728 34.847 39.136 -5.136 0.999 2.204 O1P O7E 3 O7E O2P O2P O 0 1 N N N 20.204 34.507 39.314 -4.828 -1.482 1.389 O2P O7E 4 O7E "O5'" "O5'" O 0 1 N N N 19.385 35.977 37.551 -3.361 0.435 0.349 "O5'" O7E 5 O7E "C5'" "C5'" C 0 1 N N N 18.310 36.735 36.933 -2.829 -0.148 -0.843 "C5'" O7E 6 O7E "C4'" "C4'" C 0 1 N N R 19.063 37.896 36.282 -1.436 0.425 -1.113 "C4'" O7E 7 O7E "O4'" "O4'" O 0 1 N N N 18.141 38.607 35.420 -0.496 -0.054 -0.126 "O4'" O7E 8 O7E "C3'" "C3'" C 0 1 N N S 19.566 38.916 37.266 -0.892 -0.097 -2.462 "C3'" O7E 9 O7E "O3'" "O3'" O 0 1 N N N 20.676 39.611 36.664 -1.095 0.873 -3.491 "O3'" O7E 10 O7E "C2'" "C2'" C 0 1 N N R 18.384 39.866 37.354 0.617 -0.305 -2.203 "C2'" O7E 11 O7E "O2'" "O2'" O 0 1 N N N 18.849 41.144 37.758 1.392 0.530 -3.065 "O2'" O7E 12 O7E "C1'" "C1'" C 0 1 N N R 17.884 39.918 35.914 0.806 0.115 -0.729 "C1'" O7E 13 O7E N1 N1 N 0 1 N N N 16.425 40.198 35.814 1.788 -0.753 -0.073 N1 O7E 14 O7E C2 C2 C 0 1 N N N 15.502 39.504 36.486 1.520 -2.062 0.069 C2 O7E 15 O7E O2 O2 O 0 1 N N N 15.825 38.554 37.207 0.465 -2.499 -0.350 O2 O7E 16 O7E N3 N3 N 0 1 N N N 14.197 39.834 36.408 2.386 -2.901 0.662 N3 O7E 17 O7E C4 C4 C 0 1 N N N 13.750 40.845 35.657 3.563 -2.445 1.138 C4 O7E 18 O7E O4 O4 O 0 1 N N N 12.509 41.071 35.650 4.350 -3.202 1.675 O4 O7E 19 O7E C5 C5 C 0 1 N N N 14.653 41.597 34.926 3.879 -1.018 0.994 C5 O7E 20 O7E C6 C6 C 0 1 N N N 15.981 41.226 35.028 2.972 -0.214 0.381 C6 O7E 21 O7E C7 C7 C 0 1 N N N 16.873 41.827 34.056 3.247 1.233 0.214 C7 O7E 22 O7E O71 O71 O 0 1 N N N 17.481 41.114 33.270 3.738 1.642 -0.818 O71 O7E 23 O7E O72 O72 O 0 1 N N N 16.953 43.283 34.146 2.953 2.094 1.207 O72 O7E 24 O7E C8 C8 C 0 1 N N N 17.047 43.945 35.396 3.250 3.496 0.974 C8 O7E 25 O7E C9 C9 C 0 1 N N N 16.319 45.270 35.334 2.849 4.313 2.204 C9 O7E 26 O7E H1 H1 H 0 1 N N N 17.090 34.211 38.834 -5.998 0.829 2.609 H1 O7E 27 O7E H2 H2 H 0 1 N N N 20.674 33.710 39.099 -4.180 -1.696 2.075 H2 O7E 28 O7E H3 H3 H 0 1 N N N 17.594 37.097 37.685 -2.760 -1.229 -0.718 H3 O7E 29 O7E H4 H4 H 0 1 N N N 17.779 36.133 36.181 -3.485 0.080 -1.683 H4 O7E 30 O7E H5 H5 H 0 1 N N N 19.906 37.500 35.697 -1.468 1.514 -1.112 H5 O7E 31 O7E H6 H6 H 0 1 N N N 19.810 38.469 38.241 -1.369 -1.041 -2.726 H6 O7E 32 O7E H7 H7 H 0 1 N N N 21.009 40.262 37.271 -0.772 0.597 -4.360 H7 O7E 33 O7E H8 H8 H 0 1 N N N 17.608 39.468 38.025 0.887 -1.352 -2.342 H8 O7E 34 O7E H9 H9 H 0 1 N N N 19.158 41.100 38.655 1.265 0.349 -4.007 H9 O7E 35 O7E H10 H10 H 0 1 N N N 18.454 40.672 35.351 1.120 1.157 -0.669 H10 O7E 36 O7E H11 H11 H 0 1 N N N 13.536 39.300 36.934 2.164 -3.841 0.749 H11 O7E 37 O7E H12 H12 H 0 1 N N N 14.338 42.427 34.311 4.814 -0.619 1.360 H12 O7E 38 O7E H13 H13 H 0 1 N N N 16.594 43.316 36.177 4.317 3.616 0.790 H13 O7E 39 O7E H14 H14 H 0 1 N N N 18.106 44.122 35.636 2.690 3.847 0.107 H14 O7E 40 O7E H15 H15 H 0 1 N N N 16.396 45.777 36.307 3.072 5.366 2.029 H15 O7E 41 O7E H16 H16 H 0 1 N N N 16.772 45.901 34.555 1.782 4.194 2.388 H16 O7E 42 O7E H17 H17 H 0 1 N N N 15.260 45.095 35.095 3.409 3.963 3.071 H17 O7E 43 # 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 O7E O71 C7 DOUB N N 1 O7E C7 O72 SING N N 2 O7E C7 C6 SING N N 3 O7E O72 C8 SING N N 4 O7E C5 C6 DOUB N N 5 O7E C5 C4 SING N N 6 O7E C6 N1 SING N N 7 O7E C9 C8 SING N N 8 O7E "O4'" "C1'" SING N N 9 O7E "O4'" "C4'" SING N N 10 O7E O4 C4 DOUB N N 11 O7E C4 N3 SING N N 12 O7E N1 "C1'" SING N N 13 O7E N1 C2 SING N N 14 O7E "C1'" "C2'" SING N N 15 O7E "C4'" "C5'" SING N N 16 O7E "C4'" "C3'" SING N N 17 O7E N3 C2 SING N N 18 O7E C2 O2 DOUB N N 19 O7E "O3'" "C3'" SING N N 20 O7E "C5'" "O5'" SING N N 21 O7E "C3'" "C2'" SING N N 22 O7E "C2'" "O2'" SING N N 23 O7E O3P P DOUB N N 24 O7E "O5'" P SING N N 25 O7E P O1P SING N N 26 O7E P O2P SING N N 27 O7E O1P H1 SING N N 28 O7E O2P H2 SING N N 29 O7E "C5'" H3 SING N N 30 O7E "C5'" H4 SING N N 31 O7E "C4'" H5 SING N N 32 O7E "C3'" H6 SING N N 33 O7E "O3'" H7 SING N N 34 O7E "C2'" H8 SING N N 35 O7E "O2'" H9 SING N N 36 O7E "C1'" H10 SING N N 37 O7E N3 H11 SING N N 38 O7E C5 H12 SING N N 39 O7E C8 H13 SING N N 40 O7E C8 H14 SING N N 41 O7E C9 H15 SING N N 42 O7E C9 H16 SING N N 43 O7E C9 H17 SING N N 44 # 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 O7E SMILES ACDLabs 12.01 "O=C(OCC)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O" O7E InChI InChI 1.03 "InChI=1S/C12H17N2O11P/c1-2-23-11(18)5-3-7(15)13-12(19)14(5)10-9(17)8(16)6(25-10)4-24-26(20,21)22/h3,6,8-10,16-17H,2,4H2,1H3,(H,13,15,19)(H2,20,21,22)/t6-,8-,9-,10-/m1/s1" O7E InChIKey InChI 1.03 DZWXMWNQARNSMH-PEBGCTIMSA-N O7E SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" O7E SMILES CACTVS 3.385 "CCOC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" O7E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)C1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" O7E SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)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 O7E "SYSTEMATIC NAME" ACDLabs 12.01 ;6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate) ; O7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 3-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-bis(oxidanylidene)pyrimidine-4-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O7E "Create component" 2013-10-31 PDBJ O7E "Initial release" 2013-12-04 RCSB #